From b886f339da99e443ce64930c8336dc4f13828ee1 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 4 Jun 2024 14:50:26 -0400 Subject: [PATCH 01/35] Compute coordination numbers with 4 methods --- 20250604_CN_4_methods/URhIn.cif | 127 ++++++++++ coordination/calculator.py | 90 +++++++ coordination/data.py | 136 +++++++++++ coordination/geometry.py | 0 coordination/handler.py | 29 +++ coordination/optimize.py | 228 ++++++++++++++++++ .../environment/environment_neighbor.py | 97 ++++---- test-coordination.py | 69 ++++++ util/prompt.py | 14 ++ 9 files changed, 741 insertions(+), 49 deletions(-) create mode 100644 20250604_CN_4_methods/URhIn.cif create mode 100644 coordination/calculator.py create mode 100644 coordination/data.py create mode 100644 coordination/geometry.py create mode 100644 coordination/handler.py create mode 100644 coordination/optimize.py create mode 100644 test-coordination.py diff --git a/20250604_CN_4_methods/URhIn.cif b/20250604_CN_4_methods/URhIn.cif new file mode 100644 index 0000000..d5e63c3 --- /dev/null +++ b/20250604_CN_4_methods/URhIn.cif @@ -0,0 +1,127 @@ +############################################################################## +# # +# In-Rh-U # URhIn # 380981 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_380981 +_audit_creation_date 2023-07-02 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380981 +_database_code_PDF 04-002-7389 + +# Entry summary + +_chemical_formula_structural 'U Rh In' +_chemical_formula_sum 'In Rh U' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type ZrNiAl,hP9,189 +_chemical_formula_weight 455.8 + +# Bibliographic data + +_publ_section_title +'Magnetic structures of some UTM compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1995 +_journal_volume 140/144 +_journal_page_first 1377 +_journal_page_last 1378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.476 +_cell_length_b 7.476 +_cell_length_c 3.881 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 187.9 +_cell_formula_units_Z 3 +_space_group_IT_number 189 +_space_group_name_H-M_alt 'P -6 2 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x, -x+y, -z' + 5 '-x, -x+y, z' + 6 '-y, x-y, -z' + 7 '-y, x-y, z' + 8 'x, y, -z' + 9 'x-y, -y, -z' + 10 'x-y, -y, z' + 11 'y, x, -z' + 12 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + U + Rh +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 3 g 0.2505 0 0.5 1 + U1 U 3 f 0.5925 0 0 1 + Rh1 Rh 2 d 0.333333 0.666667 0.5 1 + Rh2 Rh 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 12.09 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 380981 + diff --git a/coordination/calculator.py b/coordination/calculator.py new file mode 100644 index 0000000..d9c1b87 --- /dev/null +++ b/coordination/calculator.py @@ -0,0 +1,90 @@ +from preprocess.cif_parser import get_atom_type + + +def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): + methods = { + "dist_by_shortest_dist": [], + "dist_by_CIF_rad_sum": [], + "dist_by_CIF_rad_refined_sum": [], + "dist_by_Pauling_rad_sum": [], + } + + norm_dists_per_label = {} + max_gaps_per_label = {} + + for ref_label, connection_data in all_labels_connections.items(): + # Initialize each label + norm_dists_per_label[ref_label] = {key: [] for key in methods} + max_gaps_per_label[ref_label] = { + method: {"max_gap": 0, "cn": -1} for method in methods + } + # Limit to 20 connection data points + connection_data = connection_data[:20] + shortest_dist = connection_data[0][1] + previous_values = {method: None for method in methods} + + for i, connection in enumerate(connection_data): + connected_label = connection[0] + # Get new rad sum for each ref label + CIF_rad_sum_norm_value = get_rad_sum_value( + rad_sum, "CIF_rad_sum", ref_label, connected_label + ) + CIF_rad_sum_refined_norm_value = get_rad_sum_value( + rad_sum, "CIF_rad_refined_sum", ref_label, connected_label + ) + Pauling_rad_sum_norm_value = get_rad_sum_value( + rad_sum, "Pauling_rad_sum", ref_label, connected_label + ) + pair_dist = connection[1] + # Compute normalized distances + norm_dist_by_shortest_dist = compute_normalized_value( + pair_dist, shortest_dist + ) + norm_dist_by_CIF_rad_sum = compute_normalized_value( + pair_dist, CIF_rad_sum_norm_value + ) + norm_dist_by_CIF_rad_refined_sum = compute_normalized_value( + pair_dist, CIF_rad_sum_refined_norm_value + ) + norm_dist_by_Pauling_rad_sum = compute_normalized_value( + pair_dist, Pauling_rad_sum_norm_value + ) + + # Store distances + distances = { + "dist_by_shortest_dist": norm_dist_by_shortest_dist, + "dist_by_CIF_rad_sum": norm_dist_by_CIF_rad_sum, + "dist_by_CIF_rad_refined_sum": norm_dist_by_CIF_rad_refined_sum, + "dist_by_Pauling_rad_sum": norm_dist_by_Pauling_rad_sum, + } + + for method, norm_distance in distances.items(): + norm_dists_per_label[ref_label][method].append(norm_distance) + + # Calculate and update max gaps + if previous_values[method] is not None: + current_gap = round( + abs(norm_distance - previous_values[method]), 3 + ) + if ( + current_gap + > max_gaps_per_label[ref_label][method]["max_gap"] + ): + max_gaps_per_label[ref_label][method][ + "max_gap" + ] = current_gap + max_gaps_per_label[ref_label][method]["cn"] = i + + previous_values[method] = norm_distance + + return max_gaps_per_label + + +def compute_normalized_value(number, ref_number): + return round((number / ref_number), 5) + + +def get_rad_sum_value(rad_sum, method_name, ref_label, other_label): + ref_element = get_atom_type(ref_label) + other_element = get_atom_type(other_label) + return rad_sum[method_name][f"{ref_element}-{other_element}"] diff --git a/coordination/data.py b/coordination/data.py new file mode 100644 index 0000000..837ecd7 --- /dev/null +++ b/coordination/data.py @@ -0,0 +1,136 @@ +def get_radii_data(): + """ + Return a dictionary of element radii data. + """ + data = { + "Si": [1.176, 1.316], + "Sc": [1.641, 1.620], + "Fe": [1.242, 1.260], + "Co": [1.250, 1.252], + "Ni": [1.246, 1.244], + "Ga": [1.243, 1.408], + "Ge": [1.225, 1.366], + "Y": [1.783, 1.797], + "Ru": [1.324, 1.336], + "Rh": [1.345, 1.342], + "Pd": [1.376, 1.373], + "In": [1.624, 1.660], + "Sn": [1.511, 1.620], + "Sb": [1.434, 1.590], + "La": [1.871, 1.871], + "Ce": [1.819, 1.818], + "Pr": [1.820, 1.824], + "Nd": [1.813, 1.818], + "Sm": [1.793, 1.850], + "Eu": [1.987, 2.084], + "Gd": [1.787, 1.795], + "Tb": [1.764, 1.773], + "Dy": [1.752, 1.770], + "Ho": [1.745, 1.761], + "Er": [1.734, 1.748], + "Tm": [1.726, 1.743], + "Yb": [1.939, 1.933], + "Lu": [1.718, 1.738], + "Os": [1.337, 1.350], + "Ir": [1.356, 1.355], + "Pt": [1.387, 1.385], + "Th": [1.798, 1.795], + "U": [1.377, 1.51], + "Al": [1.310, 1.310], + } + + radii_data = { + k: {"CIF_radius_element": v[0], "Pauling_R(CN12)": v[1]} + for k, v in data.items() + } + + return radii_data + + +def get_atom_radii(atoms, radii_data): + """ + Returns atom radii data for a list of atoms from radii data + """ + radii = {} + for atom in atoms: + radii[atom] = { + "CIF": radii_data[atom]["CIF_radius_element"], + "Pauling": radii_data[atom]["Pauling_R(CN12)"], + } + + return radii + + +# def compute_rad_sum_binary( +# A_CIF, B_CIF, A_CIF_refined, B_CIF_refined, A_Pauling, B_Pauling +# ): +# """ +# Computes sum of radii for binary compounds. +# """ +# return { +# "CIF_rad_sum": { +# "A_A": A_CIF * 2, +# "A_B": A_CIF + B_CIF, +# "B_A": B_CIF + A_CIF, +# "B_B": B_CIF * 2, +# }, +# "CIF_rad_refined_sum": { +# "A_A": A_CIF_refined * 2, +# "A_B": A_CIF_refined + B_CIF_refined, +# "B_A": B_CIF_refined + A_CIF_refined, +# "B_B": B_CIF_refined * 2, +# }, +# "Pauling_rad_sum": { +# "A_A": A_Pauling * 2, +# "A_B": A_Pauling + B_Pauling, +# "B_A": B_Pauling + A_Pauling, +# "B_B": B_Pauling * 2, +# }, +# } + + +def compute_rad_sum_ternary( + CIF_rads, CIF_rads_refined, Pauling_rads, elements +): + """ + Computes sum of radii for ternary compounds. + """ + R, M, X = elements + R_CIF, M_CIF, X_CIF = CIF_rads + R_CIF_refined, M_CIF_refined, X_CIF_refined = CIF_rads_refined + R_Pauling, M_Pauling, X_Pauling = Pauling_rads + return { + "CIF_rad_sum": { + f"{R}-{R}": R_CIF * 2, + f"{R}-{M}": R_CIF + M_CIF, + f"{R}-{X}": R_CIF + X_CIF, + f"{M}-{R}": M_CIF + R_CIF, + f"{M}-{M}": M_CIF * 2, + f"{M}-{X}": M_CIF + X_CIF, + f"{X}-{R}": X_CIF + R_CIF, + f"{X}-{M}": X_CIF + M_CIF, + f"{X}-{X}": X_CIF * 2, + }, + "CIF_rad_refined_sum": { + f"{R}-{R}": R_CIF_refined * 2, + f"{R}-{M}": R_CIF_refined + M_CIF_refined, + f"{R}-{X}": R_CIF_refined + X_CIF_refined, + f"{M}-{R}": M_CIF_refined + R_CIF_refined, + f"{M}-{M}": M_CIF_refined * 2, + f"{M}-{X}": M_CIF_refined + X_CIF_refined, + f"{X}-{R}": X_CIF_refined + R_CIF_refined, + f"{X}-{M}": X_CIF_refined + M_CIF_refined, + f"{X}-{X}": X_CIF_refined * 2, + }, + "Pauling_rad_sum": { + f"{R}-{R}": R_Pauling * 2, + f"{R}-{M}": R_Pauling + M_Pauling, + f"{R}-{X}": R_Pauling + X_Pauling, + f"{M}-{R}": M_Pauling + R_Pauling, + f"{M}-{M}": M_Pauling * 2, + f"{M}-{X}": M_Pauling + X_Pauling, + f"{X}-{R}": X_Pauling + R_Pauling, + f"{X}-{M}": X_Pauling + M_Pauling, + f"{X}-{X}": X_Pauling * 2, + }, + } diff --git a/coordination/geometry.py b/coordination/geometry.py new file mode 100644 index 0000000..e69de29 diff --git a/coordination/handler.py b/coordination/handler.py new file mode 100644 index 0000000..523126b --- /dev/null +++ b/coordination/handler.py @@ -0,0 +1,29 @@ +from preprocess import cif_parser_handler, supercell_handler +from postprocess.environment import environment_neighbor + + +def get_connected_points(file_path, cut_off_radius=5.0): + result = cif_parser_handler.get_cif_info(file_path) + + ( + _, + lengths, + angles, + _, + supercell_points, + labels, + _, + ) = result + + unitcell_points = supercell_handler.get_flattened_points_from_unitcell( + file_path + ) + all_labels_connections = environment_neighbor.get_all_labels_connections( + labels, + unitcell_points, + supercell_points, + cut_off_radius, + lengths, + angles, + ) + return all_labels_connections diff --git a/coordination/optimize.py b/coordination/optimize.py new file mode 100644 index 0000000..73b25ce --- /dev/null +++ b/coordination/optimize.py @@ -0,0 +1,228 @@ +from functools import partial +from scipy.optimize import minimize + + +def objective_binary(params, A_CIF_rad, B_CIF_rad): + """ + Calculates the objective value for binary systems by computing the sum of squared percent differences + between original and refined CIF radii for two atoms. + """ + A_CIF_rad_refined, B_CIF_rad_refined = params + + # Calculate differences between original and refined radii + A_CIF_rad_diff = A_CIF_rad - A_CIF_rad_refined + B_CIF_rad_diff = B_CIF_rad - B_CIF_rad_refined + + # Calculate percent differences + A_CIF_rad_diff_percent = A_CIF_rad_diff / A_CIF_rad + B_CIF_rad_diff_percent = B_CIF_rad_diff / B_CIF_rad + + # Square the percent differences + A_CIF_rad_diff_percent_squared = A_CIF_rad_diff_percent**2 + B_CIF_rad_diff_percent_squared = B_CIF_rad_diff_percent**2 + + # Return the sum of squared percent differences + return A_CIF_rad_diff_percent_squared + B_CIF_rad_diff_percent_squared + + +def objective_ternary(params, R_CIF_rad, M_CIF_rad, X_CIF_rad): + """ + Calculates the objective value for ternary systems by computing the sum of squared percent differences + between original and refined CIF radii for three atoms. + """ + R_CIF_rad_refined, M_CIF_rad_refined, X_CIF_rad_refined = params + + # Calculate differences between original and refined radii + R_CIF_rad_diff = R_CIF_rad - R_CIF_rad_refined + M_CIF_rad_diff = M_CIF_rad - M_CIF_rad_refined + X_CIF_rad_diff = X_CIF_rad - X_CIF_rad_refined + + # Calculate percent differences + R_CIF_rad_diff_percent = R_CIF_rad_diff / R_CIF_rad + M_CIF_rad_diff_percent = M_CIF_rad_diff / M_CIF_rad + X_CIF_rad_diff_percent = X_CIF_rad_diff / X_CIF_rad + + # Square the percent differences + R_CIF_rad_diff_percent_squared = R_CIF_rad_diff_percent**2 + M_CIF_rad_diff_percent_squared = M_CIF_rad_diff_percent**2 + X_CIF_rad_diff_percent_squared = X_CIF_rad_diff_percent**2 + + # Return the sum of squared percent differences + return ( + R_CIF_rad_diff_percent_squared + + M_CIF_rad_diff_percent_squared + + X_CIF_rad_diff_percent_squared + ) + + +def constraint_binary_1(params, shortest_AA): + A_CIF_rad_refined, B_CIF_rad_refined = params + return shortest_AA - (2 * A_CIF_rad_refined) + + +def constraint_binary_2(params, shortest_BB): + A_CIF_rad_refined, B_CIF_rad_refined = params + return shortest_BB - (2 * B_CIF_rad_refined) + + +def constraint_binary_3(params, shortest_AB): + A_CIF_rad_refined, B_CIF_rad_refined = params + return shortest_AB - (A_CIF_rad_refined + B_CIF_rad_refined) + + +def constraint_ternary(params, shortest_distance, labels): + # Assuming labels will be something like "RR", "MX", etc. + multipliers = { + "RR": (2, 0, 0), + "MM": (0, 2, 0), + "XX": (0, 0, 2), + "RM": (1, 1, 0), + "MX": (0, 1, 1), + "RX": (1, 0, 1), + } + + multiplier = multipliers[labels] + sum_refined = sum(m * p for m, p in zip(multiplier, params)) + return shortest_distance - sum_refined + + +def optimize_CIF_rad_binary( + A_CIF_rad, B_CIF_rad, shortest_distances_pair, return_obj_value=False +): + """ + Optimizes CIF radii for a binary system, given the initial radii and shortest distances between atom pairs. + It sets up the constraints based on the shortest distances and employs the minimizer to optimize the radii. + """ + + # Construct constraint dictionaries + con1 = { + "type": "eq", + "fun": partial( + constraint_binary_1, shortest_AA=shortest_distances_pair["AA"] + ), + } + con2 = { + "type": "eq", + "fun": partial( + constraint_binary_2, shortest_BB=shortest_distances_pair["BB"] + ), + } + con3 = { + "type": "eq", + "fun": partial( + constraint_binary_3, shortest_AB=shortest_distances_pair["AB"] + ), + } + + constraints_AA_AB = [con1, con3] + constraints_AA_BB = [con1, con2] + constraints_AB_AA = [con3, con1] + constraints_AB_BB = [con3, con2] + constraints_BB_AA = [con2, con1] + constraints_BB_AB = [con2, con3] + + constraint_mapping = { + ("AA", "AB"): constraints_AA_AB, + ("AA", "BB"): constraints_AA_BB, + ("AB", "AA"): constraints_AB_AA, + ("AB", "BB"): constraints_AB_BB, + ("BB", "AA"): constraints_BB_AA, + ("BB", "AB"): constraints_BB_AB, + } + + # Sort distances + sorted_distances = sorted( + shortest_distances_pair.items(), key=lambda x: x[1] + ) + + # Extract shortest pairs + first_shortest_pair = sorted_distances[0][0] + second_shortest_pair = sorted_distances[1][0] + + # Define the initial guess for the minimizer + init_guess = [A_CIF_rad, B_CIF_rad] + + result = None + pair = (first_shortest_pair, second_shortest_pair) + if pair in constraint_mapping: + objective_func = partial( + objective_binary, A_CIF_rad=A_CIF_rad, B_CIF_rad=B_CIF_rad + ) + result = minimize( + objective_func, init_guess, constraints=constraint_mapping[pair] + ) + else: + print(f"No constraints defined for pair {pair}.") + + if return_obj_value: + return result.x, result.fun + else: + return result.x + + +def optimize_CIF_rad_ternary( + R_CIF_rad, + M_CIF_rad, + X_CIF_rad, + shortest_distances_pair, + return_obj_value=False, +): + """ + Optimizes CIF radii for a ternary system, given the initial radii and shortest distances between atom pairs. + It sets up the constraints based on the shortest distances and employs the minimizer to optimize the radii. + """ + # Create generic constraints based on shortest distances + constraints = {} + for label, dist in shortest_distances_pair.items(): + constraints[label] = { + "type": "eq", + "fun": partial( + constraint_ternary, shortest_distance=dist, labels=label + ), + } + + # Map these constraints to pairings + constraint_mapping = {} + labels = list(shortest_distances_pair.keys()) + for i, label1 in enumerate(labels): + for label2 in labels[i + 1 :]: + constraint_mapping[(label1, label2)] = [ + constraints[label1], + constraints[label2], + ] + constraint_mapping[(label2, label1)] = [ + constraints[label2], + constraints[label1], + ] + + # Sort distances + sorted_distances = sorted( + shortest_distances_pair.items(), key=lambda x: x[1] + ) + + # Extract shortest pairs + first_shortest_pair = sorted_distances[0][0] + second_shortest_pair = sorted_distances[1][0] + + # Define the initial guess for the minimizer + init_guess = [R_CIF_rad, M_CIF_rad, X_CIF_rad] + + result = None + pair = (first_shortest_pair, second_shortest_pair) + if pair in constraint_mapping: + objective_func = partial( + objective_ternary, + R_CIF_rad=R_CIF_rad, + M_CIF_rad=M_CIF_rad, + X_CIF_rad=X_CIF_rad, + ) + result = minimize( + objective_func, init_guess, constraints=constraint_mapping[pair] + ) + else: + print(f"No constraints defined for pair {pair}.") + + if return_obj_value: + return result.x, result.fun + else: + return result.x diff --git a/postprocess/environment/environment_neighbor.py b/postprocess/environment/environment_neighbor.py index c86f883..e8e84b8 100644 --- a/postprocess/environment/environment_neighbor.py +++ b/postprocess/environment/environment_neighbor.py @@ -149,7 +149,6 @@ def get_all_labels_connections( cutoff_radius, lengths, angles, - is_cn_used, ): """ Computes all pair distances per site label. @@ -177,55 +176,55 @@ def get_all_labels_connections( all_labels_connections[label] = connections - # Determine coordination number - if is_cn_used: - all_labels_connections = filter_connections_with_cn( - all_labels_connections - ) + # # Determine coordination number + # if is_cn_used: + # all_labels_connections = filter_connections_with_cn( + # all_labels_connections + # ) - all_labels_connections = add_diff_after(all_labels_connections) + # all_labels_connections = add_diff_after(all_labels_connections) return all_labels_connections -def filter_connections_with_cn( - labels_connections, nearest_neighbor_max_count=20 -): - """ - Reduces the number of connections based on the CN. - """ - filtered_connections = {} - for label, label_data in labels_connections.items(): - # Limit to the first nearest_neighbor_max_count distances - limited_label_data = label_data[:nearest_neighbor_max_count] - - if not limited_label_data: - continue - - # Calculate normalized distances - normalized_distances = calculate_normalized_distances( - limited_label_data - ) - - # Calculate diffs between consecutive normalized distances - normalized_dist_diffs = calculate_normalized_dist_diffs( - normalized_distances - ) - - # Find the maximum gap and its position - if normalized_dist_diffs: - max_gap = max(normalized_dist_diffs) - max_gap_index = normalized_dist_diffs.index(max_gap) + 2 - filtered_connections[label] = limited_label_data[:max_gap_index] - - return filtered_connections - - -def calculate_normalized_distances(connections): - """ - Calculates normalized distances for each connection - """ - min_dist = connections[0][1] - normalized_distances = [ - np.round(dist / min_dist, 3) for _, dist, _, _ in connections - ] - return normalized_distances +# def filter_connections_with_cn( +# labels_connections, nearest_neighbor_max_count=20 +# ): +# """ +# Reduces the number of connections based on the CN. +# """ +# filtered_connections = {} +# for label, label_data in labels_connections.items(): +# # Limit to the first nearest_neighbor_max_count distances +# limited_label_data = label_data[:nearest_neighbor_max_count] + +# if not limited_label_data: +# continue + +# # Calculate normalized distances +# normalized_distances = calculate_normalized_distances( +# limited_label_data +# ) + +# # Calculate diffs between consecutive normalized distances +# normalized_dist_diffs = calculate_normalized_dist_diffs( +# normalized_distances +# ) + +# # Find the maximum gap and its position +# if normalized_dist_diffs: +# max_gap = max(normalized_dist_diffs) +# max_gap_index = normalized_dist_diffs.index(max_gap) + 2 +# filtered_connections[label] = limited_label_data[:max_gap_index] + +# return filtered_connections + + +# def calculate_normalized_distances(connections): +# """ +# Calculates normalized distances for each connection +# """ +# min_dist = connections[0][1] +# normalized_distances = [ +# np.round(dist / min_dist, 3) for _, dist, _, _ in connections +# ] +# return normalized_distances diff --git a/test-coordination.py b/test-coordination.py new file mode 100644 index 0000000..60f250c --- /dev/null +++ b/test-coordination.py @@ -0,0 +1,69 @@ +# The goal is determine the CN methods + +import os +import time +from coordination import handler as cn_handler +from coordination import calculator as cn_calculator +from coordination import optimize, data +from util import folder, prompt +from preprocess import cif_parser +from postprocess.environment import environment_util + +file_path = "20250604_CN_4_methods/URhIn.cif" +all_labels_connections = cn_handler.get_connected_points( + file_path, cut_off_radius=10 +) +# Use dummby values for all radius? + +""" +Step 1. Get connection dict data for URhIn with cutoff distance of 10 +""" +print(prompt.log_conneted_points(all_labels_connections)) +formula = "URhIn" + + +shortest_dists_per_pair = ( + environment_util.get_pair_distances_dict_for_binary_ternary( + all_labels_connections, formula + ) +) + +min_dist_per_pair = {} +for key, distances in shortest_dists_per_pair.items(): + min_dist_per_pair[key] = min(distances) + +""" +Here {'RR': 3.881, 'MM': 3.881, 'XX': 3.244, 'RM': 2.983, 'MX': 2.697, 'RX': 3.21} +SAF INT_UNI_shortest_homoatomic_dist 3.24367, shortest_heteroatomic_dist 2.69678 +""" + +""" +Step 2. Get 4 radius types +""" +R = "U" +M = "Rh" +X = "In" +elements = (R, M, X) +atom_radii = data.get_atom_radii(elements, data.get_radii_data()) +R_CIF_rad, R_Pauling_rad = atom_radii[R]["CIF"], atom_radii[R]["Pauling"] +M_CIF_rad, M_Pauling_rad = atom_radii[M]["CIF"], atom_radii[M]["Pauling"] +X_CIF_rad, X_Pauling_rad = atom_radii[X]["CIF"], atom_radii[X]["Pauling"] +CIF_rads_refined = optimize.optimize_CIF_rad_ternary( + R_CIF_rad, M_CIF_rad, X_CIF_rad, min_dist_per_pair +) +CIF_rads = (R_CIF_rad, M_CIF_rad, X_CIF_rad) +Pauling_rads = (R_Pauling_rad, M_Pauling_rad, X_Pauling_rad) +rad_sum_ternary = data.compute_rad_sum_ternary( + CIF_rads, CIF_rads_refined, Pauling_rads, elements +) + +# Step 3. Find coordination number with 4 method +max_gaps_per_label = cn_calculator.compute_normalized_dists_in_connections( + rad_sum_ternary, all_labels_connections +) + +for label, cn_per_method in max_gaps_per_label.items(): + print(label) + print(cn_per_method) + +# Step 4. diff --git a/util/prompt.py b/util/prompt.py index b4d288c..6d06872 100644 --- a/util/prompt.py +++ b/util/prompt.py @@ -1,5 +1,6 @@ import textwrap import click +import logging from click import style, echo from util import folder import json @@ -184,3 +185,16 @@ def system_analysis_intro_prompt(): "\nNote: All of the .cif files must be either binary or ternary files" " or combined. Only up to 3 unique elements are allowed." ) + + +def log_conneted_points(all_labels_connections): + for label, connections in all_labels_connections.items(): + print(f"\nAtom site {label}:") + for ( + label, + dist, + coords_1, + coords_2, + ) in connections: + print(f"{label} {dist} {coords_1}, {coords_2}") + print() From e74ff347f56828f09fe5bf25a9c871c77a5eb4b7 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 4 Jun 2024 15:21:21 -0400 Subject: [PATCH 02/35] Extract polyhedron geometry info --- coordination/calculator.py | 4 +-- coordination/geometry.py | 66 ++++++++++++++++++++++++++++++++++++++ test-coordination.py | 33 +++++++++++++++++-- util/unit.py | 7 ++++ 4 files changed, 105 insertions(+), 5 deletions(-) diff --git a/coordination/calculator.py b/coordination/calculator.py index d9c1b87..41567bd 100644 --- a/coordination/calculator.py +++ b/coordination/calculator.py @@ -16,7 +16,7 @@ def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): # Initialize each label norm_dists_per_label[ref_label] = {key: [] for key in methods} max_gaps_per_label[ref_label] = { - method: {"max_gap": 0, "cn": -1} for method in methods + method: {"max_gap": 0, "CN": -1} for method in methods } # Limit to 20 connection data points connection_data = connection_data[:20] @@ -73,7 +73,7 @@ def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): max_gaps_per_label[ref_label][method][ "max_gap" ] = current_gap - max_gaps_per_label[ref_label][method]["cn"] = i + max_gaps_per_label[ref_label][method]["CN"] = i previous_values[method] = norm_distance diff --git a/coordination/geometry.py b/coordination/geometry.py index e69de29..f4e865c 100644 --- a/coordination/geometry.py +++ b/coordination/geometry.py @@ -0,0 +1,66 @@ +from util import prompt, unit +import numpy as np +from scipy.spatial import ConvexHull + + +def compute_polyhedron_metrics(polyhedron_points, central_atom_coord, hull): + """ + Computes various metrics related to a given polyhedron defined by its vertices. + """ + center_of_mass = np.mean(polyhedron_points[hull.vertices, :], axis=0) + vector_to_center_of_mass = center_of_mass - central_atom_coord + distance_to_center = np.linalg.norm(vector_to_center_of_mass) + + edges = set() + for simplex in hull.simplices: + for i in range(-1, len(simplex) - 1): + if (simplex[i], simplex[i + 1]) not in edges and ( + simplex[i + 1], + simplex[i], + ) not in edges: + edges.add((simplex[i], simplex[i + 1])) + + # Basic polyhedron info + number_of_edges = len(edges) + number_of_faces = len(hull.simplices) + number_of_vertices = len(polyhedron_points) + + face_centers = np.mean(polyhedron_points[hull.simplices], axis=1) + distances_to_faces = np.linalg.norm( + face_centers - central_atom_coord, axis=1 + ) + shortest_distance_to_face = np.min(distances_to_faces) + + edge_centers = np.array( + [ + (polyhedron_points[edge[0]] + polyhedron_points[edge[1]]) / 2 + for edge in edges + ] + ) + distances_to_edges = np.linalg.norm( + edge_centers - central_atom_coord, axis=1 + ) + shortest_distance_to_edge = np.min(distances_to_edges) + + radius_of_inscribed_sphere = shortest_distance_to_face + + volume_of_inscribed_sphere = ( + 4 / 3 * np.pi * radius_of_inscribed_sphere**3 + ) + + packing_efficiency = volume_of_inscribed_sphere / hull.volume + + data = { + "volume_of_polyhedron": hull.volume, + "distance_to_center": distance_to_center, + "number_of_vertices": number_of_vertices, + "number_of_edges": number_of_edges, + "number_of_faces": number_of_faces, + "shortest_distance_to_face": shortest_distance_to_face, + "shortest_distance_to_edge": shortest_distance_to_edge, + "volume_of_inscribed_sphere": volume_of_inscribed_sphere, + "packing_efficiency": packing_efficiency, + } + + prompt.print_dict_in_json(unit.round_dict_values(data)) + return unit.round_dict_values(data) diff --git a/test-coordination.py b/test-coordination.py index 60f250c..21761f8 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -2,12 +2,16 @@ import os import time +import numpy as np from coordination import handler as cn_handler from coordination import calculator as cn_calculator +from coordination import geometry as cn_geometry from coordination import optimize, data from util import folder, prompt from preprocess import cif_parser from postprocess.environment import environment_util +from collections import Counter +from scipy.spatial import ConvexHull file_path = "20250604_CN_4_methods/URhIn.cif" all_labels_connections = cn_handler.get_connected_points( @@ -61,9 +65,32 @@ max_gaps_per_label = cn_calculator.compute_normalized_dists_in_connections( rad_sum_ternary, all_labels_connections ) - +# Step 4. Compute geometry of CN polyhedron for label, cn_per_method in max_gaps_per_label.items(): print(label) - print(cn_per_method) + for method, CN_data in cn_per_method.items(): + print(method, CN_data) + # Use the index from cn + connection_data = all_labels_connections[label][: CN_data["CN"]] + polyhedron_points = [] + central_atom_coord = [] + + # Assume each connection is structured properly to extract needed data + for connection in connection_data: + if len(connection) > 3: # Check if connection has enough data + central_atom_coord = connection[ + 2 + ] # Central atom's coordinates + polyhedron_points.append( + connection[3] + ) # Coordinates of points making up the polyhedron -# Step 4. + try: + hull = ConvexHull(polyhedron_points) + except: + print(f"\nError in determining polyhedron for {label}.\n") + continue + polyhedron_points = np.array(polyhedron_points) + polyhedron_metrics = cn_geometry.compute_polyhedron_metrics( + polyhedron_points, central_atom_coord, hull + ) diff --git a/util/unit.py b/util/unit.py index f26eba4..9004095 100755 --- a/util/unit.py +++ b/util/unit.py @@ -16,3 +16,10 @@ def rounded_distance(distance, precision=2): """ return round(distance, precision) + + +def round_dict_values(dict, precision=3): + rounded_dict = { + k: round(v, 3) if isinstance(v, float) else v for k, v in dict.items() + } + return rounded_dict From c34d7a1c45ba44da19bf2d227456feb610c1a874 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 4 Jun 2024 16:44:32 -0400 Subject: [PATCH 03/35] Generate polyhedron with labels and colors --- coordination/geometry.py | 24 ++++++--- coordination/geometry_handler.py | 68 +++++++++++++++++++++++++ coordination/handler.py | 4 ++ coordination/polyhedron.py | 85 ++++++++++++++++++++++++++++++++ test-coordination.py | 45 +++++------------ 5 files changed, 187 insertions(+), 39 deletions(-) create mode 100644 coordination/geometry_handler.py create mode 100644 coordination/polyhedron.py diff --git a/coordination/geometry.py b/coordination/geometry.py index f4e865c..51cd0b3 100644 --- a/coordination/geometry.py +++ b/coordination/geometry.py @@ -1,15 +1,28 @@ -from util import prompt, unit +from util import unit import numpy as np -from scipy.spatial import ConvexHull -def compute_polyhedron_metrics(polyhedron_points, central_atom_coord, hull): +def compute_center_of_mass_and_distance( + polyhedron_points, hull, central_atom_coord +): """ - Computes various metrics related to a given polyhedron defined by its vertices. + Calculate the center of mass of a polyhedron and the distance from the center + of mass to a given point. """ center_of_mass = np.mean(polyhedron_points[hull.vertices, :], axis=0) vector_to_center_of_mass = center_of_mass - central_atom_coord distance_to_center = np.linalg.norm(vector_to_center_of_mass) + return center_of_mass, distance_to_center + + +def compute_polyhedron_metrics(polyhedron_points, central_atom_coord, hull): + """ + Compute various metrics related to a given polyhedron. + """ + # Calculate the center of mass and distance to center + center_of_mass, distance_to_center = compute_center_of_mass_and_distance( + polyhedron_points, hull, central_atom_coord + ) edges = set() for simplex in hull.simplices: @@ -52,7 +65,7 @@ def compute_polyhedron_metrics(polyhedron_points, central_atom_coord, hull): data = { "volume_of_polyhedron": hull.volume, - "distance_to_center": distance_to_center, + "distance_from_avg_point_to_center": distance_to_center, "number_of_vertices": number_of_vertices, "number_of_edges": number_of_edges, "number_of_faces": number_of_faces, @@ -62,5 +75,4 @@ def compute_polyhedron_metrics(polyhedron_points, central_atom_coord, hull): "packing_efficiency": packing_efficiency, } - prompt.print_dict_in_json(unit.round_dict_values(data)) return unit.round_dict_values(data) diff --git a/coordination/geometry_handler.py b/coordination/geometry_handler.py new file mode 100644 index 0000000..2d721a9 --- /dev/null +++ b/coordination/geometry_handler.py @@ -0,0 +1,68 @@ +from util import folder, prompt +from coordination import geometry as cn_geometry +from preprocess import cif_parser_handler, supercell_handler +from postprocess.environment import environment_neighbor +import numpy as np +from scipy.spatial import ConvexHull + + +def find_best_polyhedron(max_gaps_per_label, all_labels_connections): + """ + Find the best polyhedron for each label based on the minimum distance to center + from polyhedron metrics. + """ + best_polyhedrons = {} + + for label, CN_data_per_method in max_gaps_per_label.items(): + # Initialize variables to track the best polyhedron + min_distance_to_center = float("inf") + best_polyhedron_metrics = None + best_method_used = ( + None # Track which method was used for the best metrics + ) + + # Loop through each method + for method, CN_data in CN_data_per_method.items(): + connection_data = all_labels_connections[label][: CN_data["CN"]] + polyhedron_points = [] + central_atom_coord = [] + + # Extract the necessary data from connections + for connection in connection_data: + if len(connection) > 3: + central_atom_coord = connection[2] + polyhedron_points.append(connection[3]) + + try: + hull = ConvexHull(polyhedron_points) + polyhedron_points = np.array(polyhedron_points) + polyhedron_metrics = cn_geometry.compute_polyhedron_metrics( + polyhedron_points, central_atom_coord, hull + ) + + # Check if the current polyhedron has the lowest distance to center + if ( + polyhedron_metrics["distance_from_avg_point_to_center"] + < min_distance_to_center + ): + min_distance_to_center = polyhedron_metrics[ + "distance_from_avg_point_to_center" + ] + best_polyhedron_metrics = polyhedron_metrics + best_method_used = ( + method # Record the method that produced these metrics + ) + + except Exception as e: + print( + f"\nError in determining polyhedron for {label}: {str(e)}\n" + ) + continue + + if best_polyhedron_metrics: + best_polyhedron_metrics[ + "method_used" + ] = best_method_used # Add method information to the metrics + best_polyhedrons[label] = best_polyhedron_metrics + + return best_polyhedrons diff --git a/coordination/handler.py b/coordination/handler.py index 523126b..dbc2975 100644 --- a/coordination/handler.py +++ b/coordination/handler.py @@ -1,5 +1,9 @@ +from util import folder, prompt +from coordination import geometry as cn_geometry from preprocess import cif_parser_handler, supercell_handler from postprocess.environment import environment_neighbor +import numpy as np +from scipy.spatial import ConvexHull def get_connected_points(file_path, cut_off_radius=5.0): diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py new file mode 100644 index 0000000..f9d39b0 --- /dev/null +++ b/coordination/polyhedron.py @@ -0,0 +1,85 @@ +import numpy as np +import matplotlib.pyplot as plt +from mpl_toolkits.mplot3d import Axes3D +from scipy.spatial import ConvexHull +from mpl_toolkits.mplot3d.art3d import Poly3DCollection + + +def plot_polyhedrons(best_polyhedrons, all_labels_connections): + """ + Plot the best polyhedron for each label using 3D visualization with + Poly3DCollection. + """ + color_map = { + "In1": "blue", + "U1": "green", + "Rh1": "yellow", + "Rh2": "purple", + } + + for label, metrics in best_polyhedrons.items(): + number_of_vertices = metrics["number_of_vertices"] + connection_data = all_labels_connections[label][:number_of_vertices] + # List of points forming the polyhedron + polyhedron_points = [conn[3] for conn in connection_data] + vertex_labels = [conn[0] for conn in connection_data] + + # Central atom's coordinates and label from the first connection + central_atom_coord = connection_data[0][2] + central_atom_label = label + polyhedron_points.append(central_atom_coord) + vertex_labels.append(central_atom_label) + + polyhedron_points_array = np.array(polyhedron_points) + + # Set up the plot + fig = plt.figure(figsize=(10, 8)) + ax = fig.add_subplot(111, projection="3d") + hull = ConvexHull(polyhedron_points_array) + # Draw each edge individually + for simplex in hull.simplices: + for i in range(len(simplex)): + start_point = simplex[i] + end_point = simplex[(i + 1) % len(simplex)] + x_line = [ + polyhedron_points_array[start_point, 0], + polyhedron_points_array[end_point, 0], + ] + y_line = [ + polyhedron_points_array[start_point, 1], + polyhedron_points_array[end_point, 1], + ] + z_line = [ + polyhedron_points_array[start_point, 2], + polyhedron_points_array[end_point, 2], + ] + ax.plot(x_line, y_line, z_line, "k-", alpha=0.5, linewidth=1.5) + + # Use Poly3DCollection to draw faces with specified alpha and facecolor + poly3d = [ + polyhedron_points_array[simplex] for simplex in hull.simplices + ] + poly_collection = Poly3DCollection(poly3d, alpha=0.1, facecolor="cyan") + ax.add_collection3d(poly_collection) + + # Plot and label vertices with colors based on labels + for i, point in enumerate(polyhedron_points_array): + label = vertex_labels[i] + color = color_map.get( + label, "grey" + ) # Use grey as a default color if label is not found + ax.scatter(*point, color=color, s=350) + ax.text( + *point, label, color="black", alpha=0.7, fontsize=12, zorder=3 + ) + + # Set labels and title + ax.set_title(f"Best Polyhedron for {label}") + ax.set_xlabel("X Coordinate") + ax.set_ylabel("Y Coordinate") + ax.set_zlabel("Z Coordinate") + ax.autoscale_view() + # ax.set_axis_off() # Hide the axes, as requested + + # Show the plot + plt.show() diff --git a/test-coordination.py b/test-coordination.py index 21761f8..93cbdb2 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -5,7 +5,9 @@ import numpy as np from coordination import handler as cn_handler from coordination import calculator as cn_calculator -from coordination import geometry as cn_geometry +from coordination import polyhedron as cn_polyhedron +from coordination import geometry_handler + from coordination import optimize, data from util import folder, prompt from preprocess import cif_parser @@ -13,19 +15,17 @@ from collections import Counter from scipy.spatial import ConvexHull + file_path = "20250604_CN_4_methods/URhIn.cif" all_labels_connections = cn_handler.get_connected_points( file_path, cut_off_radius=10 ) # Use dummby values for all radius? +formula = "URhIn" """ Step 1. Get connection dict data for URhIn with cutoff distance of 10 """ -print(prompt.log_conneted_points(all_labels_connections)) -formula = "URhIn" - - shortest_dists_per_pair = ( environment_util.get_pair_distances_dict_for_binary_ternary( all_labels_connections, formula @@ -65,32 +65,11 @@ max_gaps_per_label = cn_calculator.compute_normalized_dists_in_connections( rad_sum_ternary, all_labels_connections ) -# Step 4. Compute geometry of CN polyhedron -for label, cn_per_method in max_gaps_per_label.items(): - print(label) - for method, CN_data in cn_per_method.items(): - print(method, CN_data) - # Use the index from cn - connection_data = all_labels_connections[label][: CN_data["CN"]] - polyhedron_points = [] - central_atom_coord = [] - - # Assume each connection is structured properly to extract needed data - for connection in connection_data: - if len(connection) > 3: # Check if connection has enough data - central_atom_coord = connection[ - 2 - ] # Central atom's coordinates - polyhedron_points.append( - connection[3] - ) # Coordinates of points making up the polyhedron +# Step 4. Find the best polyhedron from each label +best_polyhedrons = geometry_handler.find_best_polyhedron( + max_gaps_per_label, all_labels_connections +) - try: - hull = ConvexHull(polyhedron_points) - except: - print(f"\nError in determining polyhedron for {label}.\n") - continue - polyhedron_points = np.array(polyhedron_points) - polyhedron_metrics = cn_geometry.compute_polyhedron_metrics( - polyhedron_points, central_atom_coord, hull - ) +# Step 5. Use the best polyhedron to plot +prompt.print_dict_in_json(best_polyhedrons) +cn_polyhedron.plot_polyhedrons(best_polyhedrons, all_labels_connections) From 4a80166245e4923fc2c44e3a6d718aa4875c6a10 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 4 Jun 2024 23:17:32 -0400 Subject: [PATCH 04/35] Determine ring count below and above z of central atom --- 20250604_CN_4_methods/250064.cif | 152 ++++++++++++++++++++ coordination/angle.py | 52 +++++++ coordination/data_handler.py | 0 coordination/geometry_handler.py | 21 ++- coordination/polyhedron.py | 22 +-- coordination/structure.py | 51 +++++++ postprocess/environment/environment_util.py | 3 +- test-coordination.py | 103 +++++++++---- util/formula_parser.py | 17 ++- 9 files changed, 377 insertions(+), 44 deletions(-) create mode 100644 20250604_CN_4_methods/250064.cif create mode 100644 coordination/angle.py create mode 100644 coordination/data_handler.py create mode 100644 coordination/structure.py diff --git a/20250604_CN_4_methods/250064.cif b/20250604_CN_4_methods/250064.cif new file mode 100644 index 0000000..cc80f0c --- /dev/null +++ b/20250604_CN_4_methods/250064.cif @@ -0,0 +1,152 @@ +############################################################################## +# # +# Mo-Os # Mo0.65Os0.35 # 250064 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250064 +_audit_creation_date 2024-06-04 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250064 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Mo~0.7~ Os~0.3~' +_chemical_formula_sum 'Mo0.7 Os0.3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type (Cr~0.49~Fe~0.51~),tP30,136 +_chemical_formula_weight 124.2 +_chemical_melting_point 2658 + +# Bibliographic data + +_publ_section_title +'The constitution diagram of the system molybdenum-osmium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1962 +_journal_volume 4 +_journal_page_first 436 +_journal_page_last 450 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Taylor A.D.' +; +Westinghouse Electric Co. LLC +Pittsburgh +U.S.A. Pennsylvania +; +'Doyle N.J.' +; +Westinghouse Electric Co. LLC +Pittsburgh +U.S.A. Pennsylvania +; +'Kagle B.J.' +; +Westinghouse Electric Co. LLC +Pittsburgh +U.S.A. Pennsylvania +; + +# Standardized crystallographic data + +_cell_length_a 9.632 +_cell_length_b 9.632 +_cell_length_c 4.95 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 459.24 +_cell_formula_units_Z 30 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Mo + Os +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + M1A Mo 8 j 0.31733 0.31733 0.24798 0.700 + M1B Os 8 j 0.31733 0.31733 0.24798 0.300 + M2A Mo 8 i 0.06609 0.26067 0 0.700 + M2B Os 8 i 0.06609 0.26067 0 0.300 + M3A Mo 8 i 0.13122 0.53651 0 0.700 + M3B Os 8 i 0.13122 0.53651 0 0.300 + M4A Mo 4 g 0.39864 0.60136 0 0.700 + M4B Os 4 g 0.39864 0.60136 0 0.300 + M5A Mo 2 a 0 0 0 0.700 + M5B Os 2 a 0 0 0 0.300 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 13.48 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250064 + diff --git a/coordination/angle.py b/coordination/angle.py new file mode 100644 index 0000000..0047b87 --- /dev/null +++ b/coordination/angle.py @@ -0,0 +1,52 @@ +import numpy as np + + +def compute_angles_from_central_atom(CN_connections): + angles = {} + for label, connection_data in CN_connections.items(): + angles[label] = {} + vectors = [] + central_atom_coord = connection_data[0][2] + # Create vectors from the central atom to each connected point + for connection in connection_data: + point_coord = np.array(connection[3]) + central_atom_array = np.array(central_atom_coord) + vector = point_coord - central_atom_array + vectors.append(vector) + + # Calculate angles between each pair of vectors + for i in range(len(vectors)): + for j in range(i + 1, len(vectors)): + vector_i = vectors[i] + vector_j = vectors[j] + dot_product = np.dot(vector_i, vector_j) + norm_i = np.linalg.norm(vector_i) + norm_j = np.linalg.norm(vector_j) + cosine_angle = dot_product / (norm_i * norm_j) + angle = np.arccos( + np.clip(cosine_angle, -1.0, 1.0) + ) # Clip for safety + angle_degrees = np.round(np.degrees(angle), 3) + angles[label][(i, j)] = angle_degrees + + # print( + # i, + # j, + # angle_degrees, + # ln1_connections[i][2], + # ln1_connections[j][2], + # ) + return angles + + +def get_near_180_angle_atom_indices( + angles, threshold=1 +) -> list[tuple[int, int]]: + # Find pairs of indices with angles close to 180 degrees + indicies = {} + for label, angle_data in angles.items(): + indicies[label] = [] + for pair, angle in angle_data.items(): + if abs(angle - 180) <= threshold: + indicies[label].append(pair) + return indicies diff --git a/coordination/data_handler.py b/coordination/data_handler.py new file mode 100644 index 0000000..e69de29 diff --git a/coordination/geometry_handler.py b/coordination/geometry_handler.py index 2d721a9..8b55f9c 100644 --- a/coordination/geometry_handler.py +++ b/coordination/geometry_handler.py @@ -8,8 +8,9 @@ def find_best_polyhedron(max_gaps_per_label, all_labels_connections): """ - Find the best polyhedron for each label based on the minimum distance to center - from polyhedron metrics. + Find the best polyhedron for each label based on the minimum + distance between the reference atom to the avg. position of + connected atoms. """ best_polyhedrons = {} @@ -66,3 +67,19 @@ def find_best_polyhedron(max_gaps_per_label, all_labels_connections): best_polyhedrons[label] = best_polyhedron_metrics return best_polyhedrons + + +def get_CN_connections(best_polyhedrons, all_labels_connections): + """ + Retrieves connections limited by the number of vertices (CN_value) for each label. + """ + CN_connections = {} + + for label, data in best_polyhedrons.items(): + CN_value = data[ + "number_of_vertices" + ] # Extract the limit for the number of vertices + # Limit the connections for this label using CN_value + CN_connections[label] = all_labels_connections[label][:CN_value] + + return CN_connections diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index f9d39b0..0f1ee93 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -5,7 +5,7 @@ from mpl_toolkits.mplot3d.art3d import Poly3DCollection -def plot_polyhedrons(best_polyhedrons, all_labels_connections): +def plot_polyhedrons(near_180_degrees_atom_indices, CN_connections): """ Plot the best polyhedron for each label using 3D visualization with Poly3DCollection. @@ -17,15 +17,16 @@ def plot_polyhedrons(best_polyhedrons, all_labels_connections): "Rh2": "purple", } - for label, metrics in best_polyhedrons.items(): - number_of_vertices = metrics["number_of_vertices"] - connection_data = all_labels_connections[label][:number_of_vertices] + for label, conn_data in CN_connections.items(): + if not near_180_degrees_atom_indices[label]: + continue + # List of points forming the polyhedron - polyhedron_points = [conn[3] for conn in connection_data] - vertex_labels = [conn[0] for conn in connection_data] + polyhedron_points = [conn[3] for conn in conn_data] + vertex_labels = [conn[0] for conn in conn_data] # Central atom's coordinates and label from the first connection - central_atom_coord = connection_data[0][2] + central_atom_coord = conn_data[0][2] central_atom_label = label polyhedron_points.append(central_atom_coord) vertex_labels.append(central_atom_label) @@ -70,7 +71,12 @@ def plot_polyhedrons(best_polyhedrons, all_labels_connections): ) # Use grey as a default color if label is not found ax.scatter(*point, color=color, s=350) ax.text( - *point, label, color="black", alpha=0.7, fontsize=12, zorder=3 + *point, + f"{label}-{i}", + color="black", + alpha=1, + fontsize=12, + zorder=3, ) # Set labels and title diff --git a/coordination/structure.py b/coordination/structure.py new file mode 100644 index 0000000..e1d92a5 --- /dev/null +++ b/coordination/structure.py @@ -0,0 +1,51 @@ +import numpy as np + + +def get_ring_count_above_below_central_atom_z( + near_180_degrees_atom_indices, CN_connections +): + ring_counts = {} + for label, conn_data in CN_connections.items(): + # Check if there are near 180 degree connections for the label + if not near_180_degrees_atom_indices[label]: + continue + + # Initialize counts + central_z_to_bottom_atom_count = 0 + central_z_to_top_atom_count = 0 + + # Central atom's coordinates from the first connection + central_atom_coord = conn_data[0][2] + central_atom_z = central_atom_coord[2] + + # Get indices for the points that form near 180 degrees + ( + large_angle_first_idx, + large_angle_second_idx, + ) = near_180_degrees_atom_indices[label][0] + large_angle_first_idx_z = conn_data[large_angle_first_idx][3][2] + large_angle_second_idx_z = conn_data[large_angle_second_idx][3][2] + + # Determine the more positive and more negative z values + large_angle_higher_z_value = max( + large_angle_first_idx_z, large_angle_second_idx_z + ) + large_angle_lower_z_value = min( + large_angle_first_idx_z, large_angle_second_idx_z + ) + + # Count atoms based on their z coordinates relative to the central atom + for conn in conn_data: + z = conn[3][2] + if central_atom_z < z < large_angle_higher_z_value: + central_z_to_top_atom_count += 1 + elif large_angle_lower_z_value < z < central_atom_z: + central_z_to_bottom_atom_count += 1 + + # Store counts in dictionary + ring_counts[label] = { + "top_ring_count": central_z_to_top_atom_count, + "bottom_ring_count": central_z_to_bottom_atom_count, + } + + return ring_counts diff --git a/postprocess/environment/environment_util.py b/postprocess/environment/environment_util.py index d5c93ae..7e14284 100644 --- a/postprocess/environment/environment_util.py +++ b/postprocess/environment/environment_util.py @@ -12,9 +12,8 @@ def print_conneted_points(all_labels_connections): dist, coords_1, coords_2, - diff, ) in connections: - print(f"{label} {dist} {coords_1}, {coords_2}, {diff}") + print(f"{label} {dist} {coords_1}, {coords_2}") print() diff --git a/test-coordination.py b/test-coordination.py index 93cbdb2..783aca5 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -6,10 +6,12 @@ from coordination import handler as cn_handler from coordination import calculator as cn_calculator from coordination import polyhedron as cn_polyhedron +from coordination import structure as cn_structure +from coordination import angle as cn_angle from coordination import geometry_handler from coordination import optimize, data -from util import folder, prompt +from util import folder, prompt, formula_parser from preprocess import cif_parser from postprocess.environment import environment_util from collections import Counter @@ -17,12 +19,13 @@ file_path = "20250604_CN_4_methods/URhIn.cif" +formula = "URhIn" + all_labels_connections = cn_handler.get_connected_points( file_path, cut_off_radius=10 ) # Use dummby values for all radius? -formula = "URhIn" """ Step 1. Get connection dict data for URhIn with cutoff distance of 10 """ @@ -37,39 +40,85 @@ min_dist_per_pair[key] = min(distances) """ -Here {'RR': 3.881, 'MM': 3.881, 'XX': 3.244, 'RM': 2.983, 'MX': 2.697, 'RX': 3.21} -SAF INT_UNI_shortest_homoatomic_dist 3.24367, shortest_heteroatomic_dist 2.69678 +Step 2. Get 4 radius sum types """ +rad_sum = None + +sorted_formula = formula_parser.get_mendeleev_sorted_formula(formula) +if len(sorted_formula) == 3: + R = sorted_formula[0] + M = sorted_formula[1] + X = sorted_formula[2] + elements = (R, M, X) + atom_radii = data.get_atom_radii(elements, data.get_radii_data()) + R_CIF_rad, R_Pauling_rad = atom_radii[R]["CIF"], atom_radii[R]["Pauling"] + M_CIF_rad, M_Pauling_rad = atom_radii[M]["CIF"], atom_radii[M]["Pauling"] + X_CIF_rad, X_Pauling_rad = atom_radii[X]["CIF"], atom_radii[X]["Pauling"] + CIF_rads_refined = optimize.optimize_CIF_rad_ternary( + R_CIF_rad, M_CIF_rad, X_CIF_rad, min_dist_per_pair + ) + CIF_rads = (R_CIF_rad, M_CIF_rad, X_CIF_rad) + Pauling_rads = (R_Pauling_rad, M_Pauling_rad, X_Pauling_rad) + rad_sum = data.compute_rad_sum_ternary( + CIF_rads, CIF_rads_refined, Pauling_rads, elements + ) + """ -Step 2. Get 4 radius types +Step 3. Find coordination number with 4 method """ -R = "U" -M = "Rh" -X = "In" -elements = (R, M, X) -atom_radii = data.get_atom_radii(elements, data.get_radii_data()) -R_CIF_rad, R_Pauling_rad = atom_radii[R]["CIF"], atom_radii[R]["Pauling"] -M_CIF_rad, M_Pauling_rad = atom_radii[M]["CIF"], atom_radii[M]["Pauling"] -X_CIF_rad, X_Pauling_rad = atom_radii[X]["CIF"], atom_radii[X]["Pauling"] -CIF_rads_refined = optimize.optimize_CIF_rad_ternary( - R_CIF_rad, M_CIF_rad, X_CIF_rad, min_dist_per_pair -) -CIF_rads = (R_CIF_rad, M_CIF_rad, X_CIF_rad) -Pauling_rads = (R_Pauling_rad, M_Pauling_rad, X_Pauling_rad) -rad_sum_ternary = data.compute_rad_sum_ternary( - CIF_rads, CIF_rads_refined, Pauling_rads, elements -) - -# Step 3. Find coordination number with 4 method max_gaps_per_label = cn_calculator.compute_normalized_dists_in_connections( - rad_sum_ternary, all_labels_connections + rad_sum, all_labels_connections ) -# Step 4. Find the best polyhedron from each label + +""" +Step 4. Find the best polyhedron from each label +""" best_polyhedrons = geometry_handler.find_best_polyhedron( max_gaps_per_label, all_labels_connections ) -# Step 5. Use the best polyhedron to plot +""" +Step 5. Filter +""" + +""" +Step 6. Filter connected points based on CN +""" +CN_connections = geometry_handler.get_CN_connections( + best_polyhedrons, all_labels_connections +) + +environment_util.print_conneted_points(CN_connections) + prompt.print_dict_in_json(best_polyhedrons) -cn_polyhedron.plot_polyhedrons(best_polyhedrons, all_labels_connections) + +""" +Step 7. Find all angles between +""" + +# Test for In1 for only +angles = cn_angle.compute_angles_from_central_atom(CN_connections) +# print(angles) + +""" +Step 8. Get 180 angles atom index +""" +near_180_degrees_atom_indices = cn_angle.get_near_180_angle_atom_indices( + angles +) + +""" +Step 9. Find the coordinates +""" + +# cn_polyhedron.plot_polyhedrons(near_180_degrees_atom_indices, CN_connections) + +""" +Step 10. Determine the number of atoms in each ring +""" + +ring_counts = cn_structure.get_ring_count_above_below_central_atom_z( + near_180_degrees_atom_indices, CN_connections +) +print(ring_counts) diff --git a/util/formula_parser.py b/util/formula_parser.py index e3f224c..8f603e8 100644 --- a/util/formula_parser.py +++ b/util/formula_parser.py @@ -89,10 +89,19 @@ def get_subscripted_formula(formula): return formatted_formula +def get_mendeleev_sorted_formula(formula: str) -> list: + unique_elements = set() + parsed_formula = get_parsed_formula(formula) + for element, _ in parsed_formula: + unique_elements.add(element) + sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) + return sorted_unique_elements + + def get_RMX_sorted_formula_from_formulas(unique_formulas): """ - Processe a set of chemical formulas, sorts the unique elements by Mendeleev numbers, - and returns the sorted elements as R, M, and X. + Processe a set of chemical formulas, sorts the unique elements by + Mendeleev numbers, and returns the sorted elements as R, M, and X. """ # Parse unique elements from the given set of formulas unique_elements = get_unique_elements_from_formulas(unique_formulas) @@ -102,9 +111,7 @@ def get_RMX_sorted_formula_from_formulas(unique_formulas): # Ensure that there are at least three elements to unpack if len(sorted_unique_elements) < 3: - raise ValueError( - "Not enough elements to form R, M, X. Ensure there are at least three distinct elements." - ) + raise ValueError("Not enough elements to form R, M, X.") # Unpack the first three elements as R, M, X R_element, M_element, X_element = sorted_unique_elements[:3] From f0f1259e07b27c3b65514649b21c02f4c8e7a737 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 5 Jun 2024 21:32:48 -0400 Subject: [PATCH 05/35] Implement finding unary cif rad --- .gitignore | 1 + 20240308_output_test/1923821.cif | 303 ----------------- 20240308_output_test/300156.cif | 148 --------- 20240308_output_test/300158.cif | 148 --------- 20240308_output_test/300159.cif | 148 --------- 20240308_output_test/300160.cif | 148 --------- 20240308_output_test/300161.cif | 148 --------- 20240308_output_test/300162.cif | 148 --------- 20240308_output_test/300163.cif | 148 --------- 20240308_output_test/554038.cif | 310 ------------------ 20240308_output_test/560709.cif | 146 --------- 20240512_SA_binary/1300872_bi.cif | 129 -------- 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coordination/unary.py delete mode 100644 green_ternary_plot.png rename postprocess/environment/{environment_util.py => env_util.py} (98%) delete mode 100644 system_analysis_files_binary_ternary.xlsx delete mode 100644 test-color-map.py delete mode 100644 test-draw-polyhedron.py create mode 100644 test-unary-rad.py delete mode 100644 ~$system_analysis_files_binary_ternary.xlsx diff --git a/.gitignore b/.gitignore index 18d08b3..e18576d 100644 --- a/.gitignore +++ b/.gitignore @@ -11,6 +11,7 @@ nodemon.json 20240531_ternary_binary_combined/ 20250519_SA_ternary_binary_CoIn/ 20240531_ErCoIn_ternary_binary/ +cif-backup-files/ # C extensions *.so diff --git a/20240308_output_test/1923821.cif b/20240308_output_test/1923821.cif deleted file mode 100644 index 995a4a6..0000000 --- a/20240308_output_test/1923821.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Pt-Sn # Pt0.5Sn0.5 m # 1923821 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1923821 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1923821 -_database_code_PDF 04-015-0499 - -# Entry summary - -_chemical_formula_structural 'Pt~0.5~ Sn~0.5~' -_chemical_formula_sum 'Pt0.50 Sn0.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu,cF4,225 -_chemical_formula_weight 156.9 - -# Bibliographic data - -_publ_section_title -; -PtM/C (M= Sn, Ru, Pd, W) based anode direct ethanol-PEMFCs: structural characteristics and cell performance -; -_journal_coden_ASTM JPSODZ -_journal_name_full 'J. Power Sources' -_journal_year 2007 -_journal_volume 171 -_journal_page_first 107 -_journal_page_last 112 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.9873 -_cell_length_b 3.9873 -_cell_length_c 3.9873 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 63.4 -_cell_formula_units_Z 4 -_space_group_IT_number 225 -_space_group_name_H-M_alt 'F m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 'x, 1/2+y, 1/2+z' - 50 '-x, 1/2-y, 1/2-z' - 51 '-x, 1/2-y, 1/2+z' - 52 '-x, 1/2-z, 1/2-y' - 53 '-x, 1/2-z, 1/2+y' - 54 '-x, 1/2+y, 1/2-z' - 55 '-x, 1/2+y, 1/2+z' - 56 '-x, 1/2+z, 1/2-y' - 57 '-x, 1/2+z, 1/2+y' - 58 '-y, 1/2-x, 1/2-z' - 59 '-y, 1/2-x, 1/2+z' - 60 '-y, 1/2-z, 1/2-x' - 61 '-y, 1/2-z, 1/2+x' - 62 '-y, 1/2+x, 1/2-z' - 63 '-y, 1/2+x, 1/2+z' - 64 '-y, 1/2+z, 1/2-x' - 65 '-y, 1/2+z, 1/2+x' - 66 '-z, 1/2-x, 1/2-y' - 67 '-z, 1/2-x, 1/2+y' - 68 '-z, 1/2-y, 1/2-x' - 69 '-z, 1/2-y, 1/2+x' - 70 '-z, 1/2+x, 1/2-y' - 71 '-z, 1/2+x, 1/2+y' - 72 '-z, 1/2+y, 1/2-x' - 73 '-z, 1/2+y, 1/2+x' - 74 'x, 1/2-y, 1/2-z' - 75 'x, 1/2-y, 1/2+z' - 76 'x, 1/2-z, 1/2-y' - 77 'x, 1/2-z, 1/2+y' - 78 'x, 1/2+y, 1/2-z' - 79 'x, 1/2+z, 1/2-y' - 80 'x, 1/2+z, 1/2+y' - 81 'y, 1/2-x, 1/2-z' - 82 'y, 1/2-x, 1/2+z' - 83 'y, 1/2-z, 1/2-x' - 84 'y, 1/2-z, 1/2+x' - 85 'y, 1/2+x, 1/2-z' - 86 'y, 1/2+x, 1/2+z' - 87 'y, 1/2+z, 1/2-x' - 88 'y, 1/2+z, 1/2+x' - 89 'z, 1/2-x, 1/2-y' - 90 'z, 1/2-x, 1/2+y' - 91 'z, 1/2-y, 1/2-x' - 92 'z, 1/2-y, 1/2+x' - 93 'z, 1/2+x, 1/2-y' - 94 'z, 1/2+x, 1/2+y' - 95 'z, 1/2+y, 1/2-x' - 96 'z, 1/2+y, 1/2+x' - 97 '1/2+x, y, 1/2+z' - 98 '1/2-x, -y, 1/2-z' - 99 '1/2-x, -y, 1/2+z' - 100 '1/2-x, -z, 1/2-y' - 101 '1/2-x, -z, 1/2+y' - 102 '1/2-x, y, 1/2-z' - 103 '1/2-x, y, 1/2+z' - 104 '1/2-x, z, 1/2-y' - 105 '1/2-x, z, 1/2+y' - 106 '1/2-y, -x, 1/2-z' - 107 '1/2-y, -x, 1/2+z' - 108 '1/2-y, -z, 1/2-x' - 109 '1/2-y, -z, 1/2+x' - 110 '1/2-y, x, 1/2-z' - 111 '1/2-y, x, 1/2+z' - 112 '1/2-y, z, 1/2-x' - 113 '1/2-y, z, 1/2+x' - 114 '1/2-z, -x, 1/2-y' - 115 '1/2-z, -x, 1/2+y' - 116 '1/2-z, -y, 1/2-x' - 117 '1/2-z, -y, 1/2+x' - 118 '1/2-z, x, 1/2-y' - 119 '1/2-z, x, 1/2+y' - 120 '1/2-z, y, 1/2-x' - 121 '1/2-z, y, 1/2+x' - 122 '1/2+x, -y, 1/2-z' - 123 '1/2+x, -y, 1/2+z' - 124 '1/2+x, -z, 1/2-y' - 125 '1/2+x, -z, 1/2+y' - 126 '1/2+x, y, 1/2-z' - 127 '1/2+x, z, 1/2-y' - 128 '1/2+x, z, 1/2+y' - 129 '1/2+y, -x, 1/2-z' - 130 '1/2+y, -x, 1/2+z' - 131 '1/2+y, -z, 1/2-x' - 132 '1/2+y, -z, 1/2+x' - 133 '1/2+y, x, 1/2-z' - 134 '1/2+y, x, 1/2+z' - 135 '1/2+y, z, 1/2-x' - 136 '1/2+y, z, 1/2+x' - 137 '1/2+z, -x, 1/2-y' - 138 '1/2+z, -x, 1/2+y' - 139 '1/2+z, -y, 1/2-x' - 140 '1/2+z, -y, 1/2+x' - 141 '1/2+z, x, 1/2-y' - 142 '1/2+z, x, 1/2+y' - 143 '1/2+z, y, 1/2-x' - 144 '1/2+z, y, 1/2+x' - 145 '1/2+x, 1/2+y, z' - 146 '1/2-x, 1/2-y, -z' - 147 '1/2-x, 1/2-y, z' - 148 '1/2-x, 1/2-z, -y' - 149 '1/2-x, 1/2-z, y' - 150 '1/2-x, 1/2+y, -z' - 151 '1/2-x, 1/2+y, z' - 152 '1/2-x, 1/2+z, -y' - 153 '1/2-x, 1/2+z, y' - 154 '1/2-y, 1/2-x, -z' - 155 '1/2-y, 1/2-x, z' - 156 '1/2-y, 1/2-z, -x' - 157 '1/2-y, 1/2-z, x' - 158 '1/2-y, 1/2+x, -z' - 159 '1/2-y, 1/2+x, z' - 160 '1/2-y, 1/2+z, -x' - 161 '1/2-y, 1/2+z, x' - 162 '1/2-z, 1/2-x, -y' - 163 '1/2-z, 1/2-x, y' - 164 '1/2-z, 1/2-y, -x' - 165 '1/2-z, 1/2-y, x' - 166 '1/2-z, 1/2+x, -y' - 167 '1/2-z, 1/2+x, y' - 168 '1/2-z, 1/2+y, -x' - 169 '1/2-z, 1/2+y, x' - 170 '1/2+x, 1/2-y, -z' - 171 '1/2+x, 1/2-y, z' - 172 '1/2+x, 1/2-z, -y' - 173 '1/2+x, 1/2-z, y' - 174 '1/2+x, 1/2+y, -z' - 175 '1/2+x, 1/2+z, -y' - 176 '1/2+x, 1/2+z, y' - 177 '1/2+y, 1/2-x, -z' - 178 '1/2+y, 1/2-x, z' - 179 '1/2+y, 1/2-z, -x' - 180 '1/2+y, 1/2-z, x' - 181 '1/2+y, 1/2+x, -z' - 182 '1/2+y, 1/2+x, z' - 183 '1/2+y, 1/2+z, -x' - 184 '1/2+y, 1/2+z, x' - 185 '1/2+z, 1/2-x, -y' - 186 '1/2+z, 1/2-x, y' - 187 '1/2+z, 1/2-y, -x' - 188 '1/2+z, 1/2-y, x' - 189 '1/2+z, 1/2+x, -y' - 190 '1/2+z, 1/2+x, y' - 191 '1/2+z, 1/2+y, -x' - 192 '1/2+z, 1/2+y, x' -loop_ - _atom_type_symbol - Pt - Sn -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Pt1 Pt 4 a 0 0 0 0.5 -Sn2 Sn 4 a 0 0 0 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 16.44 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1923821 - diff --git a/20240308_output_test/300156.cif b/20240308_output_test/300156.cif deleted file mode 100644 index 7bde17b..0000000 --- a/20240308_output_test/300156.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Ho-Rh # HoRh2Ge2 # 300156 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300156 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300156 -_database_code_PDF 04-001-3805 - -# Entry summary - -_chemical_formula_structural 'Ho Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Ho Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 515.9 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.101 -_cell_length_b 4.101 -_cell_length_c 10.196 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 171.5 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Ho -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Ho1 Ho 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.99 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300156 - diff --git a/20240308_output_test/300158.cif b/20240308_output_test/300158.cif deleted file mode 100644 index 77b5f28..0000000 --- a/20240308_output_test/300158.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Rh-Tb # TbRh2Ge2 # 300158 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300158 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300158 -_database_code_PDF 04-001-3807 - -# Entry summary - -_chemical_formula_structural 'Tb Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Rh2 Tb' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 509.9 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.118 -_cell_length_b 4.118 -_cell_length_c 10.28 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 174.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Tb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Tb1 Tb 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.71 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300158 - diff --git a/20240308_output_test/300159.cif b/20240308_output_test/300159.cif deleted file mode 100644 index 3b0adc5..0000000 --- a/20240308_output_test/300159.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Eu-Ge-Rh # EuRh2Ge2 # 300159 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300159 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300159 -_database_code_PDF 04-001-3808 - -# Entry summary - -_chemical_formula_structural 'Eu Rh~2~ Ge~2~' -_chemical_formula_sum 'Eu Ge2 Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 503.0 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.164 -_cell_length_b 4.164 -_cell_length_c 10.601 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 183.8 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Eu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Eu1 Eu 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300159 - diff --git a/20240308_output_test/300160.cif b/20240308_output_test/300160.cif deleted file mode 100644 index 3136803..0000000 --- a/20240308_output_test/300160.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Rh-Sm # SmRh2Ge2 # 300160 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300160 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300160 -_database_code_PDF 04-001-3809 - -# Entry summary - -_chemical_formula_structural 'Sm Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Rh2 Sm' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 501.4 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.125 -_cell_length_b 4.125 -_cell_length_c 10.305 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 175.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Sm -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Sm1 Sm 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.50 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300160 - diff --git a/20240308_output_test/300161.cif b/20240308_output_test/300161.cif deleted file mode 100644 index cc95ae6..0000000 --- a/20240308_output_test/300161.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Nd-Rh # NdRh2Ge2 # 300161 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300161 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300161 -_database_code_PDF 04-001-3810 - -# Entry summary - -_chemical_formula_structural 'Nd Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Nd Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 495.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.143 -_cell_length_b 4.143 -_cell_length_c 10.408 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 178.6 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Nd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Nd1 Nd 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.21 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300161 - diff --git a/20240308_output_test/300162.cif b/20240308_output_test/300162.cif deleted file mode 100644 index 08b44b7..0000000 --- a/20240308_output_test/300162.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Pr-Rh # PrRh2Ge2 # 300162 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300162 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300162 -_database_code_PDF 04-001-3811 - -# Entry summary - -_chemical_formula_structural 'Pr Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Pr Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 491.9 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.147 -_cell_length_b 4.147 -_cell_length_c 10.436 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 179.5 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Pr -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Pr1 Pr 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300162 - diff --git a/20240308_output_test/300163.cif b/20240308_output_test/300163.cif deleted file mode 100644 index 3c0bcda..0000000 --- a/20240308_output_test/300163.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Ru-Tb # TbRu2Ge2 # 300163 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300163 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300163 -_database_code_PDF 04-001-3812 - -# Entry summary - -_chemical_formula_structural 'Tb Ru~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Ru2 Tb' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 506.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.221 -_cell_length_b 4.221 -_cell_length_c 9.879 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 176 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - Tb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - Tb1 Tb 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.55 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300163 - diff --git a/20240308_output_test/554038.cif b/20240308_output_test/554038.cif deleted file mode 100644 index e68e526..0000000 --- a/20240308_output_test/554038.cif +++ /dev/null @@ -1,310 +0,0 @@ -############################################################################## -# # -# Co-Ga-La # LaCo10.9Ga2.1 # 554038 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554038 -_audit_creation_date 2024-02-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554038 -_database_code_PDF 04-006-2940 - -# Entry summary - -_chemical_formula_structural 'La Co~10.9~ Ga~2.1~' -_chemical_formula_sum 'Co10.9 Ga2.1 La' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaZn~13~,cF112,226 -_chemical_formula_weight 927.7 - -# Bibliographic data - -_publ_section_title -; -Magnetism and structural chemistry of RECo~13-x~Ga~x~ alloys (RE= La, Ce, Pr, Nd, and mischmetal MM) -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1990 -_journal_volume 68 -_journal_page_first 3504 -_journal_page_last 3507 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.4694 -_cell_length_b 11.4694 -_cell_length_c 11.4694 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1508.8 -_cell_formula_units_Z 8 -_space_group_IT_number 226 -_space_group_name_H-M_alt 'F m -3 c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, 1/2-y' - 5 '-x, -z, 1/2+y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, 1/2-y' - 9 '-x, z, 1/2+y' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, 1/2+z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, 1/2-z' - 15 '-y, x, 1/2+z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, 1/2-x' - 21 '-z, -y, 1/2+x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, 1/2-x' - 25 '-z, y, 1/2+x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, 1/2-y' - 29 'x, -z, 1/2+y' - 30 'x, y, -z' - 31 'x, z, 1/2-y' - 32 'x, z, 1/2+y' - 33 'y, -x, 1/2-z' - 34 'y, -x, 1/2+z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, 1/2-z' - 38 'y, x, 1/2+z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, 1/2-x' - 44 'z, -y, 1/2+x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, 1/2-x' - 48 'z, y, 1/2+x' - 49 'x, 1/2+y, 1/2+z' - 50 '-x, 1/2-y, 1/2-z' - 51 '-x, 1/2-y, 1/2+z' - 52 '-x, 1/2-z, 1-y' - 53 '-x, 1/2-z, 1+y' - 54 '-x, 1/2+y, 1/2-z' - 55 '-x, 1/2+y, 1/2+z' - 56 '-x, 1/2+z, 1-y' - 57 '-x, 1/2+z, 1+y' - 58 '-y, 1/2-x, 1-z' - 59 '-y, 1/2-x, 1+z' - 60 '-y, 1/2-z, 1/2-x' - 61 '-y, 1/2-z, 1/2+x' - 62 '-y, 1/2+x, 1-z' - 63 '-y, 1/2+x, 1+z' - 64 '-y, 1/2+z, 1/2-x' - 65 '-y, 1/2+z, 1/2+x' - 66 '-z, 1/2-x, 1/2-y' - 67 '-z, 1/2-x, 1/2+y' - 68 '-z, 1/2-y, 1-x' - 69 '-z, 1/2-y, 1+x' - 70 '-z, 1/2+x, 1/2-y' - 71 '-z, 1/2+x, 1/2+y' - 72 '-z, 1/2+y, 1-x' - 73 '-z, 1/2+y, 1+x' - 74 'x, 1/2-y, 1/2-z' - 75 'x, 1/2-y, 1/2+z' - 76 'x, 1/2-z, 1-y' - 77 'x, 1/2-z, 1+y' - 78 'x, 1/2+y, 1/2-z' - 79 'x, 1/2+z, 1-y' - 80 'x, 1/2+z, 1+y' - 81 'y, 1/2-x, 1-z' - 82 'y, 1/2-x, 1+z' - 83 'y, 1/2-z, 1/2-x' - 84 'y, 1/2-z, 1/2+x' - 85 'y, 1/2+x, 1-z' - 86 'y, 1/2+x, 1+z' - 87 'y, 1/2+z, 1/2-x' - 88 'y, 1/2+z, 1/2+x' - 89 'z, 1/2-x, 1/2-y' - 90 'z, 1/2-x, 1/2+y' - 91 'z, 1/2-y, 1-x' - 92 'z, 1/2-y, 1+x' - 93 'z, 1/2+x, 1/2-y' - 94 'z, 1/2+x, 1/2+y' - 95 'z, 1/2+y, 1-x' - 96 'z, 1/2+y, 1+x' - 97 '1/2+x, y, 1/2+z' - 98 '1/2-x, -y, 1/2-z' - 99 '1/2-x, -y, 1/2+z' - 100 '1/2-x, -z, 1-y' - 101 '1/2-x, -z, 1+y' - 102 '1/2-x, y, 1/2-z' - 103 '1/2-x, y, 1/2+z' - 104 '1/2-x, z, 1-y' - 105 '1/2-x, z, 1+y' - 106 '1/2-y, -x, 1-z' - 107 '1/2-y, -x, 1+z' - 108 '1/2-y, -z, 1/2-x' - 109 '1/2-y, -z, 1/2+x' - 110 '1/2-y, x, 1-z' - 111 '1/2-y, x, 1+z' - 112 '1/2-y, z, 1/2-x' - 113 '1/2-y, z, 1/2+x' - 114 '1/2-z, -x, 1/2-y' - 115 '1/2-z, -x, 1/2+y' - 116 '1/2-z, -y, 1-x' - 117 '1/2-z, -y, 1+x' - 118 '1/2-z, x, 1/2-y' - 119 '1/2-z, x, 1/2+y' - 120 '1/2-z, y, 1-x' - 121 '1/2-z, y, 1+x' - 122 '1/2+x, -y, 1/2-z' - 123 '1/2+x, -y, 1/2+z' - 124 '1/2+x, -z, 1-y' - 125 '1/2+x, -z, 1+y' - 126 '1/2+x, y, 1/2-z' - 127 '1/2+x, z, 1-y' - 128 '1/2+x, z, 1+y' - 129 '1/2+y, -x, 1-z' - 130 '1/2+y, -x, 1+z' - 131 '1/2+y, -z, 1/2-x' - 132 '1/2+y, -z, 1/2+x' - 133 '1/2+y, x, 1-z' - 134 '1/2+y, x, 1+z' - 135 '1/2+y, z, 1/2-x' - 136 '1/2+y, z, 1/2+x' - 137 '1/2+z, -x, 1/2-y' - 138 '1/2+z, -x, 1/2+y' - 139 '1/2+z, -y, 1-x' - 140 '1/2+z, -y, 1+x' - 141 '1/2+z, x, 1/2-y' - 142 '1/2+z, x, 1/2+y' - 143 '1/2+z, y, 1-x' - 144 '1/2+z, y, 1+x' - 145 '1/2+x, 1/2+y, z' - 146 '1/2-x, 1/2-y, -z' - 147 '1/2-x, 1/2-y, z' - 148 '1/2-x, 1/2-z, 1/2-y' - 149 '1/2-x, 1/2-z, 1/2+y' - 150 '1/2-x, 1/2+y, -z' - 151 '1/2-x, 1/2+y, z' - 152 '1/2-x, 1/2+z, 1/2-y' - 153 '1/2-x, 1/2+z, 1/2+y' - 154 '1/2-y, 1/2-x, 1/2-z' - 155 '1/2-y, 1/2-x, 1/2+z' - 156 '1/2-y, 1/2-z, -x' - 157 '1/2-y, 1/2-z, x' - 158 '1/2-y, 1/2+x, 1/2-z' - 159 '1/2-y, 1/2+x, 1/2+z' - 160 '1/2-y, 1/2+z, -x' - 161 '1/2-y, 1/2+z, x' - 162 '1/2-z, 1/2-x, -y' - 163 '1/2-z, 1/2-x, y' - 164 '1/2-z, 1/2-y, 1/2-x' - 165 '1/2-z, 1/2-y, 1/2+x' - 166 '1/2-z, 1/2+x, -y' - 167 '1/2-z, 1/2+x, y' - 168 '1/2-z, 1/2+y, 1/2-x' - 169 '1/2-z, 1/2+y, 1/2+x' - 170 '1/2+x, 1/2-y, -z' - 171 '1/2+x, 1/2-y, z' - 172 '1/2+x, 1/2-z, 1/2-y' - 173 '1/2+x, 1/2-z, 1/2+y' - 174 '1/2+x, 1/2+y, -z' - 175 '1/2+x, 1/2+z, 1/2-y' - 176 '1/2+x, 1/2+z, 1/2+y' - 177 '1/2+y, 1/2-x, 1/2-z' - 178 '1/2+y, 1/2-x, 1/2+z' - 179 '1/2+y, 1/2-z, -x' - 180 '1/2+y, 1/2-z, x' - 181 '1/2+y, 1/2+x, 1/2-z' - 182 '1/2+y, 1/2+x, 1/2+z' - 183 '1/2+y, 1/2+z, -x' - 184 '1/2+y, 1/2+z, x' - 185 '1/2+z, 1/2-x, -y' - 186 '1/2+z, 1/2-x, y' - 187 '1/2+z, 1/2-y, 1/2-x' - 188 '1/2+z, 1/2-y, 1/2+x' - 189 '1/2+z, 1/2+x, -y' - 190 '1/2+z, 1/2+x, y' - 191 '1/2+z, 1/2+y, 1/2-x' - 192 '1/2+z, 1/2+y, 1/2+x' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ga - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CoA Co 96 i 0 0.11924 0.18063 0.840 -Ga1B Ga 96 i 0 0.11924 0.18063 0.160 -Co2A Co 8 b 0 0 0 0.840 -Ga2B Ga 8 b 0 0 0 0.160 -La1 La 8 a 0.25 0.25 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.17 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 554038 - diff --git a/20240308_output_test/560709.cif b/20240308_output_test/560709.cif deleted file mode 100644 index 19b9cd7..0000000 --- a/20240308_output_test/560709.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Co-Ga-La # LaCo4Ga # 560709 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_560709 -_audit_creation_date 2024-02-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 560709 -_database_code_PDF 04-006-7870 - -# Entry summary - -_chemical_formula_structural 'La Co~4~ Ga' -_chemical_formula_sum 'Co4 Ga La' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 444.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic structure and anisotropy of Ga- and Al-substituted LaCo~5~ and YCo~5~ intermetallics -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 1996 -_journal_volume 53 -_journal_page_first 11550 -_journal_page_last 11556 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.16 -_cell_length_b 5.16 -_cell_length_c 4.018 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 92.6 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Ga - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Co2A Co 3 g 0.5 0 0.5 0.8 -Ga2B Ga 3 g 0.5 0 0.5 0.2 -Co1A Co 2 c 0.333333 0.666667 0 0.8 -Ga1B Ga 2 c 0.333333 0.666667 0 0.2 -La La 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.96 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'neutrons, time-of-flight' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type -; -United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, POLARIS -; -_diffrn_radiation_type 'neutrons, time-of-flight' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 560709 - diff --git a/20240512_SA_binary/1300872_bi.cif b/20240512_SA_binary/1300872_bi.cif deleted file mode 100644 index f273091..0000000 --- a/20240512_SA_binary/1300872_bi.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1300872 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1300872 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1300872 -_database_code_PDF 04-007-3555 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1998 -_journal_volume 624 -_journal_page_first 244 -_journal_page_last 250 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8282 -_cell_length_b 6.8282 -_cell_length_c 7.0908 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.6 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.34548 0.34548 0.25519 1 - Co Co 4 f 0.15002 0.15002 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray faint' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Enraf-Nonius CAD4' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3500 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 25.29 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 16 -_refine_ls_number_reflns 397 -_refine_ls_R_factor_gt 0.0422 -_refine_ls_wR_factor_gt 0.0407 - -# End of data set 1300872 - diff --git a/20240512_SA_binary/1410412_bi.cif b/20240512_SA_binary/1410412_bi.cif deleted file mode 100644 index b078261..0000000 --- a/20240512_SA_binary/1410412_bi.cif +++ /dev/null @@ -1,132 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1410412 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1410412 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1410412 -_database_code_PDF 04-010-4722 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -; -Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ -; -_journal_coden_ASTM JSSCBI -_journal_name_full 'J. Solid State Chem.' -_journal_year 2002 -_journal_volume 165 -_journal_page_first 100 -_journal_page_last 110 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8343 -_cell_length_b 6.8343 -_cell_length_c 7.0922 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 331.3 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.3454 0.3454 0.2551 1 - Co Co 4 f 0.15 0.15 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Siemens SMART' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3109 -_diffrn_reflns_theta_min 4.15 -_diffrn_reflns_theta_max 31.5 -_exptl_absorpt_coefficient_mu 25.237 -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'direct methods, Fourier synthesis' -_refine_ls_number_parameters ? -_refine_ls_number_reflns 275 -_refine_ls_R_factor_gt 0.0287 -_refine_ls_wR_factor_gt 0.0605 - -# End of data set 1410412 - diff --git a/20240512_SA_binary/1538436_bi.cif b/20240512_SA_binary/1538436_bi.cif deleted file mode 100644 index 09e15bf..0000000 --- a/20240512_SA_binary/1538436_bi.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1538436 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1538436 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1538436 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type RuIn~3~,tP16,118 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -; -The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds -; -_journal_coden_ASTM MATEG9 -_journal_name_full Materials -_journal_year 2020 -_journal_volume 13 -_journal_page_first 1 -_journal_page_last 22 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.817 -_cell_length_b 6.817 -_cell_length_c 7.088 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 329.4 -_cell_formula_units_Z 4 -_space_group_IT_number 118 -_space_group_name_H-M_alt 'P -4 n 2' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2+z' - 3 '-x, -y, z' - 4 '1/2-y, 1/2-x, 1/2-z' - 5 '-y, x, -z' - 6 '1/2+x, 1/2-y, 1/2+z' - 7 '1/2+y, 1/2+x, 1/2-z' - 8 'y, -x, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 i 0.343 0.149 0.509 1 - Co1 Co 4 f 0.15 0.35 0.25 1 - In2 In 4 e 0 0 0.237 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.13 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1538436 - diff --git a/20240512_SA_binary/450249_bi.cif b/20240512_SA_binary/450249_bi.cif deleted file mode 100644 index 048c043..0000000 --- a/20240512_SA_binary/450249_bi.cif +++ /dev/null @@ -1,169 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 450249 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_450249 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450249 -_database_code_PDF 04-002-9758 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 79 -_journal_page_first P1 -_journal_page_last P9 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.832 -_cell_length_b 6.832 -_cell_length_c 7.098 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 331.31 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 j 0.347 0.347 0.25 1 - Co1 Co 4 f 0.147 0.147 0 1 - In2 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.09 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 1 1 4.92 11 - 1 1 0 4.835 2 - 1 1 1 3.991 8 - 0 0 2 3.548 5 - 0 2 0 3.418 0.5 - 1 2 0 3.055 46 - 1 1 2 2.86 60 - 1 2 1 2.807 0.5 - 0 2 2 2.46 55 - 2 2 0 2.415 26 - 1 2 2 2.316 100 - 2 2 1 2.287 7 - 0 1 3 2.238 0.5 - 0 3 1 2.168 20 - 1 3 0 2.161 79 - 1 1 3 2.124 5 - 2 2 2 1.997 13 - 2 3 0 1.894 0.5 - 1 3 2 1.843 0.5 - 2 3 1 1.83 0.5 - 0 0 4 1.775 34 - 0 4 0 1.708 5 - 2 2 3 1.691 5 - 2 3 2 1.672 12 - 1 4 0 1.657 13 - 3 3 0 1.611 11 - 0 4 2 1.539 48 - 1 2 4 1.534 33 - 2 4 0 1.528 29 - 1 4 2 1.501 27 - 3 3 2 1.467 37 - -# End of data set 450249 - diff --git a/20240512_SA_binary/451606_bi.cif b/20240512_SA_binary/451606_bi.cif deleted file mode 100644 index ef84cd8..0000000 --- a/20240512_SA_binary/451606_bi.cif +++ /dev/null @@ -1,128 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 451606 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_451606 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451606 -_database_code_PDF 04-003-0994 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type U~3~Si~2~,tP10,127 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'The crystal structure of stoichiometric CoIn~3~' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1973 -_journal_volume 29 -_journal_page_first 2926 -_journal_page_last 2929 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.83 -_cell_length_b 6.83 -_cell_length_c 3.547 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 165.46 -_cell_formula_units_Z 2 -_space_group_IT_number 127 -_space_group_name_H-M_alt 'P 4/m b m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, -z' - 3 '1/2-x, 1/2+y, z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2-x, -z' - 7 '1/2-y, 1/2-x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 '1/2+x, 1/2-y, -z' - 11 '1/2+x, 1/2-y, z' - 12 'x, y, -z' - 13 '1/2+y, 1/2+x, -z' - 14 '1/2+y, 1/2+x, z' - 15 'y, -x, -z' - 16 'y, -x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(1) In 4 h 0.1542 0.6542 0.5 1 - Co Co 4 g 0.6499 0.1499 0 0.5 - In(2) In 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 194 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.062 -_refine_ls_wR_factor_gt ? - -# End of data set 451606 - diff --git a/20240512_SA_binary/451623_bi.cif b/20240512_SA_binary/451623_bi.cif deleted file mode 100644 index da307a7..0000000 --- a/20240512_SA_binary/451623_bi.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 # 451623 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_451623 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451623 -_database_code_PDF 04-003-1005 - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 -_chemical_melting_point 823 - -# Bibliographic data - -_publ_section_title -'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1975 -_journal_volume 31 -_journal_page_first 374 -_journal_page_last 378 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.282 -_cell_length_b 9.402 -_cell_length_c 17.846 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 886.26 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(2) In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.4971 1 - In(1) In 16 f 0.125 0.464 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 8.68(17) -_exptl_crystal_density_diffrn 8.65 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.7107 -_diffrn_reflns_number 399 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 14 -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.068 -_refine_ls_wR_factor_gt ? - -# End of data set 451623 - diff --git a/20240512_SA_binary/457677_bi.cif b/20240512_SA_binary/457677_bi.cif deleted file mode 100644 index ef316b0..0000000 --- a/20240512_SA_binary/457677_bi.cif +++ /dev/null @@ -1,165 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 457677 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_457677 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457677 -_database_code_PDF 04-003-6343 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Crystal structure of the ordered phase CoIn~3~' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1977 -_journal_volume 22 -_journal_page_first 107 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.829 -_cell_length_b 6.829 -_cell_length_c 7.094 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.83 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(i) In 8 j 0.3458 0.3458 0.25 1 - Co(f) Co 4 f 0.15 0.15 0 1 - In(e) In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used 32 -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.054 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 1 1 4.92 10 - 1 1 1 3.992 8 - 1 2 0 3.054 40 - 1 1 2 2.859 58 - 0 2 2 2.46 44 - 2 2 0 2.415 13 - 1 2 2 2.315 100 - 2 2 1 2.286 2 - 0 1 3 2.234 2 - 0 3 1 2.168 59 - 1 3 0 2.16 ? - 2 2 2 1.996 5 - 0 0 4 1.773 16 - 0 4 0 1.707 2 - 2 2 3 1.689 2 - 2 3 2 1.671 3 - 1 4 0 1.656 3 - 1 4 1 1.613 5 - 0 4 2 1.538 33 - 1 2 4 1.534 ? - 1 4 2 1.501 11 - 2 4 1 1.493 ? - 3 3 2 1.466 16 - 2 2 4 1.429 4 - 1 3 4 1.371 26 - 3 4 0 1.366 ? - 1 1 5 1.361 ? - -# End of data set 457677 - diff --git a/20250604_CN_4_methods/250064.cif b/20250604_CN_4_methods/250064.cif index cc80f0c..4012b01 100644 --- a/20250604_CN_4_methods/250064.cif +++ b/20250604_CN_4_methods/250064.cif @@ -1,152 +1,137 @@ -############################################################################## -# # -# Mo-Os # Mo0.65Os0.35 # 250064 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250064 -_audit_creation_date 2024-06-04 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250064 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Mo~0.7~ Os~0.3~' -_chemical_formula_sum 'Mo0.7 Os0.3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type (Cr~0.49~Fe~0.51~),tP30,136 -_chemical_formula_weight 124.2 -_chemical_melting_point 2658 - -# Bibliographic data - -_publ_section_title -'The constitution diagram of the system molybdenum-osmium' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1962 -_journal_volume 4 -_journal_page_first 436 -_journal_page_last 450 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Taylor A.D.' -; -Westinghouse Electric Co. LLC -Pittsburgh -U.S.A. Pennsylvania -; -'Doyle N.J.' -; -Westinghouse Electric Co. LLC -Pittsburgh -U.S.A. Pennsylvania -; -'Kagle B.J.' -; -Westinghouse Electric Co. LLC -Pittsburgh -U.S.A. Pennsylvania -; - -# Standardized crystallographic data - -_cell_length_a 9.632 -_cell_length_b 9.632 -_cell_length_c 4.95 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 459.24 -_cell_formula_units_Z 30 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Mo - Os -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - M1A Mo 8 j 0.31733 0.31733 0.24798 0.700 - M1B Os 8 j 0.31733 0.31733 0.24798 0.300 - M2A Mo 8 i 0.06609 0.26067 0 0.700 - M2B Os 8 i 0.06609 0.26067 0 0.300 - M3A Mo 8 i 0.13122 0.53651 0 0.700 - M3B Os 8 i 0.13122 0.53651 0 0.300 - M4A Mo 4 g 0.39864 0.60136 0 0.700 - M4B Os 4 g 0.39864 0.60136 0 0.300 - M5A Mo 2 a 0 0 0 0.700 - M5B Os 2 a 0 0 0 0.300 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 13.48 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250064 - +############################################################################## +# # +# Mo-Os # Mo0.65Os0.35 # 250064 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250064 +_audit_creation_date 2024-06-04 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250064 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Mo~0.7~ Os~0.3~' +_chemical_formula_sum 'Mo0.7 Os0.3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type (Cr~0.49~Fe~0.51~),tP30,136 +_chemical_formula_weight 124.2 +_chemical_melting_point 2658 + +# Bibliographic data + +_publ_section_title +'The constitution diagram of the system molybdenum-osmium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1962 +_journal_volume 4 +_journal_page_first 436 +_journal_page_last 450 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.632 +_cell_length_b 9.632 +_cell_length_c 4.95 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 459.24 +_cell_formula_units_Z 30 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Mo + Os +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Mo1A Mo 8 j 0.31733 0.31733 0.24798 0.700 +Os1B Os 8 j 0.31733 0.31733 0.24798 0.300 +Mo2A Mo 8 i 0.06609 0.26067 0 0.700 +Os2B Os 8 i 0.06609 0.26067 0 0.300 +Mo3A Mo 8 i 0.13122 0.53651 0 0.700 +Os3B Os 8 i 0.13122 0.53651 0 0.300 +Mo4A Mo 4 g 0.39864 0.60136 0 0.700 +Os4B Os 4 g 0.39864 0.60136 0 0.300 +Mo5A Mo 2 a 0 0 0 0.700 +Os5B Os 2 a 0 0 0 0.300 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 13.48 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250064 + diff --git a/20240308_output_test/539016.cif b/20250604_CN_4_methods/250064_backup.cif similarity index 60% rename from 20240308_output_test/539016.cif rename to 20250604_CN_4_methods/250064_backup.cif index c5ca09e..4012b01 100644 --- a/20240308_output_test/539016.cif +++ b/20250604_CN_4_methods/250064_backup.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Ga-La # LaCo0.5Ga3.5 # 539016 # +# Mo-Os # Mo0.65Os0.35 # 250064 # # # ############################################################################## # # @@ -18,36 +18,35 @@ # # ############################################################################## -data_539016 -_audit_creation_date 2024-02-29 +data_250064 +_audit_creation_date 2024-06-04 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 539016 -_database_code_PDF 04-005-2607 +#_database_code_PCD 250064 +_database_code_PDF ? # Entry summary -_chemical_formula_structural 'La Co~0.5~ Ga~3.5~' -_chemical_formula_sum 'Co0.5 Ga3.5 La' +_chemical_formula_structural 'Mo~0.7~ Os~0.3~' +_chemical_formula_sum 'Mo0.7 Os0.3' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 412.4 +_chemical_name_structure_type (Cr~0.49~Fe~0.51~),tP30,136 +_chemical_formula_weight 124.2 +_chemical_melting_point 2658 # Bibliographic data _publ_section_title -; -Magnetism and structural chemistry of ternary gallides RENi~x~Ga~4-x~ (RE= La, Ce, Pr, Nd, Sm, Gd, Tb) and LaCo~0.5~Ga~3.5~ -; +'The constitution diagram of the system molybdenum-osmium' _journal_coden_ASTM JCOMAH _journal_name_full 'J. Less-Common Met.' -_journal_year 1990 -_journal_volume 162 -_journal_page_first 361 -_journal_page_last 369 +_journal_year 1962 +_journal_volume 4 +_journal_page_first 436 +_journal_page_last 450 _journal_language English loop_ _publ_author_name @@ -58,59 +57,42 @@ loop_ # Standardized crystallographic data -_cell_length_a 4.346 -_cell_length_b 4.346 -_cell_length_c 10.433 +_cell_length_a 9.632 +_cell_length_b 9.632 +_cell_length_c 4.95 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 197.1 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' +_cell_volume 459.24 +_cell_formula_units_Z 30 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' 15 'y, x, -z' 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' # Atomic positions taken from type-defining entry loop_ _atom_type_symbol - Ga - Co - La + Mo + Os loop_ _atom_site_label _atom_site_type_symbol @@ -120,20 +102,26 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy -Ga1 Ga 4 e 0 0 0.387 1 -Ga1A Ga 4 d 0 0.5 0.25 0.750 -Co1B Co 4 d 0 0.5 0.25 0.250 -La1 La 2 a 0 0 0 1 +Mo1A Mo 8 j 0.31733 0.31733 0.24798 0.700 +Os1B Os 8 j 0.31733 0.31733 0.24798 0.300 +Mo2A Mo 8 i 0.06609 0.26067 0 0.700 +Os2B Os 8 i 0.06609 0.26067 0 0.300 +Mo3A Mo 8 i 0.13122 0.53651 0 0.700 +Os3B Os 8 i 0.13122 0.53651 0 0.300 +Mo4A Mo 4 g 0.39864 0.60136 0 0.700 +Os4B Os 4 g 0.39864 0.60136 0 0.300 +Mo5A Mo 2 a 0 0 0 0.700 +Os5B Os 2 a 0 0 0 0.300 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.95 +_exptl_crystal_density_diffrn 13.48 _cell_measurement_temperature ? -_cell_measurement_radiation X-rays +_cell_measurement_radiation 'X-rays, Co Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device 'Debye-Scherrer film' _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -145,5 +133,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 539016 +# End of data set 250064 diff --git a/20250605_Mo/1012697.cif b/20250605_Mo/1012697.cif new file mode 100644 index 0000000..3b370d1 --- /dev/null +++ b/20250605_Mo/1012697.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 1012697 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1012697 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1012697 +_database_code_PDF 04-021-9606 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +High temperature X-ray metallography. I. A new Debye-Scherrer camera for use at very high temperatures. II. A new parafocusing camera. III. Applications to the study of chromium, hafnium, molybdenum, rhodium, ruthenium, and tungsten +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1963 +_journal_volume 5 +_journal_page_first 258 +_journal_page_last 270 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1719 +_cell_length_b 3.1719 +_cell_length_c 3.1719 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.9 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.98 +_cell_measurement_temperature 1528 +_cell_measurement_radiation 'X-rays, Cu K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1012697 + diff --git a/20250605_Mo/1040273.cif b/20250605_Mo/1040273.cif new file mode 100644 index 0000000..5a58dac --- /dev/null +++ b/20250605_Mo/1040273.cif @@ -0,0 +1,221 @@ +############################################################################## +# # +# Mo # Mo # 1040273 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1040273 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1040273 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title 'Molybdenum (Cubic)' +_journal_coden_ASTM NBSCAA +_journal_name_full 'Natl. Bur. Stand. Circ. (U.S.)' +_journal_year 1953 +_journal_volume 539 +_journal_issue 1 +_journal_page_first 20 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1472 +_cell_length_b 3.1472 +_cell_length_c 3.1472 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature 299 +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5405 +_pd_proc_wavelength 1.5405 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 1 0 2.225 100 + 2 0 0 1.574 21 + 2 1 1 1.285 39 + 2 2 0 1.113 11 + 3 1 0 0.995 17 + 2 2 2 0.909 7 + 3 2 1 0.841 26 + +# End of data set 1040273 + diff --git a/20250605_Mo/1210794.cif b/20250605_Mo/1210794.cif new file mode 100644 index 0000000..ca8dc05 --- /dev/null +++ b/20250605_Mo/1210794.cif @@ -0,0 +1,203 @@ +############################################################################## +# # +# Mo # Mo # 1210794 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1210794 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1210794 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'A constitutional investigation of the Mo-Pd-Rh ternary system at 1100 \%C' +_journal_coden_ASTM JNUMAM +_journal_name_full 'J. Nucl. Mater.' +_journal_year 1991 +_journal_volume 186 +_journal_page_first 39 +_journal_page_last 46 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.146 +_cell_length_b 3.146 +_cell_length_c 3.146 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.1 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1210794 + diff --git a/20250605_Mo/1210864.cif b/20250605_Mo/1210864.cif new file mode 100644 index 0000000..29ad00c --- /dev/null +++ b/20250605_Mo/1210864.cif @@ -0,0 +1,203 @@ +############################################################################## +# # +# Mo # Mo # 1210864 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1210864 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1210864 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'The Ternary Alloy System Molybdenum-Rhenium-Hafnium' +_journal_coden_ASTM ASMQAW +_journal_name_full 'ASM Trans. Q.' +_journal_year 1963 +_journal_volume 56 +_journal_page_first 49 +_journal_page_last 67 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1210864 + diff --git a/20250605_Mo/1214004.cif b/20250605_Mo/1214004.cif new file mode 100644 index 0000000..67341bc --- /dev/null +++ b/20250605_Mo/1214004.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 1214004 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1214004 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1214004 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Structure and identity period of the crystal lathce of vanadium-chromium-molybdenum alloys +; +_journal_coden_ASTM DBLRAC +_journal_name_full 'Dokl. Akad. Nauk BSSR' +_journal_year 1976 +_journal_volume 20 +_journal_page_first 1068 +_journal_page_last 1071 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.15 +_cell_length_b 3.15 +_cell_length_c 3.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.3 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1214004 + diff --git a/20250605_Mo/1323467.cif b/20250605_Mo/1323467.cif new file mode 100644 index 0000000..4eee007 --- /dev/null +++ b/20250605_Mo/1323467.cif @@ -0,0 +1,211 @@ +############################################################################## +# # +# Mo # Mo # 1323467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1323467 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1323467 +_database_code_PDF 04-014-7435 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Sr~2~MgMoO~6-d~: structure, phase stability, and cation site order control of reduction +; +_journal_coden_ASTM CMATEX +_journal_name_full 'Chem. Mater.' +_journal_year 2007 +_journal_volume 19 +_journal_page_first 1035 +_journal_page_last 1043 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1461 +_cell_length_b 3.1461 +_cell_length_c 3.1461 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.1 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo1 Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Co Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'direct methods' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.0430 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1323467 + diff --git a/20250605_Mo/1323471.cif b/20250605_Mo/1323471.cif new file mode 100644 index 0000000..8e3904d --- /dev/null +++ b/20250605_Mo/1323471.cif @@ -0,0 +1,211 @@ +############################################################################## +# # +# Mo # Mo # 1323471 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1323471 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1323471 +_database_code_PDF 04-014-7439 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Sr~2~MgMoO~6-d~: structure, phase stability, and cation site order control of reduction +; +_journal_coden_ASTM CMATEX +_journal_name_full 'Chem. Mater.' +_journal_year 2007 +_journal_volume 19 +_journal_page_first 1035 +_journal_page_last 1043 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1468 +_cell_length_b 3.1468 +_cell_length_c 3.1468 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo1 Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'neutrons, time-of-flight' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, HRPD +; +_diffrn_radiation_type 'neutrons, time-of-flight' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'direct methods' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.0659 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1323471 + diff --git a/20250605_Mo/1324292.cif b/20250605_Mo/1324292.cif new file mode 100644 index 0000000..4e7a7e7 --- /dev/null +++ b/20250605_Mo/1324292.cif @@ -0,0 +1,235 @@ +############################################################################## +# # +# Mo # Mo # 1324292 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1324292 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1324292 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'X-ray crystal analysis of thirteen common metals' +_journal_coden_ASTM PHRVAO +_journal_name_full 'Phys. Rev.' +_journal_year 1921 +_journal_volume 17 +_journal_page_first 571 +_journal_page_last 588 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.143 +_cell_length_b 3.143 +_cell_length_c 3.143 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 10.28 +_exptl_crystal_density_diffrn 10.26 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.712 +_pd_proc_wavelength 0.712 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.712 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'crystal chemical considerations' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 1 0 2.215 100 + 2 0 0 1.569 50 + 2 1 1 1.283 100 + 2 2 0 1.109 35 + 3 1 0 0.993 60 + 2 2 2 0.907 10 + 3 2 1 0.839 70 + 4 0 0 0.784 5 + 3 3 0 0.739 30 + 4 2 0 0.702 20 + 3 3 2 0.669 20 + 4 2 2 0.641 20 + 4 3 1 0.616 35 + 5 2 1 0.574 25 + 4 4 0 0.554 5 + 5 3 0 0.538 25 + 6 0 0 0.523 20 + +# End of data set 1324292 + diff --git a/20250605_Mo/1324324.cif b/20250605_Mo/1324324.cif new file mode 100644 index 0000000..559e16e --- /dev/null +++ b/20250605_Mo/1324324.cif @@ -0,0 +1,222 @@ +############################################################################## +# # +# Mo # Mo # 1324324 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1324324 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1324324 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Precision measurements of the lattice constants of twelve common metals' +_journal_coden_ASTM PHRVAO +_journal_name_full 'Phys. Rev.' +_journal_year 1925 +_journal_volume 25 +_journal_page_first 753 +_journal_page_last 761 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.142 +_cell_length_b 3.142 +_cell_length_c 3.142 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 1 0 2.22 10 + 2 0 0 1.572 8 + 2 1 1 1.281 10 + 2 2 0 1.11 7 + 3 1 0 0.992 9 + 2 2 2 0.907 4 + 3 2 1 0.839 8 + 4 0 0 0.785 3 + 4 1 1 0.74 6 + 4 2 0 0.702 5 + +# End of data set 1324324 + diff --git a/20250605_Mo/1602683.cif b/20250605_Mo/1602683.cif new file mode 100644 index 0000000..3100d2d --- /dev/null +++ b/20250605_Mo/1602683.cif @@ -0,0 +1,204 @@ +############################################################################## +# # +# Mo # Mo # 1602683 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1602683 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1602683 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title 'The positions of atoms in metals' +_journal_coden_ASTM TAEEA5 +_journal_name_full 'Trans. Am. Inst. Electr. Eng.' +_journal_year 1919 +_journal_volume 38 +_journal_page_first 1445 +_journal_page_last 1466 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.15 +_cell_length_b 3.15 +_cell_length_c 3.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.3 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.712 +_pd_proc_wavelength 0.712 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1602683 + diff --git a/20250605_Mo/1715410.cif b/20250605_Mo/1715410.cif new file mode 100644 index 0000000..cf3c55c --- /dev/null +++ b/20250605_Mo/1715410.cif @@ -0,0 +1,202 @@ +############################################################################## +# # +# Mo # Mo # 1715410 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1715410 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1715410 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title 'Over den bouv van mengkristallen' +_journal_coden_ASTM PYSIA7 +_journal_name_full 'Physica (The Hague)' +_journal_year 1926 +_journal_volume 6 +_journal_page_first 64 +_journal_page_last 69 +_journal_language Dutch +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.14 +_cell_length_b 3.14 +_cell_length_c 3.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.29 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1715410 + diff --git a/20250605_Mo/1832000.cif b/20250605_Mo/1832000.cif new file mode 100644 index 0000000..07f2a75 --- /dev/null +++ b/20250605_Mo/1832000.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1832000 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1832000 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1832000 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +New Mo~3~Pb phase with A15 structure formed in solid solutions of film molybdenum - lead system +; +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 2014 +_journal_volume 115 +_journal_page_first 500 +_journal_page_last 506 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.143 +_cell_length_b 3.143 +_cell_length_c 3.143 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.26 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54051 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1832000 + diff --git a/20250605_Mo/1928758.cif b/20250605_Mo/1928758.cif new file mode 100644 index 0000000..e982481 --- /dev/null +++ b/20250605_Mo/1928758.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1928758 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1928758 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1928758 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 2892(4) + +# Bibliographic data + +_publ_section_title 'Ti-Mo System' +_journal_coden_ASTM CPDDT0 +_journal_name_full +; +Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V +; +_journal_year 1969 +_journal_volume ? +_journal_page_first 66 +_journal_page_last 68 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1474 +_cell_length_b 3.1474 +_cell_length_c 3.1474 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1928758 + diff --git a/20250605_Mo/1928761.cif b/20250605_Mo/1928761.cif new file mode 100644 index 0000000..2619515 --- /dev/null +++ b/20250605_Mo/1928761.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1928761 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1928761 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1928761 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 2892(9) + +# Bibliographic data + +_publ_section_title 'Zr-Mo System' +_journal_coden_ASTM CPDDT0 +_journal_name_full +; +Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V +; +_journal_year 1969 +_journal_volume ? +_journal_page_first 86 +_journal_page_last 89 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1928761 + diff --git a/20250605_Mo/1928767.cif b/20250605_Mo/1928767.cif new file mode 100644 index 0000000..6affb04 --- /dev/null +++ b/20250605_Mo/1928767.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1928767 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1928767 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1928767 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 2892(4) + +# Bibliographic data + +_publ_section_title 'Hf-Mo System' +_journal_coden_ASTM CPDDT0 +_journal_name_full +; +Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V +; +_journal_year 1969 +_journal_volume ? +_journal_page_first 102 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1928767 + diff --git a/20250605_Mo/1928796.cif b/20250605_Mo/1928796.cif new file mode 100644 index 0000000..6688a6b --- /dev/null +++ b/20250605_Mo/1928796.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1928796 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1928796 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1928796 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 2892(4) + +# Bibliographic data + +_publ_section_title 'Nb-Mo System' +_journal_coden_ASTM CPDDT0 +_journal_name_full +; +Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V +; +_journal_year 1969 +_journal_volume ? +_journal_page_first 131 +_journal_page_last 133 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1928796 + diff --git a/20250605_Mo/1928805.cif b/20250605_Mo/1928805.cif new file mode 100644 index 0000000..5119383 --- /dev/null +++ b/20250605_Mo/1928805.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1928805 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1928805 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1928805 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 2892 + +# Bibliographic data + +_publ_section_title 'Ta-Mo System' +_journal_coden_ASTM CPDDT0 +_journal_name_full +; +Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V +; +_journal_year 1969 +_journal_volume ? +_journal_page_first 142 +_journal_page_last 143 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1928805 + diff --git a/20250605_Mo/1928812.cif b/20250605_Mo/1928812.cif new file mode 100644 index 0000000..a188d6a --- /dev/null +++ b/20250605_Mo/1928812.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 1928812 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1928812 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1928812 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 2892 + +# Bibliographic data + +_publ_section_title 'Mo-W System' +_journal_coden_ASTM CPDDT0 +_journal_name_full +; +Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V +; +_journal_year 1969 +_journal_volume ? +_journal_page_first 154 +_journal_page_last 156 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1474 +_cell_length_b 3.1474 +_cell_length_c 3.1474 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1928812 + diff --git a/20250605_Mo/1949632.cif b/20250605_Mo/1949632.cif new file mode 100644 index 0000000..aecea30 --- /dev/null +++ b/20250605_Mo/1949632.cif @@ -0,0 +1,204 @@ +############################################################################## +# # +# Mo # Mo # 1949632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1949632 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1949632 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source +'Moon (Luna 24 AS mission), Mare Crisum' +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Structural state of native molybdenum in the lunar regolith' +_journal_coden_ASTM DESOAP +_journal_name_full 'Dokl. Earth Sci.' +_journal_year 2016 +_journal_volume 471 +_journal_page_first 1154 +_journal_page_last 1157 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.15 +_cell_length_b 3.15 +_cell_length_c 3.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.3 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation electrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'electron diffraction' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1949632 + diff --git a/20250605_Mo/1962402.cif b/20250605_Mo/1962402.cif new file mode 100644 index 0000000..9c5d302 --- /dev/null +++ b/20250605_Mo/1962402.cif @@ -0,0 +1,202 @@ +############################################################################## +# # +# Mo # Mo # 1962402 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1962402 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1962402 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title 'Synthesis of molybdenum nitrides' +_journal_coden_ASTM INOMAF +_journal_name_full 'Inorg. Mater.' +_journal_year 2020 +_journal_volume 56 +_journal_page_first 1113 +_journal_page_last 1121 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.146 +_cell_length_b 3.146 +_cell_length_c 3.146 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.1 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1962402 + diff --git a/20250605_Mo/250097.cif b/20250605_Mo/250097.cif new file mode 100644 index 0000000..77ba0c6 --- /dev/null +++ b/20250605_Mo/250097.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 250097 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250097 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250097 +_database_code_PDF 04-001-0059 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'The constitution of the chromium-niobium-molybdenum system' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1961 +_journal_volume 3 +_journal_page_first 44 +_journal_page_last 61 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1463 +_cell_length_b 3.1463 +_cell_length_c 3.1463 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.15 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250097 + diff --git a/20250605_Mo/250190.cif b/20250605_Mo/250190.cif new file mode 100644 index 0000000..c54fc43 --- /dev/null +++ b/20250605_Mo/250190.cif @@ -0,0 +1,203 @@ +############################################################################## +# # +# Mo # Mo # 250190 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250190 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250190 +_database_code_PDF 04-001-0113 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Relations between the structures of phases in the system platinum-molybdenum' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1964 +_journal_volume 6 +_journal_page_first 451 +_journal_page_last 460 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250190 + diff --git a/20250605_Mo/250388.cif b/20250605_Mo/250388.cif new file mode 100644 index 0000000..43eb840 --- /dev/null +++ b/20250605_Mo/250388.cif @@ -0,0 +1,203 @@ +############################################################################## +# # +# Mo # Mo # 250388 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250388 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250388 +_database_code_PDF 04-001-0273 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'The constitution diagram of the tungsten-molybdenum-osmium system' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 190 +_journal_page_last 205 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour 'gray silver, mirror-like' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cr Ka, Zn Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250388 + diff --git a/20250605_Mo/250697.cif b/20250605_Mo/250697.cif new file mode 100644 index 0000000..b9674e3 --- /dev/null +++ b/20250605_Mo/250697.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 250697 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250697 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250697 +_database_code_PDF 04-001-0379 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +The solid-solubility of oxygen in Nb and Nb-rich Nb-Hf, Nb-Mo and Nb-W alloys. Part III: The ternary systems Nb-Mo-O and Nb-W-O +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1967 +_journal_volume 13 +_journal_page_first 338 +_journal_page_last 351 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250697 + diff --git a/20250605_Mo/250709.cif b/20250605_Mo/250709.cif new file mode 100644 index 0000000..46537c1 --- /dev/null +++ b/20250605_Mo/250709.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 250709 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250709 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250709 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +The solid solubility of nitrogen in Nb and Nb-rich Nb-Hf, Nb-Mo and Nb-W alloys. Part II: The ternary systems Nb-Hf-N, Nb-Mo-N and Nb-W-N +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1967 +_journal_volume 13 +_journal_page_first 413 +_journal_page_last 430 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250709 + diff --git a/20240308_output_test/1612190.cif b/20250605_Mo/260171.cif similarity index 55% rename from 20240308_output_test/1612190.cif rename to 20250605_Mo/260171.cif index 04ffd9f..ba76ce6 100644 --- a/20240308_output_test/1612190.cif +++ b/20250605_Mo/260171.cif @@ -1,53 +1,53 @@ ############################################################################## # # -# In-Rh-U # URh2.4In0.6 # 1612190 # +# Mo # Mo # 260171 # # # ############################################################################## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # +# Release 2023/24 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # # # # This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # +# Hunter College - City University of New York # # # ############################################################################## -data_1612190 -_audit_creation_date 2023-07-27 +data_260171 +_audit_creation_date 2024-06-05 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1612190 -_database_code_PDF 04-008-1409 +#_database_code_PCD 260171 +_database_code_PDF 04-001-1814 # Entry summary -_chemical_formula_structural 'U Rh~2.4~ In~0.6~' -_chemical_formula_sum 'In0.60 Rh2.40 U' +_chemical_formula_structural Mo +_chemical_formula_sum Mo _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 553.9 +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 # Bibliographic data _publ_section_title ; -Formation of cubic URh~4~In and UPd~4.5~In~0.5~ phases and their characterization by X-ray-diffraction, magnetic-susceptibility, and electrical-resistivity measurements +The effect of silicon, aluminium and germanium on the stabilization of the C14 polymorph of HfMo~2~ ; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2000 -_journal_volume 297 -_journal_page_first 9 -_journal_page_last 14 +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 92 +_journal_page_first 67 +_journal_page_last 74 _journal_language English loop_ _publ_author_name @@ -58,16 +58,16 @@ loop_ # Standardized crystallographic data -_cell_length_a 3.995 -_cell_length_b 3.995 -_cell_length_c 3.995 +_cell_length_a 3.141 +_cell_length_b 3.141 +_cell_length_c 3.141 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 63.8 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' +_cell_volume 30.99 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' loop_ _space_group_symop_id _space_group_symop_operation_xyz @@ -119,11 +119,57 @@ loop_ 46 'z, x, y' 47 'z, y, -x' 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' loop_ _atom_type_symbol - Rh - In - U + Mo loop_ _atom_site_label _atom_site_type_symbol @@ -133,18 +179,14 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Rh1 Rh 3 c 0 0.5 0.5 0.8 - In2 In 3 c 0 0.5 0.5 0.2 - U U 1 a 0 0 0 1 + Mo Mo 2 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 14.43 -_cell_measurement_temperature 295 +_exptl_crystal_density_diffrn 10.28 +_cell_measurement_temperature ? _cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device diffractometer @@ -159,5 +201,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1612190 +# End of data set 260171 diff --git a/20250605_Mo/261168.cif b/20250605_Mo/261168.cif new file mode 100644 index 0000000..fda76d2 --- /dev/null +++ b/20250605_Mo/261168.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 261168 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_261168 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 261168 +_database_code_PDF 04-001-2734 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Aufbau und Mikroharte der Zwei- und Dreistoffsysteme der Metalle Niob, Tantal, Molybdan und Wolfram +; +_journal_coden_ASTM MEFGAZ +_journal_name_full Metallforschung +_journal_year 1946 +_journal_volume 1 +_journal_page_first 53 +_journal_page_last 56 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.14 +_cell_length_b 3.14 +_cell_length_c 3.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 30.96 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.29 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 261168 + diff --git a/20250605_Mo/261440.cif b/20250605_Mo/261440.cif new file mode 100644 index 0000000..b2173da --- /dev/null +++ b/20250605_Mo/261440.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 261440 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_261440 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 261440 +_database_code_PDF 04-001-2999 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Untersuchung der Dreistoffsysteme der Va- und VIa-Metalle mit Bor und Kohlenstoff +; +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1963 +_journal_volume 54 +_journal_page_first 345 +_journal_page_last 353 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 261440 + diff --git a/20250605_Mo/304922.cif b/20250605_Mo/304922.cif new file mode 100644 index 0000000..6ad6993 --- /dev/null +++ b/20250605_Mo/304922.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 304922 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_304922 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 304922 +_database_code_PDF 04-001-7225 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'The phase diagram for the rhenium-molybdenum system' +_journal_coden_ASTM RJICAQ +_journal_name_full 'Russ. J. Inorg. Chem.' +_journal_year 1959 +_journal_volume 4 +_journal_page_first 190 +_journal_page_last 195 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.14 +_cell_length_b 3.14 +_cell_length_c 3.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.29 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 304922 + diff --git a/20250605_Mo/305024.cif b/20250605_Mo/305024.cif new file mode 100644 index 0000000..666b4db --- /dev/null +++ b/20250605_Mo/305024.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 305024 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_305024 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 305024 +_database_code_PDF 04-001-7301 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +An X-ray diffraction study of high-temperature solid solutions in the chromium-molybdenum-tungsten system +; +_journal_coden_ASTM RJICAQ +_journal_name_full 'Russ. J. Inorg. Chem.' +_journal_year 1961 +_journal_volume 6 +_journal_page_first 590 +_journal_page_last 595 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.148 +_cell_length_b 3.148 +_cell_length_c 3.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.21 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 305024 + diff --git a/20250605_Mo/309030.cif b/20250605_Mo/309030.cif new file mode 100644 index 0000000..a92d21e --- /dev/null +++ b/20250605_Mo/309030.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 309030 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_309030 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 309030 +_database_code_PDF 04-001-9279 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Effect of tantalum and rhenium on the electrical properties of MoS~2~' +_journal_coden_ASTM INOMAF +_journal_name_full 'Inorg. Mater.' +_journal_year 1971 +_journal_volume 7 +_journal_page_first 381 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.145 +_cell_length_b 3.145 +_cell_length_c 3.145 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.1 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.24 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 309030 + diff --git a/20250605_Mo/311289.cif b/20250605_Mo/311289.cif new file mode 100644 index 0000000..61eb818 --- /dev/null +++ b/20250605_Mo/311289.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 311289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_311289 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 311289 +_database_code_PDF 04-002-0890 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +High temperature structure and thermal expansion of some metals as determined by X-ray diffraction data. I. Platinum, tantalum, niobium and molybdenum +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1951 +_journal_volume 22 +_journal_page_first 424 +_journal_page_last 428 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1474 +_cell_length_b 3.1474 +_cell_length_c 3.1474 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature 291 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 291 +_diffrn_measurement_device 'high-temperature camera' +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 311289 + diff --git a/20250605_Mo/313786.cif b/20250605_Mo/313786.cif new file mode 100644 index 0000000..d950d4e --- /dev/null +++ b/20250605_Mo/313786.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 313786 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_313786 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 313786 +_database_code_PDF 04-002-2703 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Activity-composition relations in refractory oxide solid solutions at high temperatures: The system Cr~2~O~3~-Al~2~O~3~ +; +_journal_coden_ASTM JACTAW +_journal_name_full 'J. Am. Ceram. Soc.' +_journal_year 1992 +_journal_volume 75 +_journal_page_first 1412 +_journal_page_last 1415 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.146 +_cell_length_b 3.146 +_cell_length_c 3.146 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.1 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 313786 + diff --git a/20250605_Mo/452158.cif b/20250605_Mo/452158.cif new file mode 100644 index 0000000..0127e6e --- /dev/null +++ b/20250605_Mo/452158.cif @@ -0,0 +1,203 @@ +############################################################################## +# # +# Mo # Mo # 452158 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452158 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452158 +_database_code_PDF 04-003-1483 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Constitution of Niobium (Columbium)-Molybdenum-Carbon Alloys' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1967 +_journal_volume 239 +_journal_page_first 1796 +_journal_page_last 1808 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 452158 + diff --git a/20250605_Mo/453052.cif b/20250605_Mo/453052.cif new file mode 100644 index 0000000..a433dfb --- /dev/null +++ b/20250605_Mo/453052.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 453052 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_453052 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 453052 +_database_code_PDF 04-003-2218 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Structure and mechanical properties of Ta-Mo alloy single crystals' +_journal_coden_ASTM AMETAR +_journal_name_full 'Acta Metall.' +_journal_year 1966 +_journal_volume 14 +_journal_page_first 621 +_journal_page_last 635 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.146 +_cell_length_b 3.146 +_cell_length_c 3.146 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.14 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature 296 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 296 +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 453052 + diff --git a/20250605_Mo/453847.cif b/20250605_Mo/453847.cif new file mode 100644 index 0000000..0e5bcdd --- /dev/null +++ b/20250605_Mo/453847.cif @@ -0,0 +1,205 @@ +############################################################################## +# # +# Mo # Mo # 453847 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_453847 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 453847 +_database_code_PDF 04-003-2919 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title 'The chromium-molybdenum diagram' +_journal_coden_ASTM DANKAS +_journal_name_full 'Dokl. Akad. Nauk SSSR' +_journal_year 1964 +_journal_volume 155 +_journal_page_first 611 +_journal_page_last 614 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.139 +_cell_length_b 3.139 +_cell_length_c 3.139 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 30.93 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.30 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 453847 + diff --git a/20250605_Mo/456873.cif b/20250605_Mo/456873.cif new file mode 100644 index 0000000..85af280 --- /dev/null +++ b/20250605_Mo/456873.cif @@ -0,0 +1,207 @@ +############################################################################## +# # +# Mo # Mo # 456873 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456873 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456873 +_database_code_PDF 04-003-5588 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Systems Titanium-Molybdenum and Titanium-Columbium' +_journal_coden_ASTM TAIMAF +_journal_name_full +'Trans. Am. Inst. Min., Metall. Pet. Eng.' +_journal_year 1951 +_journal_volume 191 +_journal_page_first 881 +_journal_page_last 888 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.14 +_cell_length_b 3.14 +_cell_length_c 3.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 30.96 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.29 +_cell_measurement_temperature 300 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 300 +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456873 + diff --git a/20250605_Mo/456885.cif b/20250605_Mo/456885.cif new file mode 100644 index 0000000..8b2f7cc --- /dev/null +++ b/20250605_Mo/456885.cif @@ -0,0 +1,207 @@ +############################################################################## +# # +# Mo # Mo # 456885 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456885 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456885 +_database_code_PDF 04-003-5598 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Constitution of Iron-Chromium-Molybdenum Alloys at 1200 \%F' +_journal_coden_ASTM TAIMAF +_journal_name_full +'Trans. Am. Inst. Min., Metall. Pet. Eng.' +_journal_year 1951 +_journal_volume 191 +_journal_page_first 331 +_journal_page_last 335 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.149 +_cell_length_b 3.149 +_cell_length_c 3.149 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.23 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.20 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456885 + diff --git a/20250605_Mo/457970.cif b/20250605_Mo/457970.cif new file mode 100644 index 0000000..f6757b6 --- /dev/null +++ b/20250605_Mo/457970.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 457970 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457970 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457970 +_database_code_PDF 04-003-6605 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Short range order of Ta-Mo b.c.c. alloys' +_journal_coden_ASTM SCRMBU +_journal_name_full 'Scr. Metall.' +_journal_year 1970 +_journal_volume 4 +_journal_page_first 213 +_journal_page_last 217 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.14 +_cell_length_b 3.14 +_cell_length_c 3.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 30.96 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.29 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 457970 + diff --git a/20250605_Mo/458684.cif b/20250605_Mo/458684.cif new file mode 100644 index 0000000..f38c431 --- /dev/null +++ b/20250605_Mo/458684.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 458684 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_458684 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 458684 +_database_code_PDF 04-003-7246 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +The constitution of molybdenum-rhodium and molybdenum-palladium alloys. The construction of two laboratory furnaces for the use above 2000 \%C +; +_journal_coden_ASTM JIMEAP +_journal_name_full 'J. Inst. Met.' +_journal_year 1958/59 +_journal_volume 87 +_journal_page_first 265 +_journal_page_last 272 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 458684 + diff --git a/20250605_Mo/458727.cif b/20250605_Mo/458727.cif new file mode 100644 index 0000000..62b94c8 --- /dev/null +++ b/20250605_Mo/458727.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 458727 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_458727 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 458727 +_database_code_PDF 04-003-7287 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +The constitution of gold-molybdenum alloys, with particular reference to the solubility of molybdenum in gold +; +_journal_coden_ASTM JIMEAP +_journal_name_full 'J. Inst. Met.' +_journal_year 1953/54 +_journal_volume 82 +_journal_page_first 471 +_journal_page_last 474 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1467 +_cell_length_b 3.1467 +_cell_length_c 3.1467 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.16 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Unicam film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 458727 + diff --git a/20250605_Mo/527281.cif b/20250605_Mo/527281.cif new file mode 100644 index 0000000..e9f0aaf --- /dev/null +++ b/20250605_Mo/527281.cif @@ -0,0 +1,207 @@ +############################################################################## +# # +# Mo # Mo # 527281 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_527281 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 527281 +_database_code_PDF 04-004-2564 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Resistivities and Lattice-Parameters of Some Palladium and Niobium Alloys' +_journal_coden_ASTM 18ISAZ +_journal_name_full +'Met. Space Age: Plansee Proc., Pap. Plansee Semin. "De Re Met.", 5th' +_journal_year 1965 +_journal_volume ? +_journal_page_first 577 +_journal_page_last 587 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1468 +_cell_length_b 3.1468 +_cell_length_c 3.1468 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.16 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 295 +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 527281 + diff --git a/20250605_Mo/529731.cif b/20250605_Mo/529731.cif new file mode 100644 index 0000000..8e8291e --- /dev/null +++ b/20250605_Mo/529731.cif @@ -0,0 +1,210 @@ +############################################################################## +# # +# Mo # Mo # 529731 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_529731 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 529731 +_database_code_PDF 04-004-4395 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'X-Ray Analysis of Technetium-Molybdenum Alloys' +_journal_coden_ASTM BAPCAQ +_journal_name_full +'Bull. Acad. Pol. Sci., Ser. Sci. Chim.' +_journal_year 1963 +_journal_volume 11 +_journal_page_first 305 +_journal_page_last 309 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54051 +_pd_proc_wavelength 1.54051 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54051 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 529731 + diff --git a/20250605_Mo/534168.cif b/20250605_Mo/534168.cif new file mode 100644 index 0000000..c896e61 --- /dev/null +++ b/20250605_Mo/534168.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 534168 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534168 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534168 +_database_code_PDF 04-004-8334 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Untersuchungen im System Vanadin-Molybdan-Kohlenstoff Stabilisierung des kubischen Molybdankarbids +; +_journal_coden_ASTM PLPUA5 +_journal_name_full 'Planseeber. Pulvermetall.' +_journal_year 1962 +_journal_volume 10 +_journal_page_first 42 +_journal_page_last 64 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.144 +_cell_length_b 3.144 +_cell_length_c 3.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.08 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 534168 + diff --git a/20250605_Mo/534333.cif b/20250605_Mo/534333.cif new file mode 100644 index 0000000..3b75f42 --- /dev/null +++ b/20250605_Mo/534333.cif @@ -0,0 +1,207 @@ +############################################################################## +# # +# Mo # Mo # 534333 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534333 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534333 +_database_code_PDF 04-004-8483 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 +_chemical_melting_point 3273 + +# Bibliographic data + +_publ_section_title +'The alloys of molybdenum and tantalum' +_journal_coden_ASTM JIMEAP +_journal_name_full 'J. Inst. Met.' +_journal_year 1951/52 +_journal_volume 80 +_journal_page_first 143 +_journal_page_last 146 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1467 +_cell_length_b 3.1467 +_cell_length_c 3.1467 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.16 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 10.17 +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'Unicam film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 534333 + diff --git a/20250605_Mo/534555.cif b/20250605_Mo/534555.cif new file mode 100644 index 0000000..db555e6 --- /dev/null +++ b/20250605_Mo/534555.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 534555 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534555 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534555 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Lattice Constants, Thermal Expansion Coefficients and Densities of Molybdenum and the Solubility of Sulphur, Selenium and Tellurium in it at 1100 \%C +; +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1968 +_journal_volume 59 +_journal_page_first 492 +_journal_page_last 495 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature 298 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 298 +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 534555 + diff --git a/20250605_Mo/534556.cif b/20250605_Mo/534556.cif new file mode 100644 index 0000000..dcf759b --- /dev/null +++ b/20250605_Mo/534556.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 534556 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534556 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534556 +_database_code_PDF 04-004-8671 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Lattice Constants, Thermal Expansion Coefficients and Densities of Molybdenum and the Solubility of Sulphur, Selenium and Tellurium in it at 1100 \%C +; +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1968 +_journal_volume 59 +_journal_page_first 492 +_journal_page_last 495 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.17 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature 298 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 298 +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 534556 + diff --git a/20250605_Mo/534840.cif b/20250605_Mo/534840.cif new file mode 100644 index 0000000..cb1a967 --- /dev/null +++ b/20250605_Mo/534840.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 534840 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534840 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534840 +_database_code_PDF 04-004-8878 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'Lattice parameter study of titanium-molybdenum and niobium-molybdenum alloys' +_journal_coden_ASTM TIIMA3 +_journal_name_full 'Trans. Indian Inst. Met.' +_journal_year 1967 +_journal_volume 20 +_journal_page_first 53 +_journal_page_last 54 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1463 +_cell_length_b 3.1463 +_cell_length_c 3.1463 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.15 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 534840 + diff --git a/20250605_Mo/535031.cif b/20250605_Mo/535031.cif new file mode 100644 index 0000000..1316afc --- /dev/null +++ b/20250605_Mo/535031.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 535031 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_535031 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 535031 +_database_code_PDF 04-004-9059 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'A study of arc-melted molybdenum-rich chromium-molybdenum alloys' +_journal_coden_ASTM TASEA7 +_journal_name_full 'Trans. Am. Soc. Met.' +_journal_year 1950 +_journal_volume 42 +_journal_page_first 1008 +_journal_page_last 1032 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.14 +_cell_length_b 3.14 +_cell_length_c 3.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 30.96 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.29 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'General Electric XRD' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 535031 + diff --git a/20250605_Mo/546208.cif b/20250605_Mo/546208.cif new file mode 100644 index 0000000..fb5e064 --- /dev/null +++ b/20250605_Mo/546208.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 546208 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546208 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546208 +_database_code_PDF 04-005-7149 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Untersuchungen der elektrischen Leitfahigkeit und des Magnetowiderstandes im System Molybdan-Sauerstoff +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1980 +_journal_volume 62 +_journal_page_first 615 +_journal_page_last 624 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.141 +_cell_length_b 3.141 +_cell_length_c 3.141 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 10.22 +_exptl_crystal_density_diffrn 10.28 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 546208 + diff --git a/20250605_Mo/554360.cif b/20250605_Mo/554360.cif new file mode 100644 index 0000000..74b3f23 --- /dev/null +++ b/20250605_Mo/554360.cif @@ -0,0 +1,206 @@ +############################################################################## +# # +# Mo # Mo # 554360 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_554360 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 554360 +_database_code_PDF 04-006-3234 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title 'Specific heat of bcc Mo~1-x~Tc~x~' +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 1979 +_journal_volume 19 +_journal_page_first 5704 +_journal_page_last 5710 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.147 +_cell_length_b 3.147 +_cell_length_c 3.147 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 554360 + diff --git a/20250605_Mo/554708.cif b/20250605_Mo/554708.cif new file mode 100644 index 0000000..57892de --- /dev/null +++ b/20250605_Mo/554708.cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Mo # Mo # 554708 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_554708 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 554708 +_database_code_PDF 04-006-3534 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +; +Elastic constants of niobium-molybdenum alloys in the temperature range -190 to +100 \%C +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1972 +_journal_volume 43 +_journal_page_first 3306 +_journal_page_last 3312 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.15 +_cell_length_b 3.15 +_cell_length_c 3.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.3 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 10.223 +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 554708 + diff --git a/20250605_Mo/Mo.zip b/20250605_Mo/Mo.zip new file mode 100644 index 0000000000000000000000000000000000000000..63de34b79da3e3e844cbc667f0182d842121ae83 GIT binary patch literal 104237 zcmZ6yWl&w)wzZu=a0>)?cXv&2cXxMpm*8#-cXxM!ySoH;TR?D!0N-No^WJmsS4GvF zwdOE>J)^bWy1W$l7t~LmK0$vnWEoWFNJlMog8KC78}_G9h@f9(>=>9BnV8wRIOvTm zOqiFt21dxt(w z^&ov=k&Q$ar?)RyNVaZ0=c 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+############################################################################## +# # +# Mo # Mo # 250121 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250121 +_audit_creation_date 2024-06-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250121 +_database_code_PDF 04-001-0074 + +# Entry summary + +_chemical_formula_structural Mo +_chemical_formula_sum Mo +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 95.9 + +# Bibliographic data + +_publ_section_title +'The equilibrium diagram of the system molybdenum-cobalt' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1963 +_journal_volume 5 +_journal_page_first 314 +_journal_page_last 324 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.1467 +_cell_length_b 3.1467 +_cell_length_c 3.1467 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 31.16 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Mo +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Mo Mo 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.23 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K, Cu K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Unicam film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250121 + diff --git a/coordination/angle.py b/coordination/angle.py index 0047b87..89d7279 100644 --- a/coordination/angle.py +++ b/coordination/angle.py @@ -14,6 +14,7 @@ def compute_angles_from_central_atom(CN_connections): vector = point_coord - central_atom_array vectors.append(vector) + print(label) # Calculate angles between each pair of vectors for i in range(len(vectors)): for j in range(i + 1, len(vectors)): @@ -29,18 +30,19 @@ def compute_angles_from_central_atom(CN_connections): angle_degrees = np.round(np.degrees(angle), 3) angles[label][(i, j)] = angle_degrees - # print( - # i, - # j, - # angle_degrees, - # ln1_connections[i][2], - # ln1_connections[j][2], - # ) + if angle_degrees > 157: + print( + i, + j, + angle_degrees, + connection_data[i][2], + connection_data[j][2], + ) return angles def get_near_180_angle_atom_indices( - angles, threshold=1 + angles, threshold=5 ) -> list[tuple[int, int]]: # Find pairs of indices with angles close to 180 degrees indicies = {} diff --git a/coordination/data.py b/coordination/data.py index 837ecd7..e04476b 100644 --- a/coordination/data.py +++ b/coordination/data.py @@ -37,6 +37,7 @@ def get_radii_data(): "Th": [1.798, 1.795], "U": [1.377, 1.51], "Al": [1.310, 1.310], + "Mo": [1.362, 1.386], } radii_data = { @@ -61,32 +62,34 @@ def get_atom_radii(atoms, radii_data): return radii -# def compute_rad_sum_binary( -# A_CIF, B_CIF, A_CIF_refined, B_CIF_refined, A_Pauling, B_Pauling -# ): -# """ -# Computes sum of radii for binary compounds. -# """ -# return { -# "CIF_rad_sum": { -# "A_A": A_CIF * 2, -# "A_B": A_CIF + B_CIF, -# "B_A": B_CIF + A_CIF, -# "B_B": B_CIF * 2, -# }, -# "CIF_rad_refined_sum": { -# "A_A": A_CIF_refined * 2, -# "A_B": A_CIF_refined + B_CIF_refined, -# "B_A": B_CIF_refined + A_CIF_refined, -# "B_B": B_CIF_refined * 2, -# }, -# "Pauling_rad_sum": { -# "A_A": A_Pauling * 2, -# "A_B": A_Pauling + B_Pauling, -# "B_A": B_Pauling + A_Pauling, -# "B_B": B_Pauling * 2, -# }, -# } +def compute_rad_sum_binary(CIF_rads, CIF_rads_refined, Pauling_rads, elements): + """ + Computes sum of radii for binary compounds. + """ + A, B = elements + A_CIF, B_CIF = CIF_rads + A_CIF_refined, B_CIF_refined = CIF_rads_refined + A_Pauling, B_Pauling = Pauling_rads + return { + "CIF_rad_sum": { + f"{A}-{A}": A_CIF * 2, + f"{A}-{B}": A_CIF + B_CIF, + f"{B}-{A}": B_CIF + A_CIF, + f"{B}-{B}": B_CIF * 2, + }, + "CIF_rad_refined_sum": { + f"{A}-{A}": A_CIF_refined * 2, + f"{A}-{B}": A_CIF_refined + B_CIF_refined, + f"{B}-{A}": B_CIF_refined + A_CIF_refined, + f"{B}-{B}": B_CIF_refined * 2, + }, + "Pauling_rad_sum": { + f"{A}-{A}": A_Pauling * 2, + f"{A}-{B}": A_Pauling + B_Pauling, + f"{B}-{A}": B_Pauling + A_Pauling, + f"{B}-{B}": B_Pauling * 2, + }, + } def compute_rad_sum_ternary( diff --git a/coordination/data_handler.py b/coordination/data_handler.py index e69de29..e91ea27 100644 --- a/coordination/data_handler.py +++ b/coordination/data_handler.py @@ -0,0 +1,73 @@ +from coordination import optimize, data +from util import folder, prompt, formula_parser +from preprocess import cif_parser +from postprocess.environment import env_util +from collections import Counter +from scipy.spatial import ConvexHull + + +def compute_rad_sum(formula, shortest_dists_per_pair): + sorted_formula = formula_parser.get_mendeleev_sorted_formula(formula) + min_dist_per_pair = {} + for key, distances in shortest_dists_per_pair.items(): + min_dist_per_pair[key] = min(distances) + + if len(sorted_formula) == 3: + return compute_rad_sum_ternary(sorted_formula, min_dist_per_pair) + + if len(sorted_formula) == 2: + return compute_rad_sum_binary(sorted_formula, min_dist_per_pair) + + +def compute_rad_sum_ternary(sorted_formula, min_dist_per_pair): + R = sorted_formula[0] + M = sorted_formula[1] + X = sorted_formula[2] + elements = (R, M, X) + atom_radii = data.get_atom_radii(elements, data.get_radii_data()) + R_CIF_rad, R_Pauling_rad = ( + atom_radii[R]["CIF"], + atom_radii[R]["Pauling"], + ) + M_CIF_rad, M_Pauling_rad = ( + atom_radii[M]["CIF"], + atom_radii[M]["Pauling"], + ) + X_CIF_rad, X_Pauling_rad = ( + atom_radii[X]["CIF"], + atom_radii[X]["Pauling"], + ) + CIF_rads_refined = optimize.optimize_CIF_rad_ternary( + R_CIF_rad, M_CIF_rad, X_CIF_rad, min_dist_per_pair + ) + CIF_rads = (R_CIF_rad, M_CIF_rad, X_CIF_rad) + Pauling_rads = (R_Pauling_rad, M_Pauling_rad, X_Pauling_rad) + rad_sum = data.compute_rad_sum_ternary( + CIF_rads, CIF_rads_refined, Pauling_rads, elements + ) + return rad_sum + + +def compute_rad_sum_binary(sorted_formula, min_dist_per_pair): + A = sorted_formula[0] + B = sorted_formula[1] + elements = (A, B) + + atom_radii = data.get_atom_radii(elements, data.get_radii_data()) + A_CIF_rad, A_Pauling_rad = ( + atom_radii[A]["CIF"], + atom_radii[A]["Pauling"], + ) + B_CIF_rad, B_Pauling_rad = ( + atom_radii[B]["CIF"], + atom_radii[B]["Pauling"], + ) + CIF_rads_refined = optimize.optimize_CIF_rad_binary( + A_CIF_rad, B_CIF_rad, min_dist_per_pair + ) + CIF_rads = (A_CIF_rad, B_CIF_rad) + Pauling_rads = (A_Pauling_rad, B_Pauling_rad) + rad_sum = data.compute_rad_sum_binary( + CIF_rads, CIF_rads_refined, Pauling_rads, elements + ) + return rad_sum diff --git a/coordination/geometry_handler.py b/coordination/geometry_handler.py index 8b55f9c..83778e0 100644 --- a/coordination/geometry_handler.py +++ b/coordination/geometry_handler.py @@ -40,7 +40,6 @@ def find_best_polyhedron(max_gaps_per_label, all_labels_connections): polyhedron_metrics = cn_geometry.compute_polyhedron_metrics( polyhedron_points, central_atom_coord, hull ) - # Check if the current polyhedron has the lowest distance to center if ( polyhedron_metrics["distance_from_avg_point_to_center"] @@ -59,6 +58,7 @@ def find_best_polyhedron(max_gaps_per_label, all_labels_connections): f"\nError in determining polyhedron for {label}: {str(e)}\n" ) continue + print() if best_polyhedron_metrics: best_polyhedron_metrics[ diff --git a/coordination/handler.py b/coordination/handler.py index dbc2975..557057d 100644 --- a/coordination/handler.py +++ b/coordination/handler.py @@ -1,6 +1,6 @@ from util import folder, prompt from coordination import geometry as cn_geometry -from preprocess import cif_parser_handler, supercell_handler +from preprocess import cif_parser_handler, supercell_handler, cif_parser from postprocess.environment import environment_neighbor import numpy as np from scipy.spatial import ConvexHull @@ -8,7 +8,6 @@ def get_connected_points(file_path, cut_off_radius=5.0): result = cif_parser_handler.get_cif_info(file_path) - ( _, lengths, @@ -30,4 +29,11 @@ def get_connected_points(file_path, cut_off_radius=5.0): lengths, angles, ) + + all_labels_connections = ( + environment_neighbor.remove_duplicates_based_on_coord2( + all_labels_connections + ) + ) + return all_labels_connections diff --git a/coordination/optimize.py b/coordination/optimize.py index 73b25ce..fe62d65 100644 --- a/coordination/optimize.py +++ b/coordination/optimize.py @@ -4,8 +4,8 @@ def objective_binary(params, A_CIF_rad, B_CIF_rad): """ - Calculates the objective value for binary systems by computing the sum of squared percent differences - between original and refined CIF radii for two atoms. + Calculates the objective value for binary systems by computing the sum of + squared percent differences between original and refined CIF radii for two atoms. """ A_CIF_rad_refined, B_CIF_rad_refined = params diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index 0f1ee93..e2a1077 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -15,6 +15,16 @@ def plot_polyhedrons(near_180_degrees_atom_indices, CN_connections): "U1": "green", "Rh1": "yellow", "Rh2": "purple", + "Mo1A": "red", + "Os1B": "red", + "Mo2A": "teal", + "Os2B": "teal", + "Mo3A": "magenta", + "Os3B": "magenta", + "Mo4A": "cyan", + "Os4B": "cyan", + "Mo5A": "olive", + "Os5B": "olive", } for label, conn_data in CN_connections.items(): @@ -80,7 +90,7 @@ def plot_polyhedrons(near_180_degrees_atom_indices, CN_connections): ) # Set labels and title - ax.set_title(f"Best Polyhedron for {label}") + ax.set_title(f"Best Polyhedron for {label}. CN={len(conn_data)}") ax.set_xlabel("X Coordinate") ax.set_ylabel("Y Coordinate") ax.set_zlabel("Z Coordinate") diff --git a/coordination/unary.py b/coordination/unary.py new file mode 100644 index 0000000..751a891 --- /dev/null +++ b/coordination/unary.py @@ -0,0 +1,98 @@ +import numpy as np +from coordination import handler as cn_handler +from coordination import unary as cn_unary +from coordination import calculator as cn_calculator +from util import folder + + +def compute_shortest_distance_for_unary(connected_points): + if not len(connected_points) == 1: + return None + + # Directly access the first and only item in the dictionary + first_key = next(iter(connected_points)) + return connected_points[first_key][0][1] + + +def compute_average_radius_by_shortest_dist(connected_points_group): + element_shortest_dists = [] + for connected_points in connected_points_group: + # Compute the shortest distance for the file + shortest_dist = cn_unary.compute_shortest_distance_for_unary( + connected_points + ) + element_shortest_dists.append(shortest_dist) + + rads = np.array(element_shortest_dists) / 2 + avg_rad = np.round(np.average(rads), 3) + + # print("Rads:", rads) + # print("Average_radius:", avg_rad) + if element_shortest_dists: + return avg_rad + else: + return 0 + + +def get_coordination_number_by_dist_min(connected_points_group): + """ + Computes the largest gap index for each group of connected points based on the shortest distance. + """ + largest_gap_indices = [] + + for connected_points in connected_points_group: + first_key = next(iter(connected_points)) + connection_data = connected_points[first_key] + + # Consider the first 20 only, or all if fewer than 20 + connection_data = connection_data[:20] + shortest_dist = connection_data[0][1] + + previous_norm_dist = None + largest_gap = 0 + largest_gap_index = 0 + + for i, connection in enumerate(connection_data): + pair_dist = connection[1] + norm_dist_by_shortest_dist = ( + cn_calculator.compute_normalized_value( + pair_dist, shortest_dist + ) + ) + # Calculate the gap and update if this gap is the largest seen + if previous_norm_dist is not None: + gap = abs(norm_dist_by_shortest_dist - previous_norm_dist) + if gap > largest_gap: + largest_gap = gap + largest_gap_index = i + + previous_norm_dist = norm_dist_by_shortest_dist + + # Store the largest gap index for this group of connected points + largest_gap_indices.append(largest_gap_index) + + return int(np.median(largest_gap_indices)) + + +def find_avg_radius_from_avg_dist_from_central_atom( + coordination_number, connected_points_group +): + avg_dists_from_central_atom = [] + + # Process for each conncetion points per file + for connected_points in connected_points_group: + first_key = next(iter(connected_points)) + all_dist_avg_per_file = 0.0 + + # Find the average dist from the central atom to all other + # points in the coordination number + for connection_data in connected_points[first_key][ + :coordination_number + ]: + all_dist_avg_per_file += float(connection_data[1]) + + avg_dists_from_central_atom.append( + all_dist_avg_per_file / coordination_number + ) + avg_radius = round(np.mean(avg_dists_from_central_atom) / 2, 3) + return avg_radius diff --git a/green_ternary_plot.png b/green_ternary_plot.png deleted file mode 100644 index ffc1a62de542b4728016ef17ff0434f3df8e4c5b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 31430 zcmdSBcRZK>-#&aIk!0@_p=6Ymj55mGNFrN9W<$w{N@PT~=&eLj$_Oo_MamwLiln7% zQ4vzv-N&m>*Z2Fqe)o0#9{0bu$Kx}2kMniD#`AeRkK=fr(OXRo7qN-3Q53aklM&5= zq8LLcilLKrKK`QG+}?}-X!z>e`C5AJ@jdEvXg9UR$=A!>)7Rb2S^UWELq2Yv9xAKV zSF6a2@ALKb^3haKIQXwOtoA&#SD~)o&Jtg;z{_Zx4@Gf0k$)I+b#mM&%3oy@ZG)9x z+R%q%c2=)?=8qhGqgKIOb4p58Rkda(Yx13p+^5;f2QAlfZ)o?bVfLyCWaj5S`P5=Z z)0*V1J6dmBHMAcx+~UQ;%B;D`_M<}QkFERk(Z@Pb zYLmDGelndTG%0TU3<@q3$A9Q_Ck83}U0GQ^goYo322PRmPosJ(aG64bZ&O~%kgv? zjlYJ`$Th@D);io{`qwwXCDsagpQCU0raQg8y_^4| 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return shortest_distances @@ -80,7 +79,6 @@ def get_second_sortest_distances(distances_dict): for pair, distances in distances_dict.items(): # Access the first element of each list, which is the shortest distance shortest_distances[pair] = distances[1] if distances else float("inf") - print(shortest_distances) return shortest_distances diff --git a/postprocess/environment/environment_neighbor.py b/postprocess/environment/environment_neighbor.py index e8e84b8..c999825 100644 --- a/postprocess/environment/environment_neighbor.py +++ b/postprocess/environment/environment_neighbor.py @@ -1,46 +1,6 @@ import numpy as np -from preprocess import supercell - - -def calculate_normalized_dist_diffs(normalized_distances): - """ - Calculates differences between consecutive normalized distances. - """ - normalized_dist_diffs = [ - normalized_distances[k + 1] - normalized_distances[k] - for k in range(len(normalized_distances) - 1) - ] - return normalized_dist_diffs - - -def add_diff_after(all_labels_connections): - """ - Adds the diff_after value to each connection. - """ - updated_connections = {} - for label, connections in all_labels_connections.items(): - updated_connections[label] = [] - - # Calculate normalized distances and their differences - normalized_distances = calculate_normalized_distances(connections) - normalized_dist_diffs = calculate_normalized_dist_diffs( - normalized_distances - ) - - for idx, (conn_label, dist, coord_1, coord_2) in enumerate( - connections - ): - if idx < len(connections) - 1: - diff_after = ( - np.round(normalized_dist_diffs[idx], 3) - if idx < len(normalized_dist_diffs) - else None - ) - updated_connections[label].append( - (conn_label, dist, coord_1, coord_2, diff_after) - ) - - return updated_connections +from preprocess import supercell, cif_parser +from util import prompt def get_most_connected_point_per_site(label, dist_dict, dist_set): @@ -153,7 +113,7 @@ def get_all_labels_connections( """ Computes all pair distances per site label. """ - all_labels_connections = {} + connected_neighbors = {} for site_label in labels: filtered_unitcell_points = [ point for point in unitcell_points if point[3] == site_label @@ -173,58 +133,35 @@ def get_all_labels_connections( label, connections, ) = get_most_connected_point_per_site(site_label, dist_dict, dist_set) + connected_neighbors[label] = connections + + return connected_neighbors + + +def remove_duplicates_based_on_coord2(all_labels_connections): + """ + Remove duplicate entries from a dictionary of connections based on the fourth item + in the tuple (coord2) for each label. + """ + new_connections = {} + for label, connections in all_labels_connections.items(): + unique_entries = {} + for connection in connections: + other_label, distance, coord1, coord2 = connection + coord2_key = tuple( + coord2 + ) # Convert the list to a tuple to use it as a dictionary key + + # Store unique connections based on coord2 + if coord2_key not in unique_entries: + unique_entries[coord2_key] = ( + other_label, + distance, + coord1, + coord2, + ) + + # Collect the filtered connections without duplicates + new_connections[label] = list(unique_entries.values()) - all_labels_connections[label] = connections - - # # Determine coordination number - # if is_cn_used: - # all_labels_connections = filter_connections_with_cn( - # all_labels_connections - # ) - - # all_labels_connections = add_diff_after(all_labels_connections) - return all_labels_connections - - -# def filter_connections_with_cn( -# labels_connections, nearest_neighbor_max_count=20 -# ): -# """ -# Reduces the number of connections based on the CN. -# """ -# filtered_connections = {} -# for label, label_data in labels_connections.items(): -# # Limit to the first nearest_neighbor_max_count distances -# limited_label_data = label_data[:nearest_neighbor_max_count] - -# if not limited_label_data: -# continue - -# # Calculate normalized distances -# normalized_distances = calculate_normalized_distances( -# limited_label_data -# ) - -# # Calculate diffs between consecutive normalized distances -# normalized_dist_diffs = calculate_normalized_dist_diffs( -# normalized_distances -# ) - -# # Find the maximum gap and its position -# if normalized_dist_diffs: -# max_gap = max(normalized_dist_diffs) -# max_gap_index = normalized_dist_diffs.index(max_gap) + 2 -# filtered_connections[label] = limited_label_data[:max_gap_index] - -# return filtered_connections - - -# def calculate_normalized_distances(connections): -# """ -# Calculates normalized distances for each connection -# """ -# min_dist = connections[0][1] -# normalized_distances = [ -# np.round(dist / min_dist, 3) for _, dist, _, _ in connections -# ] -# return normalized_distances + return new_connections diff --git a/postprocess/system/system_util.py b/postprocess/system/system_util.py index deadc9e..5439983 100644 --- a/postprocess/system/system_util.py +++ b/postprocess/system/system_util.py @@ -45,7 +45,7 @@ def parse_data_from_json_and_file(data, cif_directory): _, tag_string, _, - ) = cif_parser.get_compound_phase_tag_id_from_third_line( + ) = cif_parser.get_phase_tag_formula_id_from_third_line( cif_file_path ) block = cif_parser.get_cif_block(cif_file_path) diff --git a/preprocess/cif_editor.py b/preprocess/cif_editor.py index e7cdfc6..83b1ea0 100644 --- a/preprocess/cif_editor.py +++ b/preprocess/cif_editor.py @@ -15,7 +15,7 @@ def preprocess_cif_file_on_label_element(file_path): compound_formula, _, _, - ) = cif_parser.get_compound_phase_tag_id_from_third_line(file_path) + ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) # Get lines in _atom_site_occupancy only modified_lines = [] @@ -26,7 +26,7 @@ def preprocess_cif_file_on_label_element(file_path): if content_lines is None: raise RuntimeError("Could not find atom site loop.") - if num_element_labels < 2: + if num_element_labels < 1: raise RuntimeError("Wrong number of values in the loop") for line in content_lines: diff --git a/preprocess/cif_parser.py b/preprocess/cif_parser.py index 1f5aa66..e3f8761 100755 --- a/preprocess/cif_parser.py +++ b/preprocess/cif_parser.py @@ -148,6 +148,22 @@ def get_atom_label_list(cif_loop_values): return label_list +def get_site_occupacny(label, loop_values): + """ + Get a list of atom labels from loop values. + """ + + # Find the index of the site label in the loop + num_atom_labels = get_num_of_atom_labels(loop_values) + index = None + for i in range(num_atom_labels): + parsed_site_label = loop_values[0][i] + if parsed_site_label == label: + index = i + + return loop_values[7][index] + + def get_atom_info(cif_loop_values, i): """ Get atom information (label, occupancy, coordinates) for the i-th atom. @@ -239,7 +255,7 @@ def extract_formula_and_tag(compound_formula_tag): return compound_formula, tags -def get_compound_phase_tag_id_from_third_line(file_path): +def get_phase_tag_formula_id_from_third_line(file_path): """ Extracts the compound name and tag from the provided CIF file path. """ diff --git a/preprocess/format.py b/preprocess/format.py index 86e5e55..3187470 100644 --- a/preprocess/format.py +++ b/preprocess/format.py @@ -5,7 +5,7 @@ from preprocess import cif_parser, cif_editor, supercell -def move_files_based_on_format_error(dir_path): +def preprocess_move_files_based_on_format_error(dir_path): print("\nCIF Preprocessing has begun...\n") dir_name = os.path.basename(dir_path) @@ -43,7 +43,7 @@ def move_files_based_on_format_error(dir_path): try: cif_editor.preprocess_cif_file_by_removing_author_loop(file_path) cif_editor.preprocess_cif_file_on_label_element(file_path) - cif_parser.get_compound_phase_tag_id_from_third_line(file_path) + cif_parser.get_phase_tag_formula_id_from_third_line(file_path) print(f"Preprocessed {filename} ({idx} out of {total_files})") # Apply operations that would be done in practice diff --git a/run/bond.py b/run/bond.py index 7acf7d1..08f4980 100644 --- a/run/bond.py +++ b/run/bond.py @@ -58,7 +58,7 @@ def run_bond_analysis( dir_path = given_dir_path # PART 1: Pre-process - format.move_files_based_on_format_error(dir_path) + format.preprocess_move_files_based_on_format_error(dir_path) file_path_list = folder.get_file_path_list(dir_path) # PART 2: Process diff --git a/run/environment.py b/run/environment.py index 513ec06..b8a9719 100644 --- a/run/environment.py +++ b/run/environment.py @@ -8,9 +8,9 @@ ) from util import folder, prompt from postprocess.environment import ( + env_util, environment_output, environment_neighbor, - environment_util, environment_cn, ) @@ -29,7 +29,7 @@ def run_environment_analysis(script_path): file_path_list = folder.get_file_path_list(dir_path) # PART 1: Pre-process - format.move_files_based_on_format_error(dir_path) + format.preprocess_move_files_based_on_format_error(dir_path) file_path_list = folder.get_file_path_list(dir_path) output_folder = folder.create_output_folder_for_neighbor( @@ -49,7 +49,7 @@ def run_environment_analysis(script_path): formula, _, _, - ) = cif_parser.get_compound_phase_tag_id_from_third_line(file_path) + ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) ( _, @@ -104,14 +104,12 @@ def run_environment_analysis(script_path): is_finished=True, ) - distances_dict = ( - environment_util.get_pair_distances_dict_for_binary_ternary( - all_labels_connections, formula - ) + distances_dict = env_util.get_pair_distances_dict_for_binary_ternary( + all_labels_connections, formula ) - environment_util.get_first_shortest_distances(distances_dict) - environment_util.get_second_sortest_distances(distances_dict) + env_util.get_first_shortest_distances(distances_dict) + env_util.get_second_sortest_distances(distances_dict) environment_cn.get_coordination_number_per_label() diff --git a/run/system.py b/run/system.py index 3835933..1f4365d 100644 --- a/run/system.py +++ b/run/system.py @@ -39,7 +39,7 @@ def run_system_analysis(script_path): compute_dist = click.confirm("(Default: Y)", default=True) if compute_dist: - 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zXvfINA*PS1V5VOmH!+D+LN#!4jWr;m)Ivdsu{Koyn$lR|a5?3F5_92rr00hvz29FH ztueC8WA6i2y@sZg4VS7L@%1tkMd{@QJNvmwCOS{SkM=fRyl-HS$ycVakly(rb9 zrp_|;u~gHRBq3qs@k%$5UK8=?84~hjm)p-j1!&OwtbsRPD2FRoCVGS3D1>T?w_s|j zIEX)I+*-~{gyh$Qjy{b!(y@R{mOJHu2Am>AA%VEQmX3`o0xv-2;6YrEcSRKs&sNLo zE%FNGPBAu^~^qz#=@{+RI%yRt!;g$+hg*%sWJ-M8yWg|IM>CE!$Zp(&Frl$ zTuMqEQ4|U$r-Wvr8OX1rP3DEf{8>DmZErEZd+R$|h$I3tnlN}T9!Au>D=%}X(f$z1 zXsPAHAPUbQA@cU2fy)z+#{OevLBZ&Og!X@y&;C1r{(b%rVp>I+zdQK5w(sADznu$! z#r7{szh4diu6O#Y;SezU{r}ZZzxw%A^YW)BMA&~QV170JmF54_SQE$x11Iqh&i_{r zzw*a_dJshV!^8iv$-kQZ$~ygND)#RGX8sQj>Q^tn?koK1r3CMHFTd_G{OaKE&C#Fc zARy#qARxcCO21nFy(s Date: Fri, 7 Jun 2024 23:23:36 -0400 Subject: [PATCH 06/35] Implement CN categorization for split case --- coordination/angle.py | 30 +++-- coordination/polyhedron.py | 219 ++++++++++++++++++++++++++++++++++++- test-coordination.py | 26 +++-- test-unary-rad.py | 12 +- 4 files changed, 260 insertions(+), 27 deletions(-) diff --git a/coordination/angle.py b/coordination/angle.py index 89d7279..80a144a 100644 --- a/coordination/angle.py +++ b/coordination/angle.py @@ -3,6 +3,7 @@ def compute_angles_from_central_atom(CN_connections): angles = {} + for label, connection_data in CN_connections.items(): angles[label] = {} vectors = [] @@ -14,8 +15,9 @@ def compute_angles_from_central_atom(CN_connections): vector = point_coord - central_atom_array vectors.append(vector) - print(label) # Calculate angles between each pair of vectors + print(label) + for i in range(len(vectors)): for j in range(i + 1, len(vectors)): vector_i = vectors[i] @@ -38,17 +40,27 @@ def compute_angles_from_central_atom(CN_connections): connection_data[i][2], connection_data[j][2], ) + print() return angles -def get_near_180_angle_atom_indices( - angles, threshold=5 -) -> list[tuple[int, int]]: - # Find pairs of indices with angles close to 180 degrees +def get_largest_angle_atom_indices_largest_to_smallest( + angles, threshold=34 +) -> dict: indicies = {} for label, angle_data in angles.items(): - indicies[label] = [] - for pair, angle in angle_data.items(): - if abs(angle - 180) <= threshold: - indicies[label].append(pair) + # Get filtered and sorted list of (pair, angle) tuples based on the angle + sorted_pairs = sorted( + ( + (pair, angle) + for pair, angle in angle_data.items() + if abs(angle - 180) <= threshold + ), + # Sort by angle + key=lambda x: x[1], + # Largest to smallest + reverse=True, + ) + # Store only the pairs in the dictionary under the label + indicies[label] = [pair for pair, _ in sorted_pairs] return indicies diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index e2a1077..2da5b9a 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -1,11 +1,11 @@ import numpy as np import matplotlib.pyplot as plt -from mpl_toolkits.mplot3d import Axes3D from scipy.spatial import ConvexHull from mpl_toolkits.mplot3d.art3d import Poly3DCollection +from scipy.spatial import Delaunay -def plot_polyhedrons(near_180_degrees_atom_indices, CN_connections): +def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): """ Plot the best polyhedron for each label using 3D visualization with Poly3DCollection. @@ -97,5 +97,218 @@ def plot_polyhedrons(near_180_degrees_atom_indices, CN_connections): ax.autoscale_view() # ax.set_axis_off() # Hide the axes, as requested - # Show the plot + """ + Step 1. Find the largest angle indices ref from the central atom + """ + largest_angle_index_pair = near_180_degrees_atom_indices[label][0] + """ + Type 1. 180, CN=14, top 6, bottom 6 + Type 2. 180, CN=12, top 5, bottom 5 + """ + largest_angle = angles[label][largest_angle_index_pair] + if largest_angle > 178.0: + large_angle_index_1 = largest_angle_index_pair[0] + large_angle_index_2 = largest_angle_index_pair[1] + large_angle_index_1_coord = conn_data[large_angle_index_1][3] + large_angle_index_2_coord = conn_data[large_angle_index_2][3] + ax.scatter( + *large_angle_index_1_coord, color="black", s=1000 + ) # Larger size for visibility + ax.scatter(*large_angle_index_2_coord, color="black", s=1000) + + """ + Step 2. Draw boxes above and below + """ + + print(label) + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_1_coord, "blue" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_2_coord, "red" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array + ) + print() + """ + Type 3. 157.037 CN=15, top 6, bottom (two split) 5 + """ + if largest_angle > 157 and largest_angle < 158: + print("Type 3. 157.037 CN=15, top 6, bottom (two split) 6") + angle_pair_1 = near_180_degrees_atom_indices[label][0] + angle_pair_2 = near_180_degrees_atom_indices[label][1] + + # Use the function + ( + top_point_index, + split_atom_point_1_index, + split_atom_point_2_index, + ) = find_common_and_unique_points(angle_pair_1, angle_pair_2) + + print( + top_point_index, + split_atom_point_1_index, + split_atom_point_2_index, + ) + + """ + Find the average position between split_atom_point_1_index_coord + and split_atom_point_2_coord + """ + point_1 = polyhedron_points_array[split_atom_point_1_index] + point_2 = polyhedron_points_array[split_atom_point_2_index] + single_largest_angle_coord = polyhedron_points_array[ + top_point_index + ] + # Calculate the average position (midpoint) + average_split_coord = (point_1 + point_2) / 2 + + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, single_largest_angle_coord, "cyan" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, average_split_coord, "purple" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array, is_split=True + ) + + # Now, use + # Find the average position between the split + # Find the two largest angles formed plt.show() + + +# Function to find common and unique points +def find_common_and_unique_points(pair1, pair2): + if pair1[0] == pair2[0]: + return pair1[0], pair1[1], pair2[1] + elif pair1[0] == pair2[1]: + return pair1[0], pair1[1], pair2[0] + elif pair1[1] == pair2[0]: + return pair1[1], pair1[0], pair2[1] + elif pair1[1] == pair2[1]: + return pair1[1], pair1[0], pair2[0] + else: + raise ValueError("No common point found") + + +def draw_rectangular_box( + ax, central_atom_coord, large_angle_index_1_coord, color +): + """ + Step 2. Find the coordinates of the largest angle indices + """ + + # Calculate the line vector + line_vector = np.array(large_angle_index_1_coord) - np.array( + central_atom_coord + ) + norm_value = 3 + # Handling special case where the line vector is vertical or aligned with any axis + if np.all(line_vector[:2] == 0): # Line is vertical (change in z only) + # Choose arbitrary perpendicular vectors in the XY plane + half_width_vector = np.array( + [norm_value, 0, 0] + ) # Arbitrary non-zero length vector along X + half_height_vector = np.array( + [0, norm_value, 0] + ) # Arbitrary non-zero length vector along Y + else: + # General case, generate vectors not aligned with the line vector + if line_vector[0] == 0: + half_width_vector = np.array([1, 0, 0]) + else: + half_width_vector = np.array([-line_vector[1], line_vector[0], 0]) + half_width_vector /= np.linalg.norm(half_width_vector) + half_height_vector = np.cross(line_vector, half_width_vector) + half_height_vector /= np.linalg.norm(half_height_vector) + + # Scale for visibility + half_width_vector *= norm_value + half_height_vector *= norm_value + + # Calculate vertices of the box + vertices = np.array( + [ + central_atom_coord - half_width_vector - half_height_vector, + central_atom_coord + half_width_vector - half_height_vector, + central_atom_coord - half_width_vector + half_height_vector, + central_atom_coord + half_width_vector + half_height_vector, + large_angle_index_1_coord - half_width_vector - half_height_vector, + large_angle_index_1_coord + half_width_vector - half_height_vector, + large_angle_index_1_coord - half_width_vector + half_height_vector, + large_angle_index_1_coord + half_width_vector + half_height_vector, + ] + ) + + # Plot the original line + ax.plot( + [central_atom_coord[0], large_angle_index_1_coord[0]], + [central_atom_coord[1], large_angle_index_1_coord[1]], + [central_atom_coord[2], large_angle_index_1_coord[2]], + color="blue", + ) + + # Draw lines connecting the vertices to form the box + for start, end in [ + (0, 1), + (0, 2), + (1, 3), + (2, 3), # Bottom face + (4, 5), + (4, 6), + (5, 7), + (6, 7), # Top face + (0, 4), + (1, 5), + (2, 6), + (3, 7), # Sides + ]: + ax.plot( + [vertices[start][0], vertices[end][0]], + [vertices[start][1], vertices[end][1]], + [vertices[start][2], vertices[end][2]], + color=color, + ) + return vertices + + +def is_inside_convex_polyhedron(point, vertices): + """ + Check if a point is inside a convex polyhedron defined by + its vertices using Delaunay triangulation. + """ + hull = Delaunay(vertices) + return hull.find_simplex(point) >= 0 + + +def count_atoms_inside_polyhedron(vertices, atom_positions, is_split=False): + """ + Counts how many atoms are inside the convex polyhedron defined by vertices. + """ + count = 0 + for i, pos in enumerate(atom_positions): + if is_inside_convex_polyhedron(pos, vertices): + count += 1 + if not is_split: + count_subtracted_central_large_angle = count - 2 + else: + count_subtracted_central_large_angle = count - 3 + print( + f"Number of atoms inside the box: {count_subtracted_central_large_angle}" + ) + return count_subtracted_central_large_angle diff --git a/test-coordination.py b/test-coordination.py index 7d5130c..3be1ecb 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -72,22 +72,24 @@ """ Step 7. Get 180 angles atom index """ -near_180_degrees_atom_indices = cn_angle.get_near_180_angle_atom_indices( - angles +largest_angle_atom_indices = ( + cn_angle.get_largest_angle_atom_indices_largest_to_smallest(angles) ) """ Step 8. Find the coordinates """ -cn_polyhedron.plot_polyhedrons(near_180_degrees_atom_indices, CN_connections) - -""" -Step 9. Determine the number of atoms in each ring -""" -ring_counts = cn_structure.get_ring_count_above_below_central_atom_z( - near_180_degrees_atom_indices, CN_connections +cn_polyhedron.plot_polyhedrons( + largest_angle_atom_indices, angles, CN_connections ) -env_util.print_conneted_points(CN_connections) -prompt.print_dict_in_json(best_polyhedrons) -prompt.print_dict_in_json(ring_counts) + +# """ +# Step 9. Determine the number of atoms in each ring +# """ +# ring_counts = cn_structure.get_ring_count_above_below_central_atom_z( +# largest_angle_atom_indices, CN_connections +# ) +# env_util.print_conneted_points(CN_connections) +# prompt.print_dict_in_json(best_polyhedrons) +# prompt.print_dict_in_json(ring_counts) diff --git a/test-unary-rad.py b/test-unary-rad.py index aa30b39..16d9f97 100644 --- a/test-unary-rad.py +++ b/test-unary-rad.py @@ -40,6 +40,12 @@ ) print("\nWe are looking at", cif_dir) -print("Method 1. Find cif radius based on shortest dist", cif_rad_by_shortest_dist) -print("Method 2. Find cif radius based on avg dist from the center", cif_rad_by_avg_from_center) -print() \ No newline at end of file +print( + "Method 1. Find cif radius based on shortest dist", + cif_rad_by_shortest_dist, +) +print( + "Method 2. Find cif radius based on avg dist from the center", + cif_rad_by_avg_from_center, +) +print() From 19e1bfddc510fdcb7a4ed2fecef59f5e127bfca5 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sat, 8 Jun 2024 21:48:31 -0400 Subject: [PATCH 07/35] Find CN15.2 type --- 20250604_CN_4_methods/457848.cif | 191 +++++++++ 20250604_CN_4_methods/backup/457848 (1).cif | 208 +++++++++ coordination/angle.py | 28 +- coordination/data.py | 2 + coordination/polyhedron.py | 450 ++++++++++++++------ test-coordination.py | 17 +- 6 files changed, 731 insertions(+), 165 deletions(-) create mode 100644 20250604_CN_4_methods/457848.cif create mode 100644 20250604_CN_4_methods/backup/457848 (1).cif diff --git a/20250604_CN_4_methods/457848.cif b/20250604_CN_4_methods/457848.cif new file mode 100644 index 0000000..8d3a9d4 --- /dev/null +++ b/20250604_CN_4_methods/457848.cif @@ -0,0 +1,191 @@ +############################################################################## +# # +# Ni-Ta # Ta6.5Ni6.5 # 457848 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457848 +_audit_creation_date 2024-06-07 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457848 +_database_code_PDF 04-003-6504 + +# Entry summary + +_chemical_formula_structural 'Ta~6.5~ Ni~6.5~' +_chemical_formula_sum 'Ni6.50 Ta6.50' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W~6~Fe~7~,hR39,166 +_chemical_formula_weight 1557.7 + +# Bibliographic data + +_publ_section_title +'Compounds of the W~6~Fe~7~ type in the Ta-Ni and Nb-Ni systems' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1962 +_journal_volume 7 +_journal_page_first 165 +_journal_page_last 168 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.921 +_cell_length_b 4.921 +_cell_length_c 26.905 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 564.25 +_cell_formula_units_Z 3 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Ni + Ta +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Ni Ni 18 h 0.5 0.5 0.09 1 +Ta3 Ta 6 c 0 0 0.052 1 +Ta1 Ta 6 c 0 0 0.154 1 +Ta2 Ta 6 c 0 0 0.333 1 +Ni2 Ni 3 b 0 0 0.5 0.5 +Ta4 Ta 3 b 0 0 0.5 0.5 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 13.75 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 0 6 4.46 3 + 0 1 5 3.29 3 + 0 1 8 2.68 5 + 1 1 0 2.46 35 + 1 1 3 2.37 10 + 1 0 10 2.28 25 + 0 0 12 2.24 15 + 1 1 6 2.15 40 + 0 2 1 2.12 30 + 0 2 4 2.04 5 + 2 0 5 1.984 20 + 1 1 9 1.905 15 + 0 2 7 1.87 10 + 0 2 10 1.67 10 + 1 1 12 1.654 10 + 1 2 2 1.604 5 + 2 1 4 1.567 15 + 0 0 18 1.495 10 + 1 2 8 1.452 15 + 3 0 0 1.42 35 + 2 1 10 1.383 40 + 3 0 6 1.354 50 + 1 2 11 1.346 60 + 0 2 16 1.316 50 + 3 0 9 1.28 80 + 2 1 13 1.27 30 + 2 2 0 1.23 100 + 3 0 12 1.198 5 + 2 2 6 1.185 10 + 1 3 4 1.165 10 + +# End of data set 457848 + diff --git a/20250604_CN_4_methods/backup/457848 (1).cif b/20250604_CN_4_methods/backup/457848 (1).cif new file mode 100644 index 0000000..c179b13 --- /dev/null +++ b/20250604_CN_4_methods/backup/457848 (1).cif @@ -0,0 +1,208 @@ +############################################################################## +# # +# Ni-Ta # Ta6.5Ni6.5 # 457848 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457848 +_audit_creation_date 2024-06-07 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457848 +_database_code_PDF 04-003-6504 + +# Entry summary + +_chemical_formula_structural 'Ta~6.5~ Ni~6.5~' +_chemical_formula_sum 'Ni6.50 Ta6.50' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W~6~Fe~7~,hR39,166 +_chemical_formula_weight 1557.7 + +# Bibliographic data + +_publ_section_title +'Compounds of the W~6~Fe~7~ type in the Ta-Ni and Nb-Ni systems' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1962 +_journal_volume 7 +_journal_page_first 165 +_journal_page_last 168 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Krypyakevych P.I.' +; +Lviv Ivan Franko State University +Department of Inorganic Chemistry +Lviv +Ukraine +; +'Gladyshevskii E.I.' +; +Lviv Ivan Franko State University +Department of Inorganic Chemistry +Lviv +Ukraine +; +'Pylaeva E.N.' +; +Lviv Ivan Franko State University +Lviv +Ukraine +; + +# Standardized crystallographic data + +_cell_length_a 4.921 +_cell_length_b 4.921 +_cell_length_c 26.905 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 564.25 +_cell_formula_units_Z 3 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Ni + Ta +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ni Ni 18 h 0.5 0.5 0.09 1 + Ta3 Ta 6 c 0 0 0.052 1 + Ta1 Ta 6 c 0 0 0.154 1 + Ta2 Ta 6 c 0 0 0.333 1 + M1 Ni 3 b 0 0 0.5 0.5 + M2 Ta 3 b 0 0 0.5 0.5 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 13.75 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 0 6 4.46 3 + 0 1 5 3.29 3 + 0 1 8 2.68 5 + 1 1 0 2.46 35 + 1 1 3 2.37 10 + 1 0 10 2.28 25 + 0 0 12 2.24 15 + 1 1 6 2.15 40 + 0 2 1 2.12 30 + 0 2 4 2.04 5 + 2 0 5 1.984 20 + 1 1 9 1.905 15 + 0 2 7 1.87 10 + 0 2 10 1.67 10 + 1 1 12 1.654 10 + 1 2 2 1.604 5 + 2 1 4 1.567 15 + 0 0 18 1.495 10 + 1 2 8 1.452 15 + 3 0 0 1.42 35 + 2 1 10 1.383 40 + 3 0 6 1.354 50 + 1 2 11 1.346 60 + 0 2 16 1.316 50 + 3 0 9 1.28 80 + 2 1 13 1.27 30 + 2 2 0 1.23 100 + 3 0 12 1.198 5 + 2 2 6 1.185 10 + 1 3 4 1.165 10 + +# End of data set 457848 + diff --git a/coordination/angle.py b/coordination/angle.py index 80a144a..a2a17f4 100644 --- a/coordination/angle.py +++ b/coordination/angle.py @@ -15,9 +15,6 @@ def compute_angles_from_central_atom(CN_connections): vector = point_coord - central_atom_array vectors.append(vector) - # Calculate angles between each pair of vectors - print(label) - for i in range(len(vectors)): for j in range(i + 1, len(vectors)): vector_i = vectors[i] @@ -29,23 +26,19 @@ def compute_angles_from_central_atom(CN_connections): angle = np.arccos( np.clip(cosine_angle, -1.0, 1.0) ) # Clip for safety - angle_degrees = np.round(np.degrees(angle), 3) - angles[label][(i, j)] = angle_degrees - if angle_degrees > 157: - print( - i, - j, - angle_degrees, - connection_data[i][2], - connection_data[j][2], - ) - print() + angle_degrees = np.degrees(angle) + formatted_angle = ( + f"{angle_degrees:.4g}" # 4 significant figures + ) + + angles[label][(i, j)] = float(formatted_angle) + return angles def get_largest_angle_atom_indices_largest_to_smallest( - angles, threshold=34 + angles, threshold=40 ) -> dict: indicies = {} for label, angle_data in angles.items(): @@ -63,4 +56,9 @@ def get_largest_angle_atom_indices_largest_to_smallest( ) # Store only the pairs in the dictionary under the label indicies[label] = [pair for pair, _ in sorted_pairs] + # Print top 10 largest angles for each label, if available + print(f"Largest angles for {label}:") + for pair, angle in sorted_pairs[:10]: # Print only top 10 angles + print(f" Pair: {pair}: {np.round(angle, 3)} degrees") + return indicies diff --git a/coordination/data.py b/coordination/data.py index e04476b..5df4378 100644 --- a/coordination/data.py +++ b/coordination/data.py @@ -38,6 +38,8 @@ def get_radii_data(): "U": [1.377, 1.51], "Al": [1.310, 1.310], "Mo": [1.362, 1.386], + "Hf": [1.5635, 1.585], + "Ta": [1.430, 1.457], } radii_data = { diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index 2da5b9a..36c48e5 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -3,6 +3,9 @@ from scipy.spatial import ConvexHull from mpl_toolkits.mplot3d.art3d import Poly3DCollection from scipy.spatial import Delaunay +import matplotlib.pyplot as plt +from mpl_toolkits.mplot3d import Axes3D +from matplotlib.ticker import MultipleLocator def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): @@ -25,104 +28,180 @@ def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): "Os4B": "cyan", "Mo5A": "olive", "Os5B": "olive", + "Ni": "blue", + "Ta3": "purple", + "Ta2": "purple", + "Ta1": "purple", } - for label, conn_data in CN_connections.items(): - if not near_180_degrees_atom_indices[label]: - continue - - # List of points forming the polyhedron - polyhedron_points = [conn[3] for conn in conn_data] - vertex_labels = [conn[0] for conn in conn_data] - - # Central atom's coordinates and label from the first connection - central_atom_coord = conn_data[0][2] - central_atom_label = label - polyhedron_points.append(central_atom_coord) - vertex_labels.append(central_atom_label) - - polyhedron_points_array = np.array(polyhedron_points) - - # Set up the plot - fig = plt.figure(figsize=(10, 8)) - ax = fig.add_subplot(111, projection="3d") - hull = ConvexHull(polyhedron_points_array) - # Draw each edge individually - for simplex in hull.simplices: - for i in range(len(simplex)): - start_point = simplex[i] - end_point = simplex[(i + 1) % len(simplex)] - x_line = [ - polyhedron_points_array[start_point, 0], - polyhedron_points_array[end_point, 0], - ] - y_line = [ - polyhedron_points_array[start_point, 1], - polyhedron_points_array[end_point, 1], - ] - z_line = [ - polyhedron_points_array[start_point, 2], - polyhedron_points_array[end_point, 2], - ] - ax.plot(x_line, y_line, z_line, "k-", alpha=0.5, linewidth=1.5) - - # Use Poly3DCollection to draw faces with specified alpha and facecolor - poly3d = [ - polyhedron_points_array[simplex] for simplex in hull.simplices - ] - poly_collection = Poly3DCollection(poly3d, alpha=0.1, facecolor="cyan") - ax.add_collection3d(poly_collection) - - # Plot and label vertices with colors based on labels - for i, point in enumerate(polyhedron_points_array): - label = vertex_labels[i] - color = color_map.get( - label, "grey" - ) # Use grey as a default color if label is not found - ax.scatter(*point, color=color, s=350) - ax.text( - *point, - f"{label}-{i}", - color="black", - alpha=1, - fontsize=12, - zorder=3, - ) + # for label, conn_data in CN_connections.items(): + # label = "Mo4A" + label = "Ta2" + + conn_data = CN_connections[label] + CN = len(conn_data) + # if not near_180_degrees_atom_indices[label]: + # continue + + # List of points forming the polyhedron + polyhedron_points = [conn[3] for conn in conn_data] + vertex_labels = [conn[0] for conn in conn_data] + + # Central atom's coordinates and label from the first connection + central_atom_coord = conn_data[0][2] + central_atom_label = label + polyhedron_points.append(central_atom_coord) + vertex_labels.append(central_atom_label) + + polyhedron_points_array = np.array(polyhedron_points) + + # Set up the plot + fig = plt.figure(figsize=(10, 8)) + ax = fig.add_subplot(111, projection="3d") + hull = ConvexHull(polyhedron_points_array) + # Draw each edge individually + for simplex in hull.simplices: + for i in range(len(simplex)): + start_point = simplex[i] + end_point = simplex[(i + 1) % len(simplex)] + x_line = [ + polyhedron_points_array[start_point, 0], + polyhedron_points_array[end_point, 0], + ] + y_line = [ + polyhedron_points_array[start_point, 1], + polyhedron_points_array[end_point, 1], + ] + z_line = [ + polyhedron_points_array[start_point, 2], + polyhedron_points_array[end_point, 2], + ] + ax.plot(x_line, y_line, z_line, "k-", alpha=0.5, linewidth=1.5) + + # Use Poly3DCollection to draw faces with specified alpha and facecolor + poly3d = [polyhedron_points_array[simplex] for simplex in hull.simplices] + poly_collection = Poly3DCollection(poly3d, alpha=0.1, facecolor="cyan") + ax.add_collection3d(poly_collection) + + # Plot and label vertices with colors based on labels + for i, point in enumerate(polyhedron_points_array): + label = vertex_labels[i] + color = color_map.get( + label, "grey" + ) # Use grey as a default color if label is not found + ax.scatter(*point, color=color, s=350) + ax.text( + *point, + f"{label}-{i}", + color="black", + alpha=1, + fontsize=12, + zorder=3, + ) - # Set labels and title - ax.set_title(f"Best Polyhedron for {label}. CN={len(conn_data)}") - ax.set_xlabel("X Coordinate") - ax.set_ylabel("Y Coordinate") - ax.set_zlabel("Z Coordinate") - ax.autoscale_view() - # ax.set_axis_off() # Hide the axes, as requested + # Set labels and title + ax.set_title(f"Best Polyhedron for {label}. CN={len(conn_data)}") + ax.set_xlabel("X Coordinate") + ax.set_ylabel("Y Coordinate") + ax.set_zlabel("Z Coordinate") + # ax.autoscale_view() + # ax.set_axis_off() # Hide the axes, as requested + """ + Step 1. Find the largest angle indices ref from the central atom + """ + largest_angle_index_pair = near_180_degrees_atom_indices[label][0] + + largest_angle = angles[label][largest_angle_index_pair] + large_angle_index_1 = largest_angle_index_pair[0] + large_angle_index_2 = largest_angle_index_pair[1] + large_angle_index_1_coord = conn_data[large_angle_index_1][3] + large_angle_index_2_coord = conn_data[large_angle_index_2][3] + ax.scatter( + *large_angle_index_1_coord, color="black", s=1000 + ) # Larger size for visibility + ax.scatter(*large_angle_index_2_coord, color="black", s=1000) + + """ + Type 14.1. 180, CN=14, top 6, bottom 6 + """ + if CN == 14 and largest_angle > 178.0: + print("Type 1. 180, CN=14, top 6, bottom 6") + + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_1_coord, "blue" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_2_coord, "red" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array + ) + print() + """ + Type 12.1. 180, CN=12, top 5, bottom 5 + """ + if CN == 12 and largest_angle > 178.0: + print("Type 2. 180, CN=12, top 5, bottom 5") + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_1_coord, "blue" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_2_coord, "red" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array + ) + print() + + if CN == 15: + largest_angle_pair = near_180_degrees_atom_indices[label][0] + second_largest_angle_pair = near_180_degrees_atom_indices[label][1] """ - Step 1. Find the largest angle indices ref from the central atom - """ - largest_angle_index_pair = near_180_degrees_atom_indices[label][0] - """ - Type 1. 180, CN=14, top 6, bottom 6 - Type 2. 180, CN=12, top 5, bottom 5 + ***Type 15.1. 157.037 CN=15, top 6, bottom (two split) 5*** + The two largest angle pairs have pairs like, (2, 13), (2, 14). + + Pair: (2, 13): 157.0 degrees + Pair: (2, 14): 157.0 degrees + Pair: (0, 9): 156.5 degrees + + 13 and 14 must be the two split atoms. Find the average position between 13 and 14, + draw a box from the central atom to the average position between 13, 14 """ - largest_angle = angles[label][largest_angle_index_pair] - if largest_angle > 178.0: - large_angle_index_1 = largest_angle_index_pair[0] - large_angle_index_2 = largest_angle_index_pair[1] - large_angle_index_1_coord = conn_data[large_angle_index_1][3] - large_angle_index_2_coord = conn_data[large_angle_index_2][3] - ax.scatter( - *large_angle_index_1_coord, color="black", s=1000 - ) # Larger size for visibility - ax.scatter(*large_angle_index_2_coord, color="black", s=1000) - """ - Step 2. Draw boxes above and below - """ + if largest_angle_pair[1] == second_largest_angle_pair[1]: + print("Type 15.1. 157.037 CN=15, top 6, bottom (two split) 6") + # Use the function + ( + top_point_index, + split_atom_point_1_index, + split_atom_point_2_index, + ) = find_common_and_unique_points( + largest_angle_pair, second_largest_angle_pair + ) + + point_1 = polyhedron_points_array[split_atom_point_1_index] + point_2 = polyhedron_points_array[split_atom_point_2_index] + single_largest_angle_coord = polyhedron_points_array[ + top_point_index + ] + # Calculate the average position (midpoint) + average_split_coord = (point_1 + point_2) / 2 - print(label) top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" + ax, central_atom_coord, single_largest_angle_coord, "cyan" ) count_atoms_inside_polyhedron( top_box_vertices, polyhedron_points_array @@ -130,48 +209,61 @@ def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" + ax, central_atom_coord, average_split_coord, "purple" ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array + bottom_box_vertices, polyhedron_points_array, split_count=2 ) - print() + """ - Type 3. 157.037 CN=15, top 6, bottom (two split) 5 + ***Type 15.2. Symmetric case where there are 3 largest angles formed + by the single atom and one of the two-split atoms + Largest angles for Ta2: + Pair: (6, 10): 154.3 degrees + Pair: (7, 11): 154.3 degrees + Pair: (8, 9): 154.3 degrees """ - if largest_angle > 157 and largest_angle < 158: - print("Type 3. 157.037 CN=15, top 6, bottom (two split) 6") - angle_pair_1 = near_180_degrees_atom_indices[label][0] - angle_pair_2 = near_180_degrees_atom_indices[label][1] + largest_angle_pair = near_180_degrees_atom_indices[label][0] + second_largest_angle_pair = near_180_degrees_atom_indices[label][1] + thrid_largest_angle_pair = near_180_degrees_atom_indices[label][2] - # Use the function - ( - top_point_index, - split_atom_point_1_index, - split_atom_point_2_index, - ) = find_common_and_unique_points(angle_pair_1, angle_pair_2) + largest_angle = angles[label][largest_angle_pair] + second_largest_angle = angles[label][second_largest_angle_pair] + third_largest_angle = angles[label][thrid_largest_angle_pair] - print( - top_point_index, - split_atom_point_1_index, - split_atom_point_2_index, - ) + if largest_angle == second_largest_angle == third_largest_angle: + single_largest_angle_coord = polyhedron_points_array[ + # Pair: (6, 10): 154.3 degrees + largest_angle_pair[0] + ] + # Pair: (6, 13): 153.3 degrees + # Find the largest angle ex) from 6 to 13 + # But this sorted by the distance and also by the pair """ - Find the average position between split_atom_point_1_index_coord - and split_atom_point_2_coord + Largest angles for Ta2: + Pair: (6, 10): 154.3 degrees + Pair: (7, 11): 154.3 degrees + Pair: (8, 9): 154.3 degrees + Pair: (6, 13): 153.3 degrees <- + Pair: (7, 14): 153.3 degrees + Pair: (8, 12): 153.3 degrees """ - point_1 = polyhedron_points_array[split_atom_point_1_index] - point_2 = polyhedron_points_array[split_atom_point_2_index] - single_largest_angle_coord = polyhedron_points_array[ - top_point_index - ] - # Calculate the average position (midpoint) + other_double_split_atom_index = near_180_degrees_atom_indices[ + label + ][3][1] + first_double_split_atom_index = largest_angle_pair[1] + point_1 = polyhedron_points_array[first_double_split_atom_index] + point_2 = polyhedron_points_array[other_double_split_atom_index] average_split_coord = (point_1 + point_2) / 2 + # Find the average position between the two atoms in the doublet + + # Get the two from the top atom to other + top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, single_largest_angle_coord, "cyan" + ax, central_atom_coord, single_largest_angle_coord, "red" ) count_atoms_inside_polyhedron( top_box_vertices, polyhedron_points_array @@ -183,13 +275,82 @@ def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, is_split=True + bottom_box_vertices, polyhedron_points_array, split_count=2 ) - # Now, use - # Find the average position between the split - # Find the two largest angles formed - plt.show() + if CN == 16: + fourth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ + label + ][3] + fifth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ + label + ][4] + sixth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ + label + ][5] + + """ + + Type 16.1. 3 splits, CN=16, Ta1 in 20250604_CN_4_methods/457848.cif + - Check there are CN=16 + - 3 angles formed 159.67 + - 6 angles formed 148.715 + - 3 angles formde 149.4 + The 3 largest angles + 0 1 149.413 + 0 2 149.427 + 0 3 149.427 + + Check the triplets - this is the second largest angles, ther are 3 of them + Assume the the bottom is the 3 splits, the top forms a 6 ring chain + The bottom forms + (0, 2) (0, 3) (0, 1), 0th index must be the top atom + """ + if ( + fourth_largest_angle_pair_indicies[0] + == fifth_largest_angle_pair_indicies[0] + == sixth_largest_angle_pair_indicies[0] + ): + """ + Draw a box that encompasses 6 atoms at the top ring + """ + print("Type 16.1 CN=16, top 6, bottom (three splits) 6") + # Draw top box with no split + + top_box_vertices = draw_rectangular_box( + ax, + central_atom_coord, + polyhedron_points_array[fourth_largest_angle_pair_indicies[0]], + "blue", + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array, split_count=1 + ) + # Draw bottom box with 3 splits + triple_split_coord_1 = polyhedron_points_array[ + fourth_largest_angle_pair_indicies[1] + ] + triple_split_coord_2 = polyhedron_points_array[ + fifth_largest_angle_pair_indicies[1] + ] + triple_split_coord_3 = polyhedron_points_array[ + sixth_largest_angle_pair_indicies[1] + ] + average_split_coord = ( + triple_split_coord_1 + + triple_split_coord_2 + + triple_split_coord_3 + ) / 3 + bottom_box_vertices = draw_rectangular_box( + ax, + central_atom_coord, + average_split_coord, + "red", + ) + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array, split_count=3 + ) + plt.show() # Function to find common and unique points @@ -207,39 +368,49 @@ def find_common_and_unique_points(pair1, pair2): def draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, color + ax, + central_atom_coord, + large_angle_index_1_coord, + color, + scale_factor=1.1, + extension_factor=1.05, ): """ - Step 2. Find the coordinates of the largest angle indices + Draw a rectangular box with a slight extension and scaling to + ensure coverage of additional space. """ # Calculate the line vector line_vector = np.array(large_angle_index_1_coord) - np.array( central_atom_coord ) + line_vector *= extension_factor # Extend the line vector slightly + large_angle_index_1_coord = ( + central_atom_coord + line_vector + ) # Recalculate the end point coordinate + norm_value = 3 # Handling special case where the line vector is vertical or aligned with any axis if np.all(line_vector[:2] == 0): # Line is vertical (change in z only) # Choose arbitrary perpendicular vectors in the XY plane - half_width_vector = np.array( - [norm_value, 0, 0] - ) # Arbitrary non-zero length vector along X - half_height_vector = np.array( - [0, norm_value, 0] - ) # Arbitrary non-zero length vector along Y + half_width_vector = np.array([norm_value, 0, 0], dtype=np.float64) + half_height_vector = np.array([0, norm_value, 0], dtype=np.float64) else: # General case, generate vectors not aligned with the line vector if line_vector[0] == 0: - half_width_vector = np.array([1, 0, 0]) + half_width_vector = np.array([1, 0, 0], dtype=np.float64) else: - half_width_vector = np.array([-line_vector[1], line_vector[0], 0]) + half_width_vector = np.array( + [-line_vector[1], line_vector[0], 0], dtype=np.float64 + ) + half_width_vector /= np.linalg.norm(half_width_vector) half_height_vector = np.cross(line_vector, half_width_vector) half_height_vector /= np.linalg.norm(half_height_vector) - # Scale for visibility - half_width_vector *= norm_value - half_height_vector *= norm_value + # Scale for visibility and additional coverage + half_width_vector *= norm_value * scale_factor + half_height_vector *= norm_value * scale_factor # Calculate vertices of the box vertices = np.array( @@ -284,6 +455,7 @@ def draw_rectangular_box( [vertices[start][2], vertices[end][2]], color=color, ) + return vertices @@ -296,7 +468,7 @@ def is_inside_convex_polyhedron(point, vertices): return hull.find_simplex(point) >= 0 -def count_atoms_inside_polyhedron(vertices, atom_positions, is_split=False): +def count_atoms_inside_polyhedron(vertices, atom_positions, split_count=1): """ Counts how many atoms are inside the convex polyhedron defined by vertices. """ @@ -304,10 +476,12 @@ def count_atoms_inside_polyhedron(vertices, atom_positions, is_split=False): for i, pos in enumerate(atom_positions): if is_inside_convex_polyhedron(pos, vertices): count += 1 - if not is_split: + if split_count == 1: count_subtracted_central_large_angle = count - 2 - else: + if split_count == 2: count_subtracted_central_large_angle = count - 3 + if split_count == 3: + count_subtracted_central_large_angle = count - 4 print( f"Number of atoms inside the box: {count_subtracted_central_large_angle}" ) diff --git a/test-coordination.py b/test-coordination.py index 3be1ecb..b0e4752 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -17,8 +17,8 @@ format.preprocess_move_files_based_on_format_error("20250604_CN_4_methods") # file_path = "20250604_CN_4_methods/URhIn.cif" -file_path = "20250604_CN_4_methods/250064.cif" - +# file_path = "20250604_CN_4_methods/250064.cif" +file_path = "20250604_CN_4_methods/457848.cif" _, formula, _, cif_id = cif_parser.get_phase_tag_formula_id_from_third_line( file_path @@ -56,6 +56,8 @@ best_polyhedrons = cn_geom_handler.find_best_polyhedron( max_gaps_per_label, all_labels_connections ) + +prompt.print_dict_in_json(best_polyhedrons) """ Step 5. Filter connected points based on CN """ @@ -76,6 +78,7 @@ cn_angle.get_largest_angle_atom_indices_largest_to_smallest(angles) ) +# prompt.log_conneted_points(all_labels_connections) """ Step 8. Find the coordinates """ @@ -83,13 +86,3 @@ cn_polyhedron.plot_polyhedrons( largest_angle_atom_indices, angles, CN_connections ) - -# """ -# Step 9. Determine the number of atoms in each ring -# """ -# ring_counts = cn_structure.get_ring_count_above_below_central_atom_z( -# largest_angle_atom_indices, CN_connections -# ) -# env_util.print_conneted_points(CN_connections) -# prompt.print_dict_in_json(best_polyhedrons) -# prompt.print_dict_in_json(ring_counts) From f2ecc0a9e1f3d7a1273ba425cb0c0b4221907780 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 9 Jun 2024 01:34:45 -0400 Subject: [PATCH 08/35] Compute system analysis sequentially --- 20250604_CN_4_methods/251552.cif | 150 +++++++ coordination/polyhedron.py | 597 +++++++++++++++------------ main.py | 9 +- postprocess/system/figure/ternary.py | 1 - postprocess/system/system_color.py | 187 +++++++-- postprocess/system/system_figure.py | 7 +- postprocess/system/system_util.py | 1 - preprocess/cif_parser_handler.py | 3 +- preprocess/supercell.py | 175 +++----- preprocess/supercell_handler.py | 1 - run/environment.py | 220 ---------- run/{bond.py => site.py} | 26 +- run/system.py | 237 ++++++----- test-coordination.py | 7 +- tests/test_main.py | 4 +- util/folder.py | 54 ++- util/prompt.py | 80 +--- 17 files changed, 853 insertions(+), 906 deletions(-) create mode 100644 20250604_CN_4_methods/251552.cif delete mode 100644 run/environment.py rename run/{bond.py => site.py} (88%) diff --git a/20250604_CN_4_methods/251552.cif b/20250604_CN_4_methods/251552.cif new file mode 100644 index 0000000..40b3972 --- /dev/null +++ b/20250604_CN_4_methods/251552.cif @@ -0,0 +1,150 @@ +############################################################################## +# # +# Hf-Ni # Hf2Ni # 251552 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251552 +_audit_creation_date 2024-06-07 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251552 +_database_code_PDF 04-001-0945 + +# Entry summary + +_chemical_formula_structural 'Hf~2~ Ni' +_chemical_formula_sum 'Hf2 Ni' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CuAl~2~,tI12,140 +_chemical_formula_weight 415.7 + +# Bibliographic data + +_publ_section_title +; +Compounds and pseudo-binary alloys with the CuAl~2~(C16)-type structure. I. Preparation and X-ray results +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1972 +_journal_volume 27 +_journal_page_first 169 +_journal_page_last 186 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.405 +_cell_length_b 6.405 +_cell_length_c 5.252 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 215.46 +_cell_formula_units_Z 4 +_space_group_IT_number 140 +_space_group_name_H-M_alt 'I 4/m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, 1/2-z' + 5 '-x, y, 1/2+z' + 6 '-y, -x, 1/2-z' + 7 '-y, -x, 1/2+z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, 1/2-z' + 11 'x, -y, 1/2+z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, 1/2-z' + 16 'y, x, 1/2+z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1-z' + 21 '1/2-x, 1/2+y, 1+z' + 22 '1/2-y, 1/2-x, 1-z' + 23 '1/2-y, 1/2-x, 1+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1-z' + 27 '1/2+x, 1/2-y, 1+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1-z' + 32 '1/2+y, 1/2+x, 1+z' +loop_ + _atom_type_symbol + Hf + Ni +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Hf Hf 8 h 0.163 0.663 0 1 + Ni Ni 4 a 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 12.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 8 +_diffrn_reflns_theta_max 60 +_pd_proc_2theta_range_min 16 +_pd_proc_2theta_range_max 120 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.10 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 251552 + diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index 36c48e5..0c4a269 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -6,9 +6,14 @@ import matplotlib.pyplot as plt from mpl_toolkits.mplot3d import Axes3D from matplotlib.ticker import MultipleLocator +import os -def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): +def plot_polyhedrons( + near_180_degrees_atom_indices, angles, CN_connections, file_path +): + file_name = os.path.basename(file_path) + """ Plot the best polyhedron for each label using 3D visualization with Poly3DCollection. @@ -34,236 +39,133 @@ def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): "Ta1": "purple", } - # for label, conn_data in CN_connections.items(): - # label = "Mo4A" - label = "Ta2" - - conn_data = CN_connections[label] - CN = len(conn_data) - # if not near_180_degrees_atom_indices[label]: - # continue - - # List of points forming the polyhedron - polyhedron_points = [conn[3] for conn in conn_data] - vertex_labels = [conn[0] for conn in conn_data] - - # Central atom's coordinates and label from the first connection - central_atom_coord = conn_data[0][2] - central_atom_label = label - polyhedron_points.append(central_atom_coord) - vertex_labels.append(central_atom_label) - - polyhedron_points_array = np.array(polyhedron_points) - - # Set up the plot - fig = plt.figure(figsize=(10, 8)) - ax = fig.add_subplot(111, projection="3d") - hull = ConvexHull(polyhedron_points_array) - # Draw each edge individually - for simplex in hull.simplices: - for i in range(len(simplex)): - start_point = simplex[i] - end_point = simplex[(i + 1) % len(simplex)] - x_line = [ - polyhedron_points_array[start_point, 0], - polyhedron_points_array[end_point, 0], - ] - y_line = [ - polyhedron_points_array[start_point, 1], - polyhedron_points_array[end_point, 1], - ] - z_line = [ - polyhedron_points_array[start_point, 2], - polyhedron_points_array[end_point, 2], - ] - ax.plot(x_line, y_line, z_line, "k-", alpha=0.5, linewidth=1.5) - - # Use Poly3DCollection to draw faces with specified alpha and facecolor - poly3d = [polyhedron_points_array[simplex] for simplex in hull.simplices] - poly_collection = Poly3DCollection(poly3d, alpha=0.1, facecolor="cyan") - ax.add_collection3d(poly_collection) - - # Plot and label vertices with colors based on labels - for i, point in enumerate(polyhedron_points_array): - label = vertex_labels[i] - color = color_map.get( - label, "grey" - ) # Use grey as a default color if label is not found - ax.scatter(*point, color=color, s=350) - ax.text( - *point, - f"{label}-{i}", - color="black", - alpha=1, - fontsize=12, - zorder=3, - ) - - # Set labels and title - ax.set_title(f"Best Polyhedron for {label}. CN={len(conn_data)}") - ax.set_xlabel("X Coordinate") - ax.set_ylabel("Y Coordinate") - ax.set_zlabel("Z Coordinate") - # ax.autoscale_view() - # ax.set_axis_off() # Hide the axes, as requested - - """ - Step 1. Find the largest angle indices ref from the central atom - """ - largest_angle_index_pair = near_180_degrees_atom_indices[label][0] - - largest_angle = angles[label][largest_angle_index_pair] - large_angle_index_1 = largest_angle_index_pair[0] - large_angle_index_2 = largest_angle_index_pair[1] - large_angle_index_1_coord = conn_data[large_angle_index_1][3] - large_angle_index_2_coord = conn_data[large_angle_index_2][3] - ax.scatter( - *large_angle_index_1_coord, color="black", s=1000 - ) # Larger size for visibility - ax.scatter(*large_angle_index_2_coord, color="black", s=1000) - - """ - Type 14.1. 180, CN=14, top 6, bottom 6 - """ - if CN == 14 and largest_angle > 178.0: - print("Type 1. 180, CN=14, top 6, bottom 6") - - top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" - ) - count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array - ) - # Draw the other box with the largest angle - - bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" - ) - - count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array - ) - print() - """ - Type 12.1. 180, CN=12, top 5, bottom 5 - """ - if CN == 12 and largest_angle > 178.0: - print("Type 2. 180, CN=12, top 5, bottom 5") - top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" - ) - count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array - ) - # Draw the other box with the largest angle - - bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" - ) + for label, conn_data in CN_connections.items(): + CN_structure_category = "" + # label = "Mo4A" + # label = "Ta2" + # label = "Hf" # Ni + # label = "Ni" # Ni + + conn_data = CN_connections[label] + CN = len(conn_data) + # if not near_180_degrees_atom_indices[label]: + # continue + + # List of points forming the polyhedron + polyhedron_points = [conn[3] for conn in conn_data] + vertex_labels = [conn[0] for conn in conn_data] + + # Central atom's coordinates and label from the first connection + central_atom_coord = conn_data[0][2] + central_atom_label = label + polyhedron_points.append(central_atom_coord) + vertex_labels.append(central_atom_label) + + polyhedron_points_array = np.array(polyhedron_points) + + # Set up the plot + fig = plt.figure(figsize=(10, 8)) + ax = fig.add_subplot(111, projection="3d") + hull = ConvexHull(polyhedron_points_array) + # Draw each edge individually + for simplex in hull.simplices: + for i in range(len(simplex)): + start_point = simplex[i] + end_point = simplex[(i + 1) % len(simplex)] + x_line = [ + polyhedron_points_array[start_point, 0], + polyhedron_points_array[end_point, 0], + ] + y_line = [ + polyhedron_points_array[start_point, 1], + polyhedron_points_array[end_point, 1], + ] + z_line = [ + polyhedron_points_array[start_point, 2], + polyhedron_points_array[end_point, 2], + ] + ax.plot(x_line, y_line, z_line, "k-", alpha=0.5, linewidth=1.5) + + # Use Poly3DCollection to draw faces with specified alpha and facecolor + poly3d = [ + polyhedron_points_array[simplex] for simplex in hull.simplices + ] + poly_collection = Poly3DCollection(poly3d, alpha=0.1, facecolor="cyan") + ax.add_collection3d(poly_collection) + + # Plot and label vertices with colors based on labels + for i, point in enumerate(polyhedron_points_array): + label = vertex_labels[i] + color = color_map.get( + label, "grey" + ) # Use grey as a default color if label is not found + ax.scatter(*point, color=color, s=350) + ax.text( + *point, + f"{label}-{i}", + color="black", + alpha=1, + fontsize=12, + zorder=3, + ) - count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array + # Set labels and title + ax.set_title( + f"Best Polyhedron for {label}. CN={len(conn_data)}, {file_name}" ) - print() + ax.set_xlabel("X Coordinate") + ax.set_ylabel("Y Coordinate") + ax.set_zlabel("Z Coordinate") + # ax.autoscale_view() + # ax.set_axis_off() # Hide the axes, as requested - if CN == 15: - largest_angle_pair = near_180_degrees_atom_indices[label][0] - second_largest_angle_pair = near_180_degrees_atom_indices[label][1] """ - ***Type 15.1. 157.037 CN=15, top 6, bottom (two split) 5*** - The two largest angle pairs have pairs like, (2, 13), (2, 14). - - Pair: (2, 13): 157.0 degrees - Pair: (2, 14): 157.0 degrees - Pair: (0, 9): 156.5 degrees - - 13 and 14 must be the two split atoms. Find the average position between 13 and 14, - draw a box from the central atom to the average position between 13, 14 + Step 1. Find the largest angle indices ref from the central atom """ + largest_angle_index_pair = near_180_degrees_atom_indices[label][0] + + largest_angle = angles[label][largest_angle_index_pair] + large_angle_index_1 = largest_angle_index_pair[0] + large_angle_index_2 = largest_angle_index_pair[1] + large_angle_index_1_coord = conn_data[large_angle_index_1][3] + large_angle_index_2_coord = conn_data[large_angle_index_2][3] + ax.scatter( + *large_angle_index_1_coord, color="black", s=1000 + ) # Larger size for visibility + ax.scatter(*large_angle_index_2_coord, color="black", s=1000) - if largest_angle_pair[1] == second_largest_angle_pair[1]: - print("Type 15.1. 157.037 CN=15, top 6, bottom (two split) 6") - # Use the function - ( - top_point_index, - split_atom_point_1_index, - split_atom_point_2_index, - ) = find_common_and_unique_points( - largest_angle_pair, second_largest_angle_pair + """ + Type 10.1. 180, CN=10, top 4, bottom 4, 180 largest angle + """ + if CN == 10 and largest_angle == 180.0: + CN_structure_category = ( + "Type 10.1. top 4, bottom 4, 180 largest angle" ) - point_1 = polyhedron_points_array[split_atom_point_1_index] - point_2 = polyhedron_points_array[split_atom_point_2_index] - single_largest_angle_coord = polyhedron_points_array[ - top_point_index - ] - # Calculate the average position (midpoint) - average_split_coord = (point_1 + point_2) / 2 - top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, single_largest_angle_coord, "cyan" + ax, central_atom_coord, large_angle_index_1_coord, "blue" ) count_atoms_inside_polyhedron( top_box_vertices, polyhedron_points_array ) - # Draw the other box with the largest angle + # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, average_split_coord, "purple" + ax, central_atom_coord, large_angle_index_2_coord, "red" ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, split_count=2 + bottom_box_vertices, polyhedron_points_array ) - """ - ***Type 15.2. Symmetric case where there are 3 largest angles formed - by the single atom and one of the two-split atoms - Largest angles for Ta2: - Pair: (6, 10): 154.3 degrees - Pair: (7, 11): 154.3 degrees - Pair: (8, 9): 154.3 degrees + Type 14.1. 180, CN=14, top 6, bottom 6 """ - largest_angle_pair = near_180_degrees_atom_indices[label][0] - second_largest_angle_pair = near_180_degrees_atom_indices[label][1] - thrid_largest_angle_pair = near_180_degrees_atom_indices[label][2] - - largest_angle = angles[label][largest_angle_pair] - second_largest_angle = angles[label][second_largest_angle_pair] - third_largest_angle = angles[label][thrid_largest_angle_pair] - - if largest_angle == second_largest_angle == third_largest_angle: - single_largest_angle_coord = polyhedron_points_array[ - # Pair: (6, 10): 154.3 degrees - largest_angle_pair[0] - ] - - # Pair: (6, 13): 153.3 degrees - # Find the largest angle ex) from 6 to 13 - # But this sorted by the distance and also by the pair - """ - Largest angles for Ta2: - Pair: (6, 10): 154.3 degrees - Pair: (7, 11): 154.3 degrees - Pair: (8, 9): 154.3 degrees - Pair: (6, 13): 153.3 degrees <- - Pair: (7, 14): 153.3 degrees - Pair: (8, 12): 153.3 degrees - """ - other_double_split_atom_index = near_180_degrees_atom_indices[ - label - ][3][1] - first_double_split_atom_index = largest_angle_pair[1] - point_1 = polyhedron_points_array[first_double_split_atom_index] - point_2 = polyhedron_points_array[other_double_split_atom_index] - average_split_coord = (point_1 + point_2) / 2 - - # Find the average position between the two atoms in the doublet - - # Get the two from the top atom to other + if CN == 14 and largest_angle > 178.0: + print("\nType 14.1. 180, CN=14, top 6, bottom 6") + CN_structure_category = "Type 14.1, top 6, bottom 6, 180 largest" top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, single_largest_angle_coord, "red" + ax, central_atom_coord, large_angle_index_1_coord, "blue" ) count_atoms_inside_polyhedron( top_box_vertices, polyhedron_points_array @@ -271,86 +173,233 @@ def plot_polyhedrons(near_180_degrees_atom_indices, angles, CN_connections): # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, average_split_coord, "purple" + ax, central_atom_coord, large_angle_index_2_coord, "red" ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, split_count=2 + bottom_box_vertices, polyhedron_points_array ) - - if CN == 16: - fourth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ - label - ][3] - fifth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ - label - ][4] - sixth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ - label - ][5] - """ - - Type 16.1. 3 splits, CN=16, Ta1 in 20250604_CN_4_methods/457848.cif - - Check there are CN=16 - - 3 angles formed 159.67 - - 6 angles formed 148.715 - - 3 angles formde 149.4 - The 3 largest angles - 0 1 149.413 - 0 2 149.427 - 0 3 149.427 - - Check the triplets - this is the second largest angles, ther are 3 of them - Assume the the bottom is the 3 splits, the top forms a 6 ring chain - The bottom forms - (0, 2) (0, 3) (0, 1), 0th index must be the top atom + Type 12.1. 180, CN=12, top 5, bottom 5 """ - if ( - fourth_largest_angle_pair_indicies[0] - == fifth_largest_angle_pair_indicies[0] - == sixth_largest_angle_pair_indicies[0] - ): - """ - Draw a box that encompasses 6 atoms at the top ring - """ - print("Type 16.1 CN=16, top 6, bottom (three splits) 6") - # Draw top box with no split - + if CN == 12 and largest_angle > 178.0: + print("Type 2. 180, CN=12, top 5, bottom 5") top_box_vertices = draw_rectangular_box( - ax, - central_atom_coord, - polyhedron_points_array[fourth_largest_angle_pair_indicies[0]], - "blue", + ax, central_atom_coord, large_angle_index_1_coord, "blue" ) count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array, split_count=1 + top_box_vertices, polyhedron_points_array ) - # Draw bottom box with 3 splits - triple_split_coord_1 = polyhedron_points_array[ - fourth_largest_angle_pair_indicies[1] - ] - triple_split_coord_2 = polyhedron_points_array[ - fifth_largest_angle_pair_indicies[1] - ] - triple_split_coord_3 = polyhedron_points_array[ - sixth_largest_angle_pair_indicies[1] - ] - average_split_coord = ( - triple_split_coord_1 - + triple_split_coord_2 - + triple_split_coord_3 - ) / 3 + # Draw the other box with the largest angle + bottom_box_vertices = draw_rectangular_box( - ax, - central_atom_coord, - average_split_coord, - "red", + ax, central_atom_coord, large_angle_index_2_coord, "red" ) + count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, split_count=3 + bottom_box_vertices, polyhedron_points_array ) - plt.show() + print() + + if CN == 15: + largest_angle_pair = near_180_degrees_atom_indices[label][0] + second_largest_angle_pair = near_180_degrees_atom_indices[label][1] + """ + ***Type 15.1. 157.037 CN=15, top 6, bottom (two split) 5*** + The two largest angle pairs have pairs like, (2, 13), (2, 14). + + Pair: (2, 13): 157.0 degrees + Pair: (2, 14): 157.0 degrees + Pair: (0, 9): 156.5 degrees + + 13 and 14 must be the two split atoms. Find the average position between 13 and 14, + draw a box from the central atom to the average position between 13, 14 + """ + + if largest_angle_pair[0] == second_largest_angle_pair[0]: + print( + "\nType 15.1. 157.037 CN=15, top 6, bottom (two split) 6" + ) + # Use the function + ( + top_point_index, + split_atom_point_1_index, + split_atom_point_2_index, + ) = find_common_and_unique_points( + largest_angle_pair, second_largest_angle_pair + ) + + point_1 = polyhedron_points_array[split_atom_point_1_index] + point_2 = polyhedron_points_array[split_atom_point_2_index] + single_largest_angle_coord = polyhedron_points_array[ + top_point_index + ] + # Calculate the average position (midpoint) + average_split_coord = (point_1 + point_2) / 2 + + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, single_largest_angle_coord, "cyan" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, average_split_coord, "purple" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array, split_count=2 + ) + + """ + ***Type 15.2. Symmetric case where there are 3 largest angles formed + by the single atom and one of the two-split atoms + Largest angles for Ta2: + Pair: (6, 10): 154.3 degrees + Pair: (7, 11): 154.3 degrees + Pair: (8, 9): 154.3 degrees + """ + largest_angle_pair = near_180_degrees_atom_indices[label][0] + second_largest_angle_pair = near_180_degrees_atom_indices[label][1] + thrid_largest_angle_pair = near_180_degrees_atom_indices[label][2] + largest_angle = angles[label][largest_angle_pair] + second_largest_angle = angles[label][second_largest_angle_pair] + third_largest_angle = angles[label][thrid_largest_angle_pair] + + if largest_angle == second_largest_angle == third_largest_angle: + print( + "\nType 15.2. CN=15, top 6, bottom (two split) 6, 3 identical largest angles" + ) + single_largest_angle_coord = polyhedron_points_array[ + # Pair: (6, 10): 154.3 degrees + largest_angle_pair[0] + ] + + # Pair: (6, 13): 153.3 degrees + # Find the largest angle ex) from 6 to 13 + # But this sorted by the distance and also by the pair + """ + Largest angles for Ta2: + Pair: (6, 10): 154.3 degrees + Pair: (7, 11): 154.3 degrees + Pair: (8, 9): 154.3 degrees + Pair: (6, 13): 153.3 degrees <- + Pair: (7, 14): 153.3 degrees + Pair: (8, 12): 153.3 degrees + """ + other_double_split_atom_index = near_180_degrees_atom_indices[ + label + ][3][1] + # Find the average position between the two atoms in the doublet + first_double_split_atom_index = largest_angle_pair[1] + point_1 = polyhedron_points_array[ + first_double_split_atom_index + ] + point_2 = polyhedron_points_array[ + other_double_split_atom_index + ] + average_split_coord = (point_1 + point_2) / 2 + + # Get the two from the top atom to other + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, single_largest_angle_coord, "red" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, average_split_coord, "purple" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array, split_count=2 + ) + + if CN == 16: + fourth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ + label + ][3] + fifth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ + label + ][4] + sixth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ + label + ][5] + + """ + + Type 16.1. 3 splits, CN=16, Ta1 in 20250604_CN_4_methods/457848.cif + - Check there are CN=16 + - 3 angles formed 159.7 + - 6 angles formed 148.7 + - 3 angles formde 149.4 + Largest angles for Ta1: + Pair: (4, 8): 159.7 degrees + Pair: (5, 9): 159.7 degrees + Pair: (6, 7): 159.7 degrees + Pair: (0, 1): 149.4 degrees + Pair: (0, 2): 149.4 degrees + Pair: (0, 3): 149.4 degrees + Pair: (1, 10): 148.7 degrees + Pair: (1, 14): 148.7 degrees + Pair: (2, 11): 148.7 degrees + Pair: (2, 12): 148.7 degrees + Check the triplets - this is the second largest angles, ther are 3 of them + Assume the the bottom is the 3 splits, the top forms a 6 ring chain + The bottom forms + (0, 2) (0, 3) (0, 1), 0th index must be the top atom + """ + if ( + fourth_largest_angle_pair_indicies[0] + == fifth_largest_angle_pair_indicies[0] + == sixth_largest_angle_pair_indicies[0] + ): + """ + Draw a box that encompasses 6 atoms at the top ring + """ + print("Type 16.1 CN=16, top 6, bottom (three splits) 6") + # Draw top box with no split + + top_box_vertices = draw_rectangular_box( + ax, + central_atom_coord, + polyhedron_points_array[ + fourth_largest_angle_pair_indicies[0] + ], + "blue", + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array, split_count=1 + ) + # Draw bottom box with 3 splits + triple_split_coord_1 = polyhedron_points_array[ + fourth_largest_angle_pair_indicies[1] + ] + triple_split_coord_2 = polyhedron_points_array[ + fifth_largest_angle_pair_indicies[1] + ] + triple_split_coord_3 = polyhedron_points_array[ + sixth_largest_angle_pair_indicies[1] + ] + average_split_coord = ( + triple_split_coord_1 + + triple_split_coord_2 + + triple_split_coord_3 + ) / 3 + bottom_box_vertices = draw_rectangular_box( + ax, + central_atom_coord, + average_split_coord, + "red", + ) + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array, split_count=3 + ) + plt.show() # Function to find common and unique points diff --git a/main.py b/main.py index 85a1598..1f99616 100644 --- a/main.py +++ b/main.py @@ -9,13 +9,13 @@ Author: Sangjoon Bob Lee -Last update: May 24, 2024 +Last update: June 9, 2024 Release date: Mar 10, 2024 """ import os -from run import bond, system +from run import site, system def main(): @@ -25,7 +25,6 @@ def main(): options = { "1": "Compute the shortest distance from each site.", "2": "Conduct system analysis.", - # "3": "Compute the nearest neighbor distances for each site.", } for key, value in options.items(): @@ -34,11 +33,9 @@ def main(): choice = input(f"Enter your choice (1-{len(options)}): ") if choice == "1": - bond.run_bond_analysis(script_path) + site.run_site_analysis(script_path) elif choice == "2": system.run_system_analysis(script_path) - # elif choice == "3": - # environment.run_environment_analysis(script_path) if __name__ == "__main__": diff --git a/postprocess/system/figure/ternary.py b/postprocess/system/figure/ternary.py index eb87328..54c744f 100644 --- a/postprocess/system/figure/ternary.py +++ b/postprocess/system/figure/ternary.py @@ -44,7 +44,6 @@ def draw_ternary_frame(v0, v1, v2): plt.tight_layout(pad=0.2) plt.gca().set_aspect("equal", adjustable="box") - plt.axis("off") def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): diff --git a/postprocess/system/system_color.py b/postprocess/system/system_color.py index 7b8dc6b..f64a7fe 100644 --- a/postprocess/system/system_color.py +++ b/postprocess/system/system_color.py @@ -12,7 +12,12 @@ from postprocess.system import system_util -def plot_ternary_color_map(unique_formulas, structure_dict, output_dir): +def plot_ternary_color_map( + unique_formulas, structure_dict, possible_bond_pairs, output_dir +): + """ + Not refactored + """ # Plot the overlayed ternary diagrams fig, ax = plt.subplots() triangulations = [] @@ -25,20 +30,21 @@ def plot_ternary_color_map(unique_formulas, structure_dict, output_dir): unique_formulas ) corners = [(0, 0), (1, 0), (0.5, np.sqrt(3) / 2)] - ternary.add_vertex_labels( - corners[0], - corners[1], - corners[2], - [ - f"{R}-{R}", - f"{M}-{M}", - f"{X}-{X}", - ], - ) + # Color 6 colors for ternary colors = get_hexagon_vertex_colors(False) for i, color in enumerate(colors): + ternary.add_vertex_labels( + corners[0], + corners[1], + corners[2], + [ + f"{R}-{R}", + f"{M}-{M}", + f"{X}-{X}", + ], + ) formulas = [] x_all_per_bond_type = [] y_all_per_bond_type = [] @@ -130,41 +136,162 @@ def plot_ternary_color_map(unique_formulas, structure_dict, output_dir): cmap=custom_color_map, alpha=1 - transparency, ) - - # plt.title(f"Ternary Plot for {color}") - - # plt.savefig( - # join(output_dir, f"color_map_{color}.png") - # ) # Save plot as PNG - # plt.cla() # Clear the axes for the next plot - - # # Overlay with thicker boundary lines for the triangular grid - # for triangulation in triangulations: - # ax.triplot( - # triangulation, "k-", linewidth=1.5 - # ) # Increased line width for visibility + bond_pair_string = ( + possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] + ) ax.plot( [corners[0][0], corners[1][0]], [corners[0][1], corners[1][1]], "k-", - linewidth=1.5, + linewidth=2, ) ax.plot( [corners[1][0], corners[2][0]], [corners[1][1], corners[2][1]], "k-", - linewidth=1.5, + linewidth=1, ) ax.plot( [corners[2][0], corners[0][0]], [corners[2][1], corners[0][1]], "k-", - linewidth=1.5, + linewidth=1, ) + ax.set_axis_off() + ax.set_aspect("equal") + ax.figure.savefig( + join(output_dir, f"color_map_{bond_pair_string}.png"), dpi=300 + ) + ax.cla() + + for i, color in enumerate(colors): + formulas = [] + x_all_per_bond_type = [] + y_all_per_bond_type = [] + z_all_per_bond_type = [] + # Loop through each formula + for formula in unique_formulas: + ( + bond_fractions, + _, + ) = system_util.extract_bond_info_per_formula( + formula, structure_dict + ) + + # Skip formulas with tags (assuming extract_tag function is defined in formula_parser) + tag = formula_parser.extract_tag(formula) + if tag: + continue + + bond_fractions_first_structure = bond_fractions[0] + ( + A_norm_comp, + B_norm_comp, + C_norm_comp, + ) = formula_parser.get_composition_from_binary_ternary( + formula, (R, M, X) + ) + # Calculate coordinates based on the normalized composition + total = A_norm_comp + B_norm_comp + C_norm_comp + x_coord = 0.5 * (2 * B_norm_comp + C_norm_comp) / total + y_coord = (np.sqrt(3) / 2) * C_norm_comp / total + x_all_per_bond_type.append(x_coord) + y_all_per_bond_type.append(y_coord) + z_all_per_bond_type.append(bond_fractions_first_structure[i]) + formulas.append(formula) + + """ + If it is Er-Er (i=0) or Co-Co (i=2) or In-In (i=4), include (1,0,0), (0,1,0), (0,0,1) + since the vertices have a single bond type only. + """ + + if i == 0: + x_all_per_bond_type.append(0) + y_all_per_bond_type.append(0) + z_all_per_bond_type.append(1.0) + if i == 2: + x_all_per_bond_type.append(1) + y_all_per_bond_type.append(0) + z_all_per_bond_type.append(1.0) + if i == 4: + x_all_per_bond_type.append(0.5) + y_all_per_bond_type.append(np.sqrt(3) / 2) + z_all_per_bond_type.append(1.0) + + """ + It is odd that CoIn3 has 3 different structures + All bond fractions are same regardless. + # bond fraction: + # [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0], + # [0.0, 0.0, 0.0, 1.0, 0.0, 0.0], + # [0.0, 0.0, 0.0, 1.0, 0.0, 0.0]] + # structures found: ['IrIn3', 'RuIn3', 'U3Si2'] + # """ + + triangulation = mtri.Triangulation( + x_all_per_bond_type, y_all_per_bond_type + ) + triangulations.append(triangulation) + + xi, yi = np.meshgrid( + np.linspace(0, 1, mesh_grid_points), + np.linspace(0, np.sqrt(3) / 2, mesh_grid_points), + ) + # interp = mtri.LinearTriInterpolator(triangulation, z) + interp = mtri.CubicTriInterpolator( + triangulation, z_all_per_bond_type, kind="geom" + ) + zi = interp(xi, yi) + + # Create a custom color map from white to the specified color + custom_color_map = mcolors.LinearSegmentedColormap.from_list( + "custom", ["white", color] + ) + + ax.contourf( + xi, + yi, + zi, + levels=np.linspace(0, 1, contour_smoothing), + cmap=custom_color_map, + alpha=1 - transparency, + ) + bond_pair_string = ( + possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] + ) + + ternary.add_vertex_labels( + corners[0], + corners[1], + corners[2], + [ + f"{R}-{R}", + f"{M}-{M}", + f"{X}-{X}", + ], + ) + + ax.plot( + [corners[0][0], corners[1][0]], + [corners[0][1], corners[1][1]], + "k-", + linewidth=2, + ) + ax.plot( + [corners[1][0], corners[2][0]], + [corners[1][1], corners[2][1]], + "k-", + linewidth=1, + ) + ax.plot( + [corners[2][0], corners[0][0]], + [corners[2][1], corners[0][1]], + "k-", + linewidth=1, + ) + ax.grid(False) ax.set_axis_off() ax.set_aspect("equal") # Ensure the axis are of equal size - # ax.set_title("Overlay of Ternary Plots with Different Bond Types") - ax.figure.savefig(join(output_dir, f"color_map_overall-today.png")) - plt.show() + ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) diff --git a/postprocess/system/system_figure.py b/postprocess/system/system_figure.py index cfe9f5a..24d6979 100644 --- a/postprocess/system/system_figure.py +++ b/postprocess/system/system_figure.py @@ -199,6 +199,7 @@ def draw_ternary_figure( ) output_filepath = join(output_dir, "ternary.png") + # plt.axis("off") plt.savefig(output_filepath, dpi=300) plt.close() @@ -231,14 +232,11 @@ def draw_hexagon_for_individual_figure( structure_dict, structure ) formulas, bond_labels, bond_fractions = result - print(formulas) formula = formula_parser.get_subscripted_formula(formulas[0]) structure = formula_parser.get_subscripted_formula(structure) fig, ax = plt.subplots(figsize=(3, 3.5), dpi=300) - plt.subplots_adjust( - top=1.1 - ) # Adjust this value to reduce the space at the top + plt.subplots_adjust(top=1.1) hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, @@ -331,7 +329,6 @@ def draw_hexagon_for_individual_figure( fig.savefig(composite_filepath, dpi=300) plt.close(fig) - print(f"Saved individual hexagon images and a composite in {output_dir}") diff --git a/postprocess/system/system_util.py b/postprocess/system/system_util.py index 5439983..b759a78 100644 --- a/postprocess/system/system_util.py +++ b/postprocess/system/system_util.py @@ -31,7 +31,6 @@ def parse_data_from_json_and_file(data, cif_directory): unique_structure_types = [] unique_formulas = [] for key, site_pairs in data.items(): - print(f"Processing data for: {key}") unique_pairs.append(key) for cif_id, cif_data_list in site_pairs.items(): cif_file_path = os.path.join(cif_directory, f"{cif_id}.cif") diff --git a/preprocess/cif_parser_handler.py b/preprocess/cif_parser_handler.py index 977f12a..0a78f6e 100644 --- a/preprocess/cif_parser_handler.py +++ b/preprocess/cif_parser_handler.py @@ -4,7 +4,7 @@ from util import folder -def get_cif_info(file_path, supercell_generation_method=3): +def get_cif_info(file_path): """ Parse CIF data from file path. """ @@ -23,7 +23,6 @@ def get_cif_info(file_path, supercell_generation_method=3): ) = supercell.get_points_and_labels( all_coords_list, cif_loop_values, - supercell_generation_method, ) return ( diff --git a/preprocess/supercell.py b/preprocess/supercell.py index 6ec9c6f..3a78050 100755 --- a/preprocess/supercell.py +++ b/preprocess/supercell.py @@ -61,139 +61,64 @@ def calculate_dist(point1, point2, cell_lengths, angles): def shift_and_append_points( points, atom_site_label, - supercell_generation_method, is_flatten_points_only=False, ): """ Shift and duplicate points to create supercell. """ - num_unit_cell_atom_count = len(points) - translation_op_unit_cell_atom_num_threshold = 100 # Method 1 - No sfhits - # Method 2 - +1 +1 +1 shifts # Method 3 - +-1 +-1 +-1 shifts + if is_flatten_points_only: + shifts = np.array([[0, 0, 0]]) + shifted_points = points[:, None, :] + shifts[None, :, :] + all_points = [] + for point_group in shifted_points: + for point in point_group: + new_point = (*np.round(point, 5), atom_site_label) + all_points.append(new_point) + return all_points + else: + shifts = np.array( + [ + # Existing shifts for -1, 0, 1 + [0, 0, 0], + [1, 0, 0], + [0, 1, 0], + [0, 0, 1], + [-1, 0, 0], + [0, -1, 0], + [0, 0, -1], + [1, 1, 0], + [1, -1, 0], + [-1, 1, 0], + [-1, -1, 0], + [1, 0, 1], + [1, 0, -1], + [0, 1, 1], + [0, 1, -1], + [-1, 0, 1], + [-1, 0, -1], + [0, -1, 1], + [0, -1, -1], + [1, 1, 1], + [1, 1, -1], + [1, -1, 1], + [1, -1, -1], + [-1, 1, 1], + [-1, 1, -1], + [-1, -1, 1], + [-1, -1, -1], + ] + ) - if ( - num_unit_cell_atom_count > translation_op_unit_cell_atom_num_threshold - or is_flatten_points_only - ): - if supercell_generation_method == 1: - shifts = np.array([[0, 0, 0]]) - shifted_points = points[:, None, :] + shifts[None, :, :] - all_points = [] - for point_group in shifted_points: - for point in point_group: - new_point = (*np.round(point, 5), atom_site_label) - all_points.append(new_point) - return all_points - - if supercell_generation_method == 2: - shifts = np.array( - [ - [0, 0, 0], - [1, 0, 0], - [0, 1, 0], - [0, 0, 1], - [1, 1, 0], - [1, 0, 1], - [0, 1, 1], - [1, 1, 1], - ] - ) - shifted_points = points[:, None, :] + shifts[None, :, :] - all_points = [] - for point_group in shifted_points: - for point in point_group: - new_point = (*np.round(point, 5), atom_site_label) - all_points.append(new_point) - - return all_points - - if supercell_generation_method == 3: - shifts = np.array( - [ - [0, 0, 0], - [1, 0, 0], - [0, 1, 0], - [0, 0, 1], - [-1, 0, 0], - [0, -1, 0], - [0, 0, -1], - [1, 1, 0], - [1, -1, 0], - [-1, 1, 0], - [-1, -1, 0], - [1, 0, 1], - [1, 0, -1], - [0, 1, 1], - [0, 1, -1], - [-1, 0, 1], - [-1, 0, -1], - [0, -1, 1], - [0, -1, -1], - [1, 1, 1], - [1, 1, -1], - [1, -1, 1], - [1, -1, -1], - [-1, 1, 1], - [-1, 1, -1], - [-1, -1, 1], - [-1, -1, -1], - ] - ) - - shifted_points = points[:, None, :] + shifts[None, :, :] - all_points = [] - for point_group in shifted_points: - for point in point_group: - new_point = (*np.round(point, 5), atom_site_label) - all_points.append(new_point) - - return all_points - - # General method for files below 100 atoms in the unit cell - - shifts = np.array( - [ - # Existing shifts for -1, 0, 1 - [0, 0, 0], - [1, 0, 0], - [0, 1, 0], - [0, 0, 1], - [-1, 0, 0], - [0, -1, 0], - [0, 0, -1], - [1, 1, 0], - [1, -1, 0], - [-1, 1, 0], - [-1, -1, 0], - [1, 0, 1], - [1, 0, -1], - [0, 1, 1], - [0, 1, -1], - [-1, 0, 1], - [-1, 0, -1], - [0, -1, 1], - [0, -1, -1], - [1, 1, 1], - [1, 1, -1], - [1, -1, 1], - [1, -1, -1], - [-1, 1, 1], - [-1, 1, -1], - [-1, -1, 1], - [-1, -1, -1], - ] - ) - - shifted_points = points[:, None, :] + shifts[None, :, :] - all_points = [] - for point_group in shifted_points: - for point in point_group: - new_point = (*np.round(point, 5), atom_site_label) - all_points.append(new_point) + shifted_points = points[:, None, :] + shifts[None, :, :] + all_points = [] + for point_group in shifted_points: + for point in point_group: + new_point = (*np.round(point, 5), atom_site_label) + all_points.append(new_point) - return all_points + return all_points def get_coords_list(block, loop_values): @@ -267,7 +192,6 @@ def flatten_original_coordinates(all_coords): def get_points_and_labels( all_coords_list, loop_values, - supercell_generation_method=3, is_flatten_points_only=False, ): """ @@ -290,7 +214,6 @@ def get_points_and_labels( shift_and_append_points( points, atom_site_label, - supercell_generation_method, is_flatten_points_only, ) ) diff --git a/preprocess/supercell_handler.py b/preprocess/supercell_handler.py index 9eba7ca..9970374 100644 --- a/preprocess/supercell_handler.py +++ b/preprocess/supercell_handler.py @@ -9,7 +9,6 @@ def get_flattened_points_from_unitcell(file_path): points, _, _ = supercell.get_points_and_labels( all_coords_list, cif_loop_values, - 1, is_flatten_points_only=True, ) return points diff --git a/run/environment.py b/run/environment.py deleted file mode 100644 index b8a9719..0000000 --- a/run/environment.py +++ /dev/null @@ -1,220 +0,0 @@ -import os -import time -from preprocess import ( - cif_parser, - cif_parser_handler, - format, - supercell_handler, -) -from util import folder, prompt -from postprocess.environment import ( - env_util, - environment_output, - environment_neighbor, - environment_cn, -) - - -def run_environment_analysis(script_path): - """ - Determines the nearest neighbor distances from each atomic site - based on the cutoff distance or coordination number. - """ - - is_cn_used = False - cutoff_radius = 10 - # dir_name = "20240525_binary_test" - dir_name = "20240525_ternary_env" - dir_path = os.path.join(script_path, dir_name) - file_path_list = folder.get_file_path_list(dir_path) - - # PART 1: Pre-process - format.preprocess_move_files_based_on_format_error(dir_path) - file_path_list = folder.get_file_path_list(dir_path) - - output_folder = folder.create_output_folder_for_neighbor( - dir_path, cutoff_radius, is_cn_used - ) - - # PART 2: Process each file - for i, file_path in enumerate(file_path_list): - # Dictionary to store connections for each label - start_time = time.perf_counter() - filename_with_ext = os.path.basename(file_path) - filename, _ = os.path.splitext(filename_with_ext) - result = cif_parser_handler.get_cif_info(file_path) - - ( - _, - formula, - _, - _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - - ( - _, - lengths, - angles, - _, - supercell_points, - labels, - _, - ) = result - - unitcell_points = supercell_handler.get_flattened_points_from_unitcell( - file_path - ) - - prompt.print_progress_current( - i, filename_with_ext, supercell_points, len(file_path_list) - ) - - # PART 3: Process each atomic label - all_labels_connections = ( - environment_neighbor.get_all_labels_connections( - labels, - unitcell_points, - supercell_points, - cutoff_radius, - lengths, - angles, - is_cn_used, - ) - ) - - # neighbor.print_conneted_points(all_labels_connections) - environment_output.save_to_excel_json( - all_labels_connections, output_folder, filename - ) - - environment_output.save_text_file( - all_labels_connections, - output_folder, - filename, - is_cn_used, - ) - - # Print progress - elapsed_time = time.perf_counter() - start_time - - prompt.print_progress_finished( - filename_with_ext, - len(supercell_points), - elapsed_time, - is_finished=True, - ) - - distances_dict = env_util.get_pair_distances_dict_for_binary_ternary( - all_labels_connections, formula - ) - - env_util.get_first_shortest_distances(distances_dict) - env_util.get_second_sortest_distances(distances_dict) - - environment_cn.get_coordination_number_per_label() - - # dir_names_with_cif = folder.get_cif_dir_names(script_path) - - # # If no folders containing .cif files found, exit - # if not dir_names_with_cif: - # return - - # cutoff_radius = None - # is_cn_used = prompt.get_is_coordination_num_used() - - # if not is_cn_used: - # cutoff_radius = prompt.get_cutoff_radius() - # else: - # # Default of 10. Later, connections will be filtered based on CN - # cutoff_radius = 10 - - # selected_dirs = prompt.get_user_input_folder_processing( - # dir_names_with_cif, ".cif" - # ) - - # dir_names_with_cif = folder.get_cif_dir_names(script_path) - - # # If no folders containing .cif files found, exit - # if not dir_names_with_cif: - # return - - # is_cn_used = True - # cutoff_radius = 10 - # num_selected_dirs = len(selected_dirs) - - # for idx, dir_name in enumerate(selected_dirs.values(), start=1): - # dir_path = os.path.join(script_path, dir_name) - # file_path_list = folder.get_file_path_list(dir_path) - # prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) - - # # PART 1: Pre-process - # format.move_files_based_on_format_error(dir_path) - # file_path_list = folder.get_file_path_list(dir_path) - - # output_folder = folder.create_output_folder_for_neighbor( - # dir_path, cutoff_radius, is_cn_used - # ) - - # # PART 2: Process each file - # for i, file_path in enumerate(file_path_list): - # # Dictionary to store connections for each label - # start_time = time.perf_counter() - # filename_with_ext = os.path.basename(file_path) - # filename, _ = os.path.splitext(filename_with_ext) - # result = cif_parser_handler.get_cif_info(file_path) - # ( - # _, - # lengths, - # angles, - # _, - # supercell_points, - # labels, - # _, - # ) = result - - # unitcell_points = ( - # supercell_handler.get_flattened_points_from_unitcell(file_path) - # ) - - # prompt.print_progress_current( - # i, filename_with_ext, supercell_points, len(file_path_list) - # ) - - # # PART 3: Process each atomic label - # all_labels_connections = ( - # environment_neighbor.get_all_labels_connections( - # labels, - # unitcell_points, - # supercell_points, - # cutoff_radius, - # lengths, - # angles, - # is_cn_used, - # ) - # ) - - # # neighbor.print_conneted_points(all_labels_connections) - # environment_output.save_to_excel_json( - # all_labels_connections, output_folder, filename - # ) - - # environment_output.save_text_file( - # all_labels_connections, - # output_folder, - # filename, - # is_cn_used, - # ) - - # # Print progress - # elapsed_time = time.perf_counter() - start_time - - # prompt.print_progress_finished( - # filename_with_ext, - # len(supercell_points), - # elapsed_time, - # is_finished=True, - # ) - - # environment_util.get_pair_shortest_dists_for_binary_teranry( - # all_labels_connections, True - # ) diff --git a/run/bond.py b/run/site.py similarity index 88% rename from run/bond.py rename to run/site.py index 08f4980..66d948b 100644 --- a/run/bond.py +++ b/run/site.py @@ -9,12 +9,11 @@ from filter import occupancy -def run_bond_analysis( +def run_site_analysis( script_path, is_iteractive_mode=True, given_dir_path=None ): """Runs the bond extraction procedure""" - prompt.print_intro_prompt() - supercell_method = None + prompt.prompt_site_analysis_intro() dir_names_with_cif = None selected_dirs = None @@ -29,21 +28,9 @@ def run_bond_analysis( dir_names_with_cif, ".cif" ) - supercell_method = prompt.get_user_input_on_supercell_method() - - # If the user chooses no option, then it's simply 3 - if not supercell_method: - echo( - "> Your default option is generating a 2-2-2 supercell for" - "files more than 100 atoms in the unit cell.", - ) - supercell_method = 3 - if not is_iteractive_mode: given_dir_path selected_dirs = {1: given_dir_path} - # Use +1 +1 +1 shfits by default - supercell_method = 2 num_selected_dirs = len(selected_dirs) for idx, dir_name in enumerate(selected_dirs.values(), start=1): @@ -66,7 +53,7 @@ def run_bond_analysis( global_site_pair_dict, global_element_pair_dict, log_list, - ) = get_bond_data(file_path_list, supercell_method) + ) = get_bond_data(file_path_list) save_outputs( global_site_pair_dict, @@ -78,7 +65,7 @@ def run_bond_analysis( ) -def get_bond_data(file_path_list, supercell_method=3): +def get_bond_data(file_path_list): """Gets element pair and site pair data from files""" # PART 2: PREPROCESS global_site_pair_dict = {} @@ -92,10 +79,7 @@ def get_bond_data(file_path_list, supercell_method=3): num_of_atoms = None # Process CIF files and return a list of coordinates - result = cif_parser_handler.get_cif_info( - file_path, - supercell_method, - ) + result = cif_parser_handler.get_cif_info(file_path) cif_loop_values = cif_parser_handler.get_cif_loop_values(file_path) diff --git a/run/system.py b/run/system.py index 1f4365d..4ae710f 100644 --- a/run/system.py +++ b/run/system.py @@ -12,134 +12,131 @@ system_handler, system_color, ) -from run import bond +from run import site def run_system_analysis(script_path): - "Runs the system analysis main function" - prompt.system_analysis_intro_prompt() - dir_path = folder.choose_binary_ternary_dir(script_path) - file_path_list = folder.get_file_path_list(dir_path) - folder_name = os.path.basename(dir_path) - - json_file_path = os.path.join( - dir_path, "output", f"{folder_name}_site_pairs.json" - ) - updated_json_file_path = ( - f"{dir_path}/output/updated_{folder_name}_site_pairs.json" - ) - - is_json_found = folder.check_whether_file_exists(json_file_path) - overall_start_time = time.perf_counter() - if not is_json_found: - echo( - "\nNo .json is found." - " Would you like to compute min distance? Option [1]" + prompt.prompt_system_analysis_intro() + + # Display folders containing up to 3 unique elements per folder + dir_paths = folder.choose_binary_ternary_dir(script_path) + + for idx, dir_path in enumerate(dir_paths, start=1): + prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) + file_path_list = folder.get_file_path_list(dir_path) + folder_name = os.path.basename(dir_path) + + json_file_path = os.path.join( + dir_path, "output", f"{folder_name}_site_pairs.json" ) - compute_dist = click.confirm("(Default: Y)", default=True) - - if compute_dist: - format.preprocess_move_files_based_on_format_error(dir_path) - ( - global_site_pair_dict, - global_element_pair_dict, - log_list, - ) = bond.get_bond_data(file_path_list) - bond.save_outputs( - global_site_pair_dict, - global_element_pair_dict, - dir_path, - file_path_list, - log_list, - overall_start_time, - ) - else: - echo("Exit the program.") - return - - # Read the JSON file - with open(json_file_path, "r") as file: - bond_data = json.load(file) - - """ - Step 1. Update JSON with formula and structural info - """ - - ( - updated_data, - _, - unique_structure_types, - unique_formulas, - ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) - - system_util.write_json_data(updated_json_file_path, updated_data) - - output_dir = folder.create_folder_under_output_dir( - dir_path, "system_analysis" - ) - - # Check whether binary or ternary - is_binary = system_util.get_is_binary(updated_json_file_path) - is_ternary = system_util.get_is_ternary(updated_json_file_path) - - is_binary_ternary_combined = system_util.get_is_binary_ternary_combined( - updated_json_file_path - ) - - """ - Step 2. Build dict containing bond/formula/file info per structure - """ - - possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( - updated_json_file_path - ) - - structure_dict = system_handler.get_structure_dict( - unique_structure_types, - possible_bond_pairs, - updated_json_file_path, - ) - - """ - Step 3. Generate Excel file - """ - prompt.print_dict_in_json(structure_dict) - - # Save Structure Analysis and Overview Excel - system_excel.save_structure_analysis_excel(structure_dict, output_dir) - system_excel.save_bond_overview_excel( - structure_dict, possible_bond_pairs, output_dir - ) - """ - Step 4. Generate hexagonal figures and color maps - """ - # prompt.print_dict_in_json(structure_dict) - - print("\nTernary?", is_ternary) - print("Binary?", is_binary) - print("Ternary and binary combined?", is_binary_ternary_combined) - - if is_ternary or is_binary_ternary_combined: - system_figure.draw_ternary_figure( - structure_dict, + updated_json_file_path = ( + f"{dir_path}/output/updated_{folder_name}_site_pairs.json" + ) + + # is_json_found = folder.check_whether_file_exists(json_file_path) + overall_start_time = time.perf_counter() + # if not is_json_found: + format.preprocess_move_files_based_on_format_error(dir_path) + ( + global_site_pair_dict, + global_element_pair_dict, + log_list, + ) = site.get_bond_data(file_path_list) + site.save_outputs( + global_site_pair_dict, + global_element_pair_dict, + dir_path, + file_path_list, + log_list, + overall_start_time, + ) + + # Read the JSON file + with open(json_file_path, "r") as file: + bond_data = json.load(file) + + """ + Step 1. Update JSON with formula and structural info + """ + + ( + updated_data, + _, unique_structure_types, unique_formulas, - output_dir, - is_binary_ternary_combined, + ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) + + system_util.write_json_data(updated_json_file_path, updated_data) + + output_dir = folder.create_folder_under_output_dir( + dir_path, "system_analysis" ) - system_color.plot_ternary_color_map( - unique_formulas, structure_dict, output_dir + + # Check whether binary or ternary + is_binary = system_util.get_is_binary(updated_json_file_path) + is_ternary = system_util.get_is_ternary(updated_json_file_path) + + is_binary_ternary_combined = ( + system_util.get_is_binary_ternary_combined(updated_json_file_path) ) - if is_binary: - system_figure.draw_binary_figure( - unique_formulas, structure_dict, output_dir + """ + Step 2. Build dict containing bond/formula/file info per structure + """ + + possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( + updated_json_file_path + ) + + structure_dict = system_handler.get_structure_dict( + unique_structure_types, + possible_bond_pairs, + updated_json_file_path, ) - system_figure.draw_hexagon_for_individual_figure( - structure_dict, - unique_structure_types, - output_dir, - is_binary, - is_individual_hexagonal=True, - ) + """ + Step 3. Generate Excel file + """ + prompt.print_dict_in_json(structure_dict) + + # Save Structure Analysis and Overview Excel + system_excel.save_structure_analysis_excel(structure_dict, output_dir) + system_excel.save_bond_overview_excel( + structure_dict, possible_bond_pairs, output_dir + ) + """ + Step 4. Generate hexagonal figures and color maps + """ + # prompt.print_dict_in_json(structure_dict) + + print("\nTernary?", is_ternary) + print("Binary?", is_binary) + print("Ternary and binary combined?", is_binary_ternary_combined) + + if is_ternary or is_binary_ternary_combined: + system_figure.draw_ternary_figure( + structure_dict, + unique_structure_types, + unique_formulas, + output_dir, + is_binary_ternary_combined, + ) + system_color.plot_ternary_color_map( + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, + ) + + if is_binary: + system_figure.draw_binary_figure( + unique_formulas, structure_dict, output_dir + ) + + system_figure.draw_hexagon_for_individual_figure( + structure_dict, + unique_structure_types, + output_dir, + is_binary, + is_individual_hexagonal=True, + ) diff --git a/test-coordination.py b/test-coordination.py index b0e4752..33fed4f 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -17,8 +17,9 @@ format.preprocess_move_files_based_on_format_error("20250604_CN_4_methods") # file_path = "20250604_CN_4_methods/URhIn.cif" -# file_path = "20250604_CN_4_methods/250064.cif" -file_path = "20250604_CN_4_methods/457848.cif" + +# file_path = "20250604_CN_4_methods/457848.cif" +file_path = "20250604_CN_4_methods/251552.cif" # Hf2Ni _, formula, _, cif_id = cif_parser.get_phase_tag_formula_id_from_third_line( file_path @@ -84,5 +85,5 @@ """ cn_polyhedron.plot_polyhedrons( - largest_angle_atom_indices, angles, CN_connections + largest_angle_atom_indices, angles, CN_connections, file_path ) diff --git a/tests/test_main.py b/tests/test_main.py index 2a22139..93200a6 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -1,4 +1,4 @@ -from run import bond +from run import site import os import json import pytest @@ -30,7 +30,7 @@ def run_test_for_directory(cif_dir): temp_cif_dir = os.path.join(temp_dir, os.path.basename(cif_dir)) shutil.copytree(cif_dir, temp_cif_dir) script_path = "" - bond.run_bond_analysis( + site.run_site_analysis( script_path, is_iteractive_mode=False, given_dir_path=temp_cif_dir, diff --git a/util/folder.py b/util/folder.py index 257fa40..0a08be2 100644 --- a/util/folder.py +++ b/util/folder.py @@ -1,5 +1,6 @@ import os import glob +import click from os.path import join, exists from shutil import rmtree, move from preprocess import cif_parser, cif_parser_handler @@ -93,36 +94,51 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): if not unique_element_count_per_dir: print("No directories meet the criteria.") return None - # Print available directories print( "\nAvailable folders containing 2 or 3 unique elements across all CIF files:" ) - for index, ( - folder_name, - unique_elements, - file_count, - ) in enumerate(unique_element_count_per_dir, start=1): + for index, (folder_name, unique_elements, file_count) in enumerate( + unique_element_count_per_dir, start=1 + ): print( - f"{index}. {folder_name}, {unique_elements} unique elements, {file_count} files" + f"{index}. {folder_name} - {unique_elements} elements, {file_count} files" ) - # Interactive selection of directory - while True: - choice_input = input("\nEnter folder # to select: ") - try: - choice = int(choice_input) + # Ask user to choose all or select specific folders + click.echo("\nWould you like to process each folder above sequentially?") + process_all = click.confirm("(Default: Y)", default=True) + if not process_all: + # Interactive selection of directory if user does not want all directories + input_str = input("\nEnter folder numbers to select (e.g., '1 3 5'): ") + selected_dirs = [] + + # Process the input string + elements = input_str.split(" ") + for element in elements: + selected_dirs.append(int(element)) + + selected_dir_paths = [] + for choice in selected_dirs: if 1 <= choice <= len(unique_element_count_per_dir): selected_dir = unique_element_count_per_dir[choice - 1][0] selected_dir_path = os.path.join(script_path, selected_dir) - print(f"You have selected: {selected_dir}") - return selected_dir_path + selected_dir_paths.append(selected_dir_path) + print(f"Selected: {selected_dir}") else: print( - f"Please enter a number between 1 and {len(unique_element_count_per_dir)}." + f"Invalid choice: {choice}. Please choose a number between 1 and {len(unique_element_count_per_dir)}." ) - except ValueError: - print("Invalid input. Please enter a number.") + else: + # Automatically process all directories sequentially if the user accepts the default + selected_dir_paths = [ + os.path.join(script_path, dir_info[0]) + for dir_info in unique_element_count_per_dir + ] + for dir_path in selected_dir_paths: + print(f"Selected for processing: {dir_path}") + + return selected_dir_paths # Example usage (make sure to define `script_path` and import the necessary modules in your working environment) @@ -294,8 +310,8 @@ def get_binary_ternary_combined_cif_dir_list(script_path, ext=".cif"): if len(atom_set) > 3: break - # Append only if atom set size is 3 or less - if len(atom_set) <= 3: + # Append only if atom set size is 2 or 3 + if len(atom_set) <= 3 and len(atom_set) > 1: unique_element_count_per_dir.append( (dir_name, len(atom_set), file_count) ) diff --git a/util/prompt.py b/util/prompt.py index 6d06872..59577bd 100644 --- a/util/prompt.py +++ b/util/prompt.py @@ -6,8 +6,7 @@ import json -def print_intro_prompt(): - """Filters and moves CIF files based on the shortest atomic distance.""" +def prompt_site_analysis_intro(): intro_prompt = textwrap.dedent( """\ === @@ -85,42 +84,6 @@ def get_user_input_folder_processing(dir_names, file_type): return selected_dirs -def get_user_input_on_supercell_method(): - echo( - "\nWould you like to modify the default 2x2x2 supercell generation" - " method for files over 100 atoms in the unit cell?" - ) - is_supercell_generation_method_modified = click.confirm( - "(Default: N)", default=False - ) - - if is_supercell_generation_method_modified: - echo("\nChoose a supercell generation method:") - echo("1. No shift (fastest)") - echo("2. +1 +1 +1 shifts in x, y, z directions") - echo("3. +-1, +-1, +-1 shifts (2x2x2 supercell generation, slowest)") - - method = click.prompt( - "Choose your option by entering a number", type=int - ) - - if method == 1: - echo("> You've selected: No shift (fastest)\n") - elif method == 2: - echo("> You've selected: +1 +1 +1 shifts in x, y, z directions\n") - elif method == 3: - echo( - "> You've selected: +-1, +-1, +-1 shifts (2x2x2 supercell, slowest)\n" - ) - else: - echo("> Invalid option. Defaulting to No shift (fastest)\n") - method = 1 - else: - method = None - - return method - - def echo_folder_progress(idx, dir_name, num_selected_dirs): echo("\n") echo("=" * 50) # Top line of '=' characters @@ -153,48 +116,15 @@ def print_progress_current( ) -def get_is_coordination_num_used(): - click.echo( - "\nDo you want to compute nearest neighbor distances" - " based on the coordination number?" - ) - - is_coordination_number_used = click.confirm( - "(Default: Y)", - default=True, - ) - return is_coordination_number_used - - -def get_cutoff_radius(): - cutoff_radius = click.prompt( - "\nEnter the cutoff distance (Å) (Default 4 Å)", - type=float, - default=4, - show_default=False, - ) - return cutoff_radius - - def print_dict_in_json(data): print(json.dumps(data, indent=4, sort_keys=True)) -def system_analysis_intro_prompt(): +def prompt_system_analysis_intro(): echo( "\nNote: All of the .cif files must be either binary or ternary files" " or combined. Only up to 3 unique elements are allowed." + " If the shortest distance from each site is NOT calculated with option [1]," + " the program will run option [1] automatically. Also, if there is a new .cif" + " added to the folder, it will run option [1] again." ) - - -def log_conneted_points(all_labels_connections): - for label, connections in all_labels_connections.items(): - print(f"\nAtom site {label}:") - for ( - label, - dist, - coords_1, - coords_2, - ) in connections: - print(f"{label} {dist} {coords_1}, {coords_2}") - print() From 8730ef577504f30e58e013b78c9e3ab05e069319 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 10 Jun 2024 18:15:26 -0400 Subject: [PATCH 09/35] Implement logic for Cuboctahedron and anticuboctahedron --- 20240610_CN_12_14/1120297.cif | 157 +++++++++++ 20240610_CN_12_14/1124275_CN12.cif | 159 +++++++++++ 20240610_CN_12_14/1941929_1.cif | 236 +++++++++++++++++ 20240610_CN_12_14/1941929_CN14.cif | 236 +++++++++++++++++ 20240610_CN_12_14/1965503_CN12_anti.cif | 247 ++++++++++++++++++ 20240610_CN_12_14/backup/1120297.cif | 157 +++++++++++ 20240610_CN_12_14/backup/1124275.cif | 159 +++++++++++ 20240610_CN_12_14/backup/1941929.cif | 236 +++++++++++++++++ 20240610_CN_12_14/backup/1941929_1.cif | 236 +++++++++++++++++ 20240610_CN_12_14/backup/1965503.cif | 247 ++++++++++++++++++ coordination/angle.py | 13 + coordination/calculator.py | 48 ++-- coordination/count.py | 26 ++ coordination/handler.py | 2 +- coordination/polyhedron.py | 138 ++++++---- postprocess/environment/env_util.py | 5 + .../environment/environment_neighbor.py | 4 +- postprocess/polyhedron.py | 142 ---------- postprocess/system/system_util.py | 31 --- run/system.py | 3 +- test-coordination.py | 13 +- util/prompt.py | 16 +- 22 files changed, 2253 insertions(+), 258 deletions(-) create mode 100644 20240610_CN_12_14/1120297.cif create mode 100644 20240610_CN_12_14/1124275_CN12.cif create mode 100644 20240610_CN_12_14/1941929_1.cif create mode 100644 20240610_CN_12_14/1941929_CN14.cif create mode 100644 20240610_CN_12_14/1965503_CN12_anti.cif create mode 100644 20240610_CN_12_14/backup/1120297.cif create mode 100644 20240610_CN_12_14/backup/1124275.cif create mode 100644 20240610_CN_12_14/backup/1941929.cif create mode 100644 20240610_CN_12_14/backup/1941929_1.cif create mode 100644 20240610_CN_12_14/backup/1965503.cif create mode 100644 coordination/count.py delete mode 100644 postprocess/polyhedron.py diff --git a/20240610_CN_12_14/1120297.cif b/20240610_CN_12_14/1120297.cif new file mode 100644 index 0000000..d6271b3 --- /dev/null +++ b/20240610_CN_12_14/1120297.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Sm # Sm rt # 1120297 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1120297 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1120297 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Sm +_chemical_formula_sum Sm +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Sm,hR9,166 +_chemical_formula_weight 150.4 + +# Bibliographic data + +_publ_section_title 'Sm-Ru-Ge system at 1070 K' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2004 +_journal_volume 365 +_journal_page_first 168 +_journal_page_last 172 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Morozkin A.V.' +; +Moscow M.V. Lomonosov State University (MSU) +Department of Chemistry +Moscow +Russia +; +'Seropegin Y.D.' +; +Moscow M.V. Lomonosov State University (MSU) +Department of Chemistry +Moscow +Russia +; + +# Standardized crystallographic data + +_cell_length_a 3.611 +_cell_length_b 3.611 +_cell_length_c 26.22 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 296.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Sm +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sm1 Sm 6 c 0 0 0.22222 1 + Sm2 Sm 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1120297 + diff --git a/20240610_CN_12_14/1124275_CN12.cif b/20240610_CN_12_14/1124275_CN12.cif new file mode 100644 index 0000000..f42937a --- /dev/null +++ b/20240610_CN_12_14/1124275_CN12.cif @@ -0,0 +1,159 @@ +############################################################################## +# # +# La # La rt # 1124275 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1124275 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1124275 +_database_code_PDF 04-015-5944 + +# Entry summary + +_chemical_formula_structural La +_chemical_formula_sum La +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd,hP4,194 +_chemical_formula_weight 138.9 + +# Bibliographic data + +_publ_section_title +'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2008 +_journal_volume 16 +_journal_page_first 168 +_journal_page_last 178 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'De Negri S.' +; +Genoa University (UniGe) +Dipartimento di Chimica e Chimica Industriale +Genoa +Italy +; +'Solokha P.G.' +; +Lviv Ivan Franko National University +Department of Inorganic Chemistry +Lviv +Ukraine +; +'Saccone A.' +; +Genoa University (UniGe) +Dipartimento di Chimica e Chimica Industriale +Genoa +Italy +; +'Pavlyuk V.V.' +; +Lviv Ivan Franko National University +Department of Inorganic Chemistry +Lviv +Ukraine +; + +# Standardized crystallographic data + +_cell_length_a 3.769 +_cell_length_b 3.769 +_cell_length_c 12.08 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 148.6 +_cell_formula_units_Z 4 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + La +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + La2 La 2 c 0.333333 0.666667 0.25 1 + La1 La 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 6.21 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1124275 + diff --git a/20240610_CN_12_14/1941929_1.cif b/20240610_CN_12_14/1941929_1.cif new file mode 100644 index 0000000..d071ca1 --- /dev/null +++ b/20240610_CN_12_14/1941929_1.cif @@ -0,0 +1,236 @@ +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Widenmeyer M.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; +'Hansen T.C.' +; +Institut Laue-Langevin (ILL) +Grenoble +France +; +'Meissner E.' +; +Fraunhofer Society +Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) +Erlangen +Germany +; +'Niewa R.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/1941929_CN14.cif b/20240610_CN_12_14/1941929_CN14.cif new file mode 100644 index 0000000..d071ca1 --- /dev/null +++ b/20240610_CN_12_14/1941929_CN14.cif @@ -0,0 +1,236 @@ +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Widenmeyer M.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; +'Hansen T.C.' +; +Institut Laue-Langevin (ILL) +Grenoble +France +; +'Meissner E.' +; +Fraunhofer Society +Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) +Erlangen +Germany +; +'Niewa R.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/1965503_CN12_anti.cif b/20240610_CN_12_14/1965503_CN12_anti.cif new file mode 100644 index 0000000..80ceb75 --- /dev/null +++ b/20240610_CN_12_14/1965503_CN12_anti.cif @@ -0,0 +1,247 @@ +############################################################################## +# # +# Ru # Ru # 1965503 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1965503 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1965503 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Ru +_chemical_formula_sum Ru +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg,hP2,194 +_chemical_formula_weight 101.1 + +# Bibliographic data + +_publ_section_title +'Efficient overall water splitting in acid with anisotropic metal nanosheets' +_journal_coden_ASTM NCAOBW +_journal_name_full 'Nat. Commun.' +_journal_year 2021 +_journal_volume 12 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Wu D.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Song C.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Hiroi S.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Sakata O.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Ina T.' +; +Japan Synchrotron Radiation Research Institute (JASRI) +Research and Utilization Group +Sayo / Hyogo +Japan +; +'Kawaguchi S.' +; +Japan Synchrotron Radiation Research Institute (JASRI) +Research and Utilization Group +Sayo / Hyogo +Japan +; +'Kubota Y.' +; +Osaka Prefecture University (OPU) +Department of Physical Science +Sakai / Osaka +Japan +; +'Kobayashi H.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Kitagawa H.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Kusada K.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Yoshioka S.' +; +Kyushu University +Department of Applied Quantum Physics +Fukuoka / Fukuoka +Japan +; +'Yamamoto T.' +; +Kyushu University +Department of Applied Quantum Physics +Fukuoka / Fukuoka +Japan +; +'Toriyama T.' +; +Kyushu University +Ultramicroscopy Research Center (URC) +Fukuoka / Fukuoka +Japan +; +'Matsumura S.' +; +Kyushu University +Department of Applied Quantum Physics +Fukuoka / Fukuoka +Japan +; +'Chen Y.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Seo O.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Kim J.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; + +# Standardized crystallographic data + +_cell_length_a 2.7037 +_cell_length_b 2.7037 +_cell_length_c 4.2783 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 27.1 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Ru +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ru Ru 2 c 0.333333 0.666667 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 12.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, synchrotron' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1965503 + diff --git a/20240610_CN_12_14/backup/1120297.cif b/20240610_CN_12_14/backup/1120297.cif new file mode 100644 index 0000000..d6271b3 --- /dev/null +++ b/20240610_CN_12_14/backup/1120297.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Sm # Sm rt # 1120297 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1120297 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1120297 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Sm +_chemical_formula_sum Sm +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Sm,hR9,166 +_chemical_formula_weight 150.4 + +# Bibliographic data + +_publ_section_title 'Sm-Ru-Ge system at 1070 K' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2004 +_journal_volume 365 +_journal_page_first 168 +_journal_page_last 172 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Morozkin A.V.' +; +Moscow M.V. Lomonosov State University (MSU) +Department of Chemistry +Moscow +Russia +; +'Seropegin Y.D.' +; +Moscow M.V. Lomonosov State University (MSU) +Department of Chemistry +Moscow +Russia +; + +# Standardized crystallographic data + +_cell_length_a 3.611 +_cell_length_b 3.611 +_cell_length_c 26.22 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 296.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Sm +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sm1 Sm 6 c 0 0 0.22222 1 + Sm2 Sm 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1120297 + diff --git a/20240610_CN_12_14/backup/1124275.cif b/20240610_CN_12_14/backup/1124275.cif new file mode 100644 index 0000000..f42937a --- /dev/null +++ b/20240610_CN_12_14/backup/1124275.cif @@ -0,0 +1,159 @@ +############################################################################## +# # +# La # La rt # 1124275 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1124275 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1124275 +_database_code_PDF 04-015-5944 + +# Entry summary + +_chemical_formula_structural La +_chemical_formula_sum La +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd,hP4,194 +_chemical_formula_weight 138.9 + +# Bibliographic data + +_publ_section_title +'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2008 +_journal_volume 16 +_journal_page_first 168 +_journal_page_last 178 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'De Negri S.' +; +Genoa University (UniGe) +Dipartimento di Chimica e Chimica Industriale +Genoa +Italy +; +'Solokha P.G.' +; +Lviv Ivan Franko National University +Department of Inorganic Chemistry +Lviv +Ukraine +; +'Saccone A.' +; +Genoa University (UniGe) +Dipartimento di Chimica e Chimica Industriale +Genoa +Italy +; +'Pavlyuk V.V.' +; +Lviv Ivan Franko National University +Department of Inorganic Chemistry +Lviv +Ukraine +; + +# Standardized crystallographic data + +_cell_length_a 3.769 +_cell_length_b 3.769 +_cell_length_c 12.08 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 148.6 +_cell_formula_units_Z 4 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + La +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + La2 La 2 c 0.333333 0.666667 0.25 1 + La1 La 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 6.21 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1124275 + diff --git a/20240610_CN_12_14/backup/1941929.cif b/20240610_CN_12_14/backup/1941929.cif new file mode 100644 index 0000000..d071ca1 --- /dev/null +++ b/20240610_CN_12_14/backup/1941929.cif @@ -0,0 +1,236 @@ +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Widenmeyer M.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; +'Hansen T.C.' +; +Institut Laue-Langevin (ILL) +Grenoble +France +; +'Meissner E.' +; +Fraunhofer Society +Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) +Erlangen +Germany +; +'Niewa R.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/backup/1941929_1.cif b/20240610_CN_12_14/backup/1941929_1.cif new file mode 100644 index 0000000..d071ca1 --- /dev/null +++ b/20240610_CN_12_14/backup/1941929_1.cif @@ -0,0 +1,236 @@ +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Widenmeyer M.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; +'Hansen T.C.' +; +Institut Laue-Langevin (ILL) +Grenoble +France +; +'Meissner E.' +; +Fraunhofer Society +Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) +Erlangen +Germany +; +'Niewa R.' +; +Stuttgart University +Institut fur Anorganische Chemie +Stuttgart +Germany +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/backup/1965503.cif b/20240610_CN_12_14/backup/1965503.cif new file mode 100644 index 0000000..80ceb75 --- /dev/null +++ b/20240610_CN_12_14/backup/1965503.cif @@ -0,0 +1,247 @@ +############################################################################## +# # +# Ru # Ru # 1965503 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1965503 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1965503 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Ru +_chemical_formula_sum Ru +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg,hP2,194 +_chemical_formula_weight 101.1 + +# Bibliographic data + +_publ_section_title +'Efficient overall water splitting in acid with anisotropic metal nanosheets' +_journal_coden_ASTM NCAOBW +_journal_name_full 'Nat. Commun.' +_journal_year 2021 +_journal_volume 12 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Wu D.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Song C.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Hiroi S.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Sakata O.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Ina T.' +; +Japan Synchrotron Radiation Research Institute (JASRI) +Research and Utilization Group +Sayo / Hyogo +Japan +; +'Kawaguchi S.' +; +Japan Synchrotron Radiation Research Institute (JASRI) +Research and Utilization Group +Sayo / Hyogo +Japan +; +'Kubota Y.' +; +Osaka Prefecture University (OPU) +Department of Physical Science +Sakai / Osaka +Japan +; +'Kobayashi H.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Kitagawa H.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Kusada K.' +; +Kyoto University +Graduate School of Science +Kyoto / Kyoto +Japan +; +'Yoshioka S.' +; +Kyushu University +Department of Applied Quantum Physics +Fukuoka / Fukuoka +Japan +; +'Yamamoto T.' +; +Kyushu University +Department of Applied Quantum Physics +Fukuoka / Fukuoka +Japan +; +'Toriyama T.' +; +Kyushu University +Ultramicroscopy Research Center (URC) +Fukuoka / Fukuoka +Japan +; +'Matsumura S.' +; +Kyushu University +Department of Applied Quantum Physics +Fukuoka / Fukuoka +Japan +; +'Chen Y.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Seo O.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; +'Kim J.' +; +National Institute for Materials Science (NIMS) +Synchrotron X-ray Station at SPring-8 +Sayo / Hyogo +Japan +; + +# Standardized crystallographic data + +_cell_length_a 2.7037 +_cell_length_b 2.7037 +_cell_length_c 4.2783 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 27.1 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Ru +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ru Ru 2 c 0.333333 0.666667 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 12.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, synchrotron' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1965503 + diff --git a/coordination/angle.py b/coordination/angle.py index a2a17f4..2d809d3 100644 --- a/coordination/angle.py +++ b/coordination/angle.py @@ -62,3 +62,16 @@ def get_largest_angle_atom_indices_largest_to_smallest( print(f" Pair: {pair}: {np.round(angle, 3)} degrees") return indicies + + +def count_number_of_angles(angle_data, angle): + # Initialize count + count = 0 + + # Iterate through each angle in the dictionary + for value in angle_data.values(): + # Check if the current angle matches the specified angle + if value == angle: + count += 1 + + return count diff --git a/coordination/calculator.py b/coordination/calculator.py index 41567bd..ab8f74e 100644 --- a/coordination/calculator.py +++ b/coordination/calculator.py @@ -4,9 +4,9 @@ def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): methods = { "dist_by_shortest_dist": [], - "dist_by_CIF_rad_sum": [], - "dist_by_CIF_rad_refined_sum": [], - "dist_by_Pauling_rad_sum": [], + # "dist_by_CIF_rad_sum": [], + # "dist_by_CIF_rad_refined_sum": [], + # "dist_by_Pauling_rad_sum": [], } norm_dists_per_label = {} @@ -26,36 +26,36 @@ def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): for i, connection in enumerate(connection_data): connected_label = connection[0] # Get new rad sum for each ref label - CIF_rad_sum_norm_value = get_rad_sum_value( - rad_sum, "CIF_rad_sum", ref_label, connected_label - ) - CIF_rad_sum_refined_norm_value = get_rad_sum_value( - rad_sum, "CIF_rad_refined_sum", ref_label, connected_label - ) - Pauling_rad_sum_norm_value = get_rad_sum_value( - rad_sum, "Pauling_rad_sum", ref_label, connected_label - ) + # CIF_rad_sum_norm_value = get_rad_sum_value( + # rad_sum, "CIF_rad_sum", ref_label, connected_label + # ) + # CIF_rad_sum_refined_norm_value = get_rad_sum_value( + # rad_sum, "CIF_rad_refined_sum", ref_label, connected_label + # ) + # Pauling_rad_sum_norm_value = get_rad_sum_value( + # rad_sum, "Pauling_rad_sum", ref_label, connected_label + # ) pair_dist = connection[1] # Compute normalized distances norm_dist_by_shortest_dist = compute_normalized_value( pair_dist, shortest_dist ) - norm_dist_by_CIF_rad_sum = compute_normalized_value( - pair_dist, CIF_rad_sum_norm_value - ) - norm_dist_by_CIF_rad_refined_sum = compute_normalized_value( - pair_dist, CIF_rad_sum_refined_norm_value - ) - norm_dist_by_Pauling_rad_sum = compute_normalized_value( - pair_dist, Pauling_rad_sum_norm_value - ) + # norm_dist_by_CIF_rad_sum = compute_normalized_value( + # pair_dist, CIF_rad_sum_norm_value + # ) + # norm_dist_by_CIF_rad_refined_sum = compute_normalized_value( + # pair_dist, CIF_rad_sum_refined_norm_value + # ) + # norm_dist_by_Pauling_rad_sum = compute_normalized_value( + # pair_dist, Pauling_rad_sum_norm_value + # ) # Store distances distances = { "dist_by_shortest_dist": norm_dist_by_shortest_dist, - "dist_by_CIF_rad_sum": norm_dist_by_CIF_rad_sum, - "dist_by_CIF_rad_refined_sum": norm_dist_by_CIF_rad_refined_sum, - "dist_by_Pauling_rad_sum": norm_dist_by_Pauling_rad_sum, + # "dist_by_CIF_rad_sum": norm_dist_by_CIF_rad_sum, + # "dist_by_CIF_rad_refined_sum": norm_dist_by_CIF_rad_refined_sum, + # "dist_by_Pauling_rad_sum": norm_dist_by_Pauling_rad_sum, } for method, norm_distance in distances.items(): diff --git a/coordination/count.py b/coordination/count.py new file mode 100644 index 0000000..cec46ba --- /dev/null +++ b/coordination/count.py @@ -0,0 +1,26 @@ +def nth_shortest_distance_count(connections: dict, label, index: int) -> int: + # Check if label exists in connections dictionary + if label not in connections: + raise ValueError("Label not found in connections.") + + # Extract distances for the specified label + distances = [dist for _, dist, _, _ in connections[label]] + + # Convert distances to a set to remove duplicates, then convert back to a list and sort it + unique_sorted_distances = sorted(set(distances)) + + # Check if the index is within the range of available unique distances + if index >= len(unique_sorted_distances): + raise ValueError( + "Index is out of range for the number of unique distances available." + ) + + # Identify the nth shortest distance from the unique and sorted list + nth_distance = unique_sorted_distances[index] + print("Sorted unique distances:", unique_sorted_distances) + print(f"The {index + 1}-th shortest unique distance is: {nth_distance}") + + # Count occurrences of the nth shortest distance in the original list of distances + count_nth_distance = distances.count(nth_distance) + + return count_nth_distance diff --git a/coordination/handler.py b/coordination/handler.py index 557057d..4c3cd3a 100644 --- a/coordination/handler.py +++ b/coordination/handler.py @@ -6,7 +6,7 @@ from scipy.spatial import ConvexHull -def get_connected_points(file_path, cut_off_radius=5.0): +def get_connected_points(file_path, cut_off_radius): result = cif_parser_handler.get_cif_info(file_path) ( _, diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index 0c4a269..7cf63bb 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -1,12 +1,12 @@ +import os import numpy as np import matplotlib.pyplot as plt from scipy.spatial import ConvexHull from mpl_toolkits.mplot3d.art3d import Poly3DCollection from scipy.spatial import Delaunay import matplotlib.pyplot as plt -from mpl_toolkits.mplot3d import Axes3D -from matplotlib.ticker import MultipleLocator -import os +from coordination.angle import count_number_of_angles +from coordination.count import nth_shortest_distance_count def plot_polyhedrons( @@ -40,17 +40,10 @@ def plot_polyhedrons( } for label, conn_data in CN_connections.items(): - CN_structure_category = "" - # label = "Mo4A" - # label = "Ta2" - # label = "Hf" # Ni - # label = "Ni" # Ni - conn_data = CN_connections[label] CN = len(conn_data) - # if not near_180_degrees_atom_indices[label]: - # continue - + print(CN) + print(conn_data) # List of points forming the polyhedron polyhedron_points = [conn[3] for conn in conn_data] vertex_labels = [conn[0] for conn in conn_data] @@ -60,7 +53,6 @@ def plot_polyhedrons( central_atom_label = label polyhedron_points.append(central_atom_coord) vertex_labels.append(central_atom_label) - polyhedron_points_array = np.array(polyhedron_points) # Set up the plot @@ -134,14 +126,19 @@ def plot_polyhedrons( ) # Larger size for visibility ax.scatter(*large_angle_index_2_coord, color="black", s=1000) + # Distance and angle counts + angle_180_count = count_number_of_angles(angles[label], 180.0) + first_shortest_dist_count = nth_shortest_distance_count( + CN_connections, label, 0 + ) + second_shortest_dist_count = nth_shortest_distance_count( + CN_connections, label, 1 + ) + """ Type 10.1. 180, CN=10, top 4, bottom 4, 180 largest angle """ if CN == 10 and largest_angle == 180.0: - CN_structure_category = ( - "Type 10.1. top 4, bottom 4, 180 largest angle" - ) - top_box_vertices = draw_rectangular_box( ax, central_atom_coord, large_angle_index_1_coord, "blue" ) @@ -157,49 +154,84 @@ def plot_polyhedrons( count_atoms_inside_polyhedron( bottom_box_vertices, polyhedron_points_array ) - """ - Type 14.1. 180, CN=14, top 6, bottom 6 - """ - if CN == 14 and largest_angle > 178.0: - print("\nType 14.1. 180, CN=14, top 6, bottom 6") - CN_structure_category = "Type 14.1, top 6, bottom 6, 180 largest" - - top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" - ) - count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array - ) - # Draw the other box with the largest angle - - bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" - ) - count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array - ) """ Type 12.1. 180, CN=12, top 5, bottom 5 """ - if CN == 12 and largest_angle > 178.0: - print("Type 2. 180, CN=12, top 5, bottom 5") - top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" + if CN == 12: + print( + angle_180_count, + first_shortest_dist_count, + second_shortest_dist_count, ) - count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array - ) - # Draw the other box with the largest angle + if ( + angle_180_count == 3 + and first_shortest_dist_count == 6 + and second_shortest_dist_count == 6 + ): + print("CN 12 (Cuboctahedron)") - bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" - ) + elif ( + angle_180_count == 6 + and first_shortest_dist_count == 6 + and second_shortest_dist_count == 6 + ): + print("CN 12 (anticuboctahedron") + else: + print("Type 2. 180, CN=12, top 5, bottom 5") + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_1_coord, "blue" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_2_coord, "red" + ) - count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array - ) - print() + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array + ) + print() + + """ + Type 12.2. 3 180 angles, 6 1st shortest dists, 6 2nd shortest dists + """ + + if CN == 14: + if ( + angle_180_count == 7 + and first_shortest_dist_count == 8 + and second_shortest_dist_count == 6 + ): + """ + Type 14.2 rhombic dodecahedron, 8 identical shortest distances, + 7 of 180 degree angles. + Assume it has no distortion at the moment + """ + print("Type 14.2 rhombic") + + elif largest_angle > 178.0: + """ + Type 14.1. 180, CN=14, top 6, bottom 6 + """ + print("\nType 14.1. 180, CN=14, top 6, bottom 6") + + top_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_1_coord, "blue" + ) + count_atoms_inside_polyhedron( + top_box_vertices, polyhedron_points_array + ) + # Draw the other box with the largest angle + + bottom_box_vertices = draw_rectangular_box( + ax, central_atom_coord, large_angle_index_2_coord, "red" + ) + + count_atoms_inside_polyhedron( + bottom_box_vertices, polyhedron_points_array + ) if CN == 15: largest_angle_pair = near_180_degrees_atom_indices[label][0] diff --git a/postprocess/environment/env_util.py b/postprocess/environment/env_util.py index 0057059..c0ac479 100644 --- a/postprocess/environment/env_util.py +++ b/postprocess/environment/env_util.py @@ -25,6 +25,11 @@ def get_pair_distances_dict_for_binary_ternary( min_dists = get_pairs_min_distances(unique_pairs) parsed_formula = formula_parser.get_parsed_formula(formula) + if num_of_unique_elements == 1: + A = parsed_formula[0][0] + AA_min = min_dists.get(tuple(sorted([A, A])), float("inf")) + distances_dict = {"AA": AA_min} + if num_of_unique_elements == 2: A = parsed_formula[0][0] # First element symbol B = parsed_formula[1][0] # Second element symbol diff --git a/postprocess/environment/environment_neighbor.py b/postprocess/environment/environment_neighbor.py index c999825..a38d06f 100644 --- a/postprocess/environment/environment_neighbor.py +++ b/postprocess/environment/environment_neighbor.py @@ -110,6 +110,9 @@ def get_all_labels_connections( lengths, angles, ): + print(len(supercell_points)) + print(cutoff_radius) + """ Computes all pair distances per site label. """ @@ -134,7 +137,6 @@ def get_all_labels_connections( connections, ) = get_most_connected_point_per_site(site_label, dist_dict, dist_set) connected_neighbors[label] = connections - return connected_neighbors diff --git a/postprocess/polyhedron.py b/postprocess/polyhedron.py deleted file mode 100644 index 5a7c6d1..0000000 --- a/postprocess/polyhedron.py +++ /dev/null @@ -1,142 +0,0 @@ -import json -import os -import matplotlib.pyplot as plt -from mpl_toolkits.mplot3d.art3d import Poly3DCollection -from scipy.spatial import Delaunay -import numpy as np -from util import folder -import imageio.v3 as iio -import re - - -def draw_polyhedrons_from_json(json_file_path, output_folder, dpi=300): - # Load the JSON data - with open(json_file_path, "r") as json_file: - data = json.load(json_file) - - # Ensure the output folder exists - os.makedirs(output_folder, exist_ok=True) - - # Iterate over each reference label and draw polyhedrons - for ref_label, connections in data.items(): - ref_coords = set() - points = [] - for connection in connections: - ref_coords.add(tuple(connection[2])) - points.append(connection[2]) - points.append(connection[3]) - - # Remove duplicate points - unique_points = [] - for point in points: - if point not in unique_points: - unique_points.append(point) - - # Create a figure for each reference label - fig = plt.figure(figsize=(8, 6)) - ax = fig.add_subplot(111, projection="3d") - draw_polyhedron(ax, unique_points, ref_coords, ref_label) - - # Save the figure - file_path = os.path.join(output_folder, f"{ref_label}.png") - plt.savefig(file_path, dpi=dpi) - plt.close(fig) # Close the figure to free up memory - - -def draw_incremental_polyhedrons(json_file_path, output_folder, dpi=300): - # Load the JSON data - with open(json_file_path, "r") as json_file: - data = json.load(json_file) - - # Ensure the output folder exists - os.makedirs(output_folder, exist_ok=True) - - # Iterate over each reference label and draw incremental polyhedrons - for ref_label, connections in data.items(): - all_points = [] - min_x, min_y, min_z = float("inf"), float("inf"), float("inf") - max_x, max_y, max_z = ( - float("-inf"), - float("-inf"), - float("-inf"), - ) - - # Collect all points and calculate min/max coordinates for axis scaling - for connection in connections: - all_points.extend([connection[2], connection[3]]) - xs, ys, zs = zip(*all_points) - min_x, max_x = min(min_x, *xs), max(max_x, *xs) - min_y, max_y = min(min_y, *ys), max(max_y, *ys) - min_z, max_z = min(min_z, *zs), max(max_z, *zs) - - # List to store unique points and create figures after 4 points - unique_points = [] - for i, connection in enumerate(connections): - if connection[2] not in unique_points: - unique_points.append(connection[2]) - if connection[3] not in unique_points: - unique_points.append(connection[3]) - - # Only plot and save figures after at least 4 unique points - if len(unique_points) > 4: - fig = plt.figure(figsize=(8, 6)) - ax = fig.add_subplot(111, projection="3d") - - # Draw the polyhedron with the accumulated points - draw_polyhedron( - ax, - unique_points, - unique_points, - f"{ref_label} - Step {i + 1}", - ) - - # Set consistent axis limits - ax.set_xlim(min_x, max_x) - ax.set_ylim(min_y, max_y) - ax.set_zlim(min_z, max_z) - - # Save the figure - file_path = os.path.join( - output_folder, f"{ref_label}_step_{i + 1}.png" - ) - plt.savefig(file_path, dpi=dpi) - plt.close(fig) - - -def draw_polyhedron(ax, points, ref_coords, label): - """ - Draw a polyhedron using the provided points. - """ - if len(points) < 4: - # Not enough points to form a polyhedron - return - - # Convert points to numpy array and perform Delaunay triangulation - points = np.array(points) - tri = Delaunay(points) - poly3d = [[points[vertex] for vertex in face] for face in tri.simplices] - - # Create a Poly3DCollection object - poly = Poly3DCollection(poly3d, alpha=0.5, edgecolor="k") - ax.add_collection3d(poly) - - # Plot the points - xs, ys, zs = points[:, 0], points[:, 1], points[:, 2] - ax.scatter(xs, ys, zs, label=label) - - # Highlight the reference atom coordinates - for ref_coord in ref_coords: - ax.scatter(*ref_coord, color="r", s=100) # Larger red points - - # Set labels and title - ax.set_xlabel("X") - ax.set_ylabel("Y") - ax.set_zlabel("Z") - ax.set_title(f"Polyhedron for {label}") - ax.legend() - - -# Function to extract step number from filename -def get_step_number(filename): - match = re.search(r"_step_(\d+)", filename) - return int(match.group(1)) if match else None diff --git a/postprocess/system/system_util.py b/postprocess/system/system_util.py index b759a78..5f49687 100644 --- a/postprocess/system/system_util.py +++ b/postprocess/system/system_util.py @@ -370,34 +370,3 @@ def get_is_binary_ternary_combined(json_file_path): formula_parser.get_num_element(formula) for formula in unique_formulas ] return 2 in element_counts and 3 in element_counts - - -def calculate_unit_vector(center_pt, other_x, other_y): - dx = other_x - center_pt[0] - dy = other_y - center_pt[1] - dist = np.sqrt(dx**2 + dy**2) - unit_vector = None - - if dist > 0: - unit_vector = np.array([dx, dy]) / dist - else: - unit_vector = np.array([0, 0]) - - return unit_vector, dist - - -# def extract_bond_counts(structure_dict): -# bond_count_per_formula_dict = {} -# # Iterate over each key in the structure_dict (assuming each key is a compound name or ID) -# for structure in structure_dict: -# bond_data = structure_dict[structure]["bond_data"] -# formula = structure_dict[structure]["formulas"][0] - -# # Summarize the bond counts across different data entries for the same formula -# for bond_type in bond_data: -# bond_count = bond_data[bond_type]["unique_bond_count"] -# bond_count_per_formula_dict[formula][ -# bond_type -# ] += bond_count - -# return bond_count_per_formula_dict diff --git a/run/system.py b/run/system.py index 4ae710f..071ceed 100644 --- a/run/system.py +++ b/run/system.py @@ -33,15 +33,14 @@ def run_system_analysis(script_path): f"{dir_path}/output/updated_{folder_name}_site_pairs.json" ) - # is_json_found = folder.check_whether_file_exists(json_file_path) overall_start_time = time.perf_counter() - # if not is_json_found: format.preprocess_move_files_based_on_format_error(dir_path) ( global_site_pair_dict, global_element_pair_dict, log_list, ) = site.get_bond_data(file_path_list) + site.save_outputs( global_site_pair_dict, global_element_pair_dict, diff --git a/test-coordination.py b/test-coordination.py index 33fed4f..88df18e 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -19,14 +19,21 @@ # file_path = "20250604_CN_4_methods/URhIn.cif" # file_path = "20250604_CN_4_methods/457848.cif" -file_path = "20250604_CN_4_methods/251552.cif" # Hf2Ni +# file_path = "20250604_CN_4_methods/251552.cif" # Hf2Ni +# file_path = "20240610_CN_12_14/1941929_CN14.cif" + +# New set of test files +# file_path = "20240610_CN_12_14/1941929_CN14.cif" +# file_path = "20240610_CN_12_14/1965503_CN12_anti.cif" +file_path = "20240610_CN_12_14/1124275_CN12.cif" + _, formula, _, cif_id = cif_parser.get_phase_tag_formula_id_from_third_line( file_path ) all_labels_connections = cn_handler.get_connected_points( - file_path, cut_off_radius=5 + file_path, cut_off_radius=10.0 ) """ @@ -79,7 +86,7 @@ cn_angle.get_largest_angle_atom_indices_largest_to_smallest(angles) ) -# prompt.log_conneted_points(all_labels_connections) +prompt.log_conneted_points(all_labels_connections) """ Step 8. Find the coordinates """ diff --git a/util/prompt.py b/util/prompt.py index 59577bd..0e78570 100644 --- a/util/prompt.py +++ b/util/prompt.py @@ -8,7 +8,7 @@ def prompt_site_analysis_intro(): intro_prompt = textwrap.dedent( - """\ + """ === Welcome to the CIF Bond Analyzer! @@ -127,4 +127,18 @@ def prompt_system_analysis_intro(): " If the shortest distance from each site is NOT calculated with option [1]," " the program will run option [1] automatically. Also, if there is a new .cif" " added to the folder, it will run option [1] again." + " This option also processes all .cif files including nested folders." ) + + +def log_conneted_points(all_labels_connections): + for label, connections in all_labels_connections.items(): + print(f"\nAtom site {label}:") + for ( + label, + dist, + coords_1, + coords_2, + ) in connections: + print(f"{label} {dist} {coords_1}, {coords_2}") + print() From 2213730310bea35fd3fb3bc33266215ec7304276 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 11 Jun 2024 20:17:57 -0400 Subject: [PATCH 10/35] Implement nested file processing --- 20240610_CN_12_14/301467_CN12_distorted.cif | 145 ++++++++++ 20240610_CN_12_14/528296_CN12_not_easy.cif | 162 +++++++++++ 20240611_binary_test/1929933.cif | 157 ++++++++++ 20240611_binary_test/1952570.cif | 303 ++++++++++++++++++++ 20240611_binary_test/1955106.cif | 301 +++++++++++++++++++ 20240611_binary_test/1955204.cif | 140 +++++++++ 20240611_binary_test/250361.cif | 303 ++++++++++++++++++++ coordination/calculator.py | 106 +++++-- coordination/data_handler.py | 14 + coordination/polyhedron.py | 2 +- main.py | 12 +- run/coordination.py | 98 +++++++ run/site.py | 3 + run/system.py | 3 +- test-coordination.py | 7 +- test-polyhedron.py | 91 ++++++ util/folder.py | 15 +- util/formula_parser.py | 7 + 18 files changed, 1828 insertions(+), 41 deletions(-) create mode 100644 20240610_CN_12_14/301467_CN12_distorted.cif create mode 100644 20240610_CN_12_14/528296_CN12_not_easy.cif create mode 100644 20240611_binary_test/1929933.cif create mode 100644 20240611_binary_test/1952570.cif create mode 100644 20240611_binary_test/1955106.cif create mode 100644 20240611_binary_test/1955204.cif create mode 100644 20240611_binary_test/250361.cif create mode 100644 run/coordination.py create mode 100644 test-polyhedron.py diff --git a/20240610_CN_12_14/301467_CN12_distorted.cif b/20240610_CN_12_14/301467_CN12_distorted.cif new file mode 100644 index 0000000..dfd16c8 --- /dev/null +++ b/20240610_CN_12_14/301467_CN12_distorted.cif @@ -0,0 +1,145 @@ +############################################################################## +# # +# In-Nd-Rh # NdRhIn # 301467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_301467 +_audit_creation_date 2024-06-10 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 301467 +_database_code_PDF 04-001-5009 + +# Entry summary + +_chemical_formula_structural 'Nd Rh In' +_chemical_formula_sum 'In Nd Rh' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type ZrNiAl,hP9,189 +_chemical_formula_weight 362.0 + +# Bibliographic data + +_publ_section_title +'On Some Ternary Alloys of the Rare Earths Having the Fe~2~P-Type Structure' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1974 +_journal_volume 410 +_journal_page_first 219 +_journal_page_last 224 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Ferro R.' +; +Genoa University (UniGe) +Istituto di Chimica Generale e Inorganica +Genoa +Italy +; +'Marazza R.' +; +Genoa University (UniGe) +Istituto di Chimica Generale e Inorganica +Genoa +Italy +; +'Rambaldi G.' +; +Genoa University (UniGe) +Istituto di Chimica Generale e Inorganica +Genoa +Italy +; + +# Standardized crystallographic data + +_cell_length_a 7.534 +_cell_length_b 7.534 +_cell_length_c 4.028 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 198 +_cell_formula_units_Z 3 +_space_group_IT_number 189 +_space_group_name_H-M_alt 'P -6 2 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x, -x+y, -z' + 5 '-x, -x+y, z' + 6 '-y, x-y, -z' + 7 '-y, x-y, z' + 8 'x, y, -z' + 9 'x-y, -y, -z' + 10 'x-y, -y, z' + 11 'y, x, -z' + 12 'y, x, z' +loop_ + _atom_type_symbol + In + Nd + Rh +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 g 0.245 0 0.5 1 + Nd Nd 3 f 0.585 0 0 1 + Rh1 Rh 2 d 0.333333 0.666667 0.5 1 + Rh2 Rh 1 a 0 0 0 1 + + +_exptl_crystal_colour gray +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka, Fe Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 301467 + diff --git a/20240610_CN_12_14/528296_CN12_not_easy.cif b/20240610_CN_12_14/528296_CN12_not_easy.cif new file mode 100644 index 0000000..53b17b6 --- /dev/null +++ b/20240610_CN_12_14/528296_CN12_not_easy.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Fe-Gd # GdFe3 # 528296 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528296 +_audit_creation_date 2024-06-10 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528296 +_database_code_PDF 04-004-3477 + +# Entry summary + +_chemical_formula_structural 'Gd Fe~3~' +_chemical_formula_sum 'Fe3 Gd' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 324.8 + +# Bibliographic data + +_publ_section_title +'The structures of YNi~3~, YCo~3~, ThFe~3~ and GdFe~3~' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 1019 +_journal_page_last 1024 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'Smith J.F.' +; +Iowa State University of Science and Technology (ISU) +Institute for Atomic Research +Ames +U.S.A. Iowa +; +'Hansen D.A.' +; +Iowa State University of Science and Technology (ISU) +Institute for Atomic Research +Ames +U.S.A. Iowa +; + +# Standardized crystallographic data + +_cell_length_a 5.148 +_cell_length_b 5.148 +_cell_length_c 24.62 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 565.06 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Fe + Gd +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe3 Fe 18 h 0.487 0.513 0.082 1 + Gd2 Gd 6 c 0 0 0.142 1 + Fe2 Fe 6 c 0 0 0.334 1 + Fe1 Fe 3 b 0 0 0.5 1 + Gd1 Gd 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used 58 +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns 58 +_refine_ls_R_factor_gt 0.104 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528296 + diff --git a/20240611_binary_test/1929933.cif b/20240611_binary_test/1929933.cif new file mode 100644 index 0000000..267f694 --- /dev/null +++ b/20240611_binary_test/1929933.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1929933 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1929933 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1929933 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Low temperature properties of some RIn~3~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2009 +_journal_volume 472 +_journal_page_first 24 +_journal_page_last 29 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5658 +_cell_length_b 4.5658 +_cell_length_c 4.5658 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.2 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1929933 + diff --git a/20240611_binary_test/1952570.cif b/20240611_binary_test/1952570.cif new file mode 100644 index 0000000..4f17d87 --- /dev/null +++ b/20240611_binary_test/1952570.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1952570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1952570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1952570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2017 +_journal_volume 439 +_journal_page_first 269 +_journal_page_last 276 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1952570 + diff --git a/20240611_binary_test/1955106.cif b/20240611_binary_test/1955106.cif new file mode 100644 index 0000000..8aceebf --- /dev/null +++ b/20240611_binary_test/1955106.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1955106 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955106 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955106 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic phase transition in Ti-doped ErCo~2~ alloys' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2008 +_journal_volume 464 +_journal_page_first 51 +_journal_page_last 57 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955106 + diff --git a/20240611_binary_test/1955204.cif b/20240611_binary_test/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/20240611_binary_test/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/20240611_binary_test/250361.cif b/20240611_binary_test/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/20240611_binary_test/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/coordination/calculator.py b/coordination/calculator.py index ab8f74e..42684d8 100644 --- a/coordination/calculator.py +++ b/coordination/calculator.py @@ -1,12 +1,12 @@ from preprocess.cif_parser import get_atom_type -def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): +def compute_normalized_dists_with_methods(rad_sum, all_labels_connections): methods = { "dist_by_shortest_dist": [], - # "dist_by_CIF_rad_sum": [], - # "dist_by_CIF_rad_refined_sum": [], - # "dist_by_Pauling_rad_sum": [], + "dist_by_CIF_rad_sum": [], + "dist_by_CIF_rad_refined_sum": [], + "dist_by_Pauling_rad_sum": [], } norm_dists_per_label = {} @@ -26,36 +26,92 @@ def compute_normalized_dists_in_connections(rad_sum, all_labels_connections): for i, connection in enumerate(connection_data): connected_label = connection[0] # Get new rad sum for each ref label - # CIF_rad_sum_norm_value = get_rad_sum_value( - # rad_sum, "CIF_rad_sum", ref_label, connected_label - # ) - # CIF_rad_sum_refined_norm_value = get_rad_sum_value( - # rad_sum, "CIF_rad_refined_sum", ref_label, connected_label - # ) - # Pauling_rad_sum_norm_value = get_rad_sum_value( - # rad_sum, "Pauling_rad_sum", ref_label, connected_label - # ) + CIF_rad_sum_norm_value = get_rad_sum_value( + rad_sum, "CIF_rad_sum", ref_label, connected_label + ) + CIF_rad_sum_refined_norm_value = get_rad_sum_value( + rad_sum, "CIF_rad_refined_sum", ref_label, connected_label + ) + Pauling_rad_sum_norm_value = get_rad_sum_value( + rad_sum, "Pauling_rad_sum", ref_label, connected_label + ) + pair_dist = connection[1] + # Compute normalized distances + norm_dist_by_shortest_dist = compute_normalized_value( + pair_dist, shortest_dist + ) + norm_dist_by_CIF_rad_sum = compute_normalized_value( + pair_dist, CIF_rad_sum_norm_value + ) + norm_dist_by_CIF_rad_refined_sum = compute_normalized_value( + pair_dist, CIF_rad_sum_refined_norm_value + ) + norm_dist_by_Pauling_rad_sum = compute_normalized_value( + pair_dist, Pauling_rad_sum_norm_value + ) + + # Store distances + distances = { + "dist_by_shortest_dist": norm_dist_by_shortest_dist, + "dist_by_CIF_rad_sum": norm_dist_by_CIF_rad_sum, + "dist_by_CIF_rad_refined_sum": norm_dist_by_CIF_rad_refined_sum, + "dist_by_Pauling_rad_sum": norm_dist_by_Pauling_rad_sum, + } + + for method, norm_distance in distances.items(): + norm_dists_per_label[ref_label][method].append(norm_distance) + + # Calculate and update max gaps + if previous_values[method] is not None: + current_gap = round( + abs(norm_distance - previous_values[method]), 3 + ) + if ( + current_gap + > max_gaps_per_label[ref_label][method]["max_gap"] + ): + max_gaps_per_label[ref_label][method][ + "max_gap" + ] = current_gap + max_gaps_per_label[ref_label][method]["CN"] = i + + previous_values[method] = norm_distance + + return max_gaps_per_label + + +def compute_normalized_dists(rad_sum, all_labels_connections): + methods = { + "dist_by_shortest_dist": [], + } + + norm_dists_per_label = {} + max_gaps_per_label = {} + + for ref_label, connection_data in all_labels_connections.items(): + # Initialize each label + norm_dists_per_label[ref_label] = {key: [] for key in methods} + max_gaps_per_label[ref_label] = { + method: {"max_gap": 0, "CN": -1} for method in methods + } + # Limit to 20 connection data points + connection_data = connection_data[:20] + shortest_dist = connection_data[0][1] + previous_values = {method: None for method in methods} + + for i, connection in enumerate(connection_data): + connected_label = connection[0] + # Get new rad sum for each ref label + pair_dist = connection[1] # Compute normalized distances norm_dist_by_shortest_dist = compute_normalized_value( pair_dist, shortest_dist ) - # norm_dist_by_CIF_rad_sum = compute_normalized_value( - # pair_dist, CIF_rad_sum_norm_value - # ) - # norm_dist_by_CIF_rad_refined_sum = compute_normalized_value( - # pair_dist, CIF_rad_sum_refined_norm_value - # ) - # norm_dist_by_Pauling_rad_sum = compute_normalized_value( - # pair_dist, Pauling_rad_sum_norm_value - # ) # Store distances distances = { "dist_by_shortest_dist": norm_dist_by_shortest_dist, - # "dist_by_CIF_rad_sum": norm_dist_by_CIF_rad_sum, - # "dist_by_CIF_rad_refined_sum": norm_dist_by_CIF_rad_refined_sum, - # "dist_by_Pauling_rad_sum": norm_dist_by_Pauling_rad_sum, } for method, norm_distance in distances.items(): diff --git a/coordination/data_handler.py b/coordination/data_handler.py index e91ea27..27227ef 100644 --- a/coordination/data_handler.py +++ b/coordination/data_handler.py @@ -4,6 +4,20 @@ from postprocess.environment import env_util from collections import Counter from scipy.spatial import ConvexHull +from util.formula_parser import get_unique_elements + + +def check_element_exist_in_rad_data(formula): + """ + Check if all unique elements from a given formula exist in the radii data dictionary. + """ + unique_elements = get_unique_elements(formula) + radii_data = ( + data.get_radii_data() + ) # Call the function to get the radii data dictionary + + # Check if all elements are in the radii data dictionary keys + return all(element in radii_data for element in unique_elements) def compute_rad_sum(formula, shortest_dists_per_pair): diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index 7cf63bb..a7d3188 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -169,7 +169,7 @@ def plot_polyhedrons( and first_shortest_dist_count == 6 and second_shortest_dist_count == 6 ): - print("CN 12 (Cuboctahedron)") + print("CN 12 (Cuboctahedron") elif ( angle_180_count == 6 diff --git a/main.py b/main.py index 1f99616..b0b83bf 100644 --- a/main.py +++ b/main.py @@ -30,12 +30,14 @@ def main(): for key, value in options.items(): print(f"[{key}] {value}") - choice = input(f"Enter your choice (1-{len(options)}): ") + # choice = input(f"Enter your choice (1-{len(options)}): ") - if choice == "1": - site.run_site_analysis(script_path) - elif choice == "2": - system.run_system_analysis(script_path) + # if choice == "1": + # site.run_site_analysis(script_path) + # elif choice == "2": + # system.run_system_analysis(script_path) + + system.run_system_analysis(script_path) if __name__ == "__main__": diff --git a/run/coordination.py b/run/coordination.py new file mode 100644 index 0000000..1822ca1 --- /dev/null +++ b/run/coordination.py @@ -0,0 +1,98 @@ +import os +import time +import numpy as np +from coordination import handler as cn_handler +from coordination import calculator as cn_calculator +from coordination import polyhedron as cn_polyhedron +from coordination import structure as cn_structure +from coordination import angle as cn_angle +from coordination import geometry_handler as cn_geom_handler +from coordination import data_handler +from util import prompt, formula_parser, folder +from preprocess import cif_parser +from postprocess.environment import env_util +from preprocess import format +from filter import occupancy + + +def run_coordination(file_path_list): + for file_path in file_path_list: + ( + _, + formula, + _, + _, + ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) + + all_labels_connections = cn_handler.get_connected_points( + file_path, cut_off_radius=10.0 + ) + + """ + Step 1. Get connection dict data for URhIn with cutoff distance of 10 + """ + shortest_dists_per_pair = ( + env_util.get_pair_distances_dict_for_binary_ternary( + all_labels_connections, formula + ) + ) + + """ + Step 2. Get 4 radius sum types + """ + + block = cif_parser.get_cif_block(file_path) + + cif_loop_values = cif_parser.get_loop_values( + block, cif_parser.get_loop_tags() + ) + # Get atomic site mixing info -> String + + # Check 1. only binary and ternary are possible + num_of_elements = formula_parser.get_num_element(formula) + + # Check 1. For CIF and Pauling, check that the elements exist + rad_sum = data_handler.compute_rad_sum( + formula, shortest_dists_per_pair + ) + is_rad_data_available = data_handler.check_element_exist_in_rad_data( + formula + ) + + # Check 2. Atomic mixing is 4, full occupacny + atom_site_mixing_file_type = occupancy.get_atom_site_mixing_info( + cif_loop_values + ) + max_gaps_per_label = None + """ + Step 3. Find coordination number with 4 method + """ + if ( + atom_site_mixing_file_type == "4" + and is_rad_data_available + and num_of_elements == 3 + or num_of_elements == 2 + ): + max_gaps_per_label = ( + cn_calculator.compute_normalized_dists_with_methods( + rad_sum, all_labels_connections + ) + ) + else: + max_gaps_per_label = cn_calculator.compute_normalized_dists( + rad_sum, all_labels_connections + ) + """ + Step 4. Find the best polyhedron from each label + """ + best_polyhedrons = cn_geom_handler.find_best_polyhedron( + max_gaps_per_label, all_labels_connections + ) + + prompt.print_dict_in_json(best_polyhedrons) + """ + Step 5. Filter connected points based on CN + """ + CN_connections = cn_geom_handler.get_CN_connections( + best_polyhedrons, all_labels_connections + ) diff --git a/run/site.py b/run/site.py index 66d948b..f097abb 100644 --- a/run/site.py +++ b/run/site.py @@ -7,6 +7,7 @@ from postprocess import bond, bond_missing, excel, histogram, writer from util import folder, prompt from filter import occupancy +from run import coordination def run_site_analysis( @@ -63,6 +64,8 @@ def run_site_analysis( log_list, overall_start_time, ) + # Run CN coordination + coordination.run_coordination(file_path_list) def get_bond_data(file_path_list): diff --git a/run/system.py b/run/system.py index 071ceed..b049efe 100644 --- a/run/system.py +++ b/run/system.py @@ -22,8 +22,10 @@ def run_system_analysis(script_path): dir_paths = folder.choose_binary_ternary_dir(script_path) for idx, dir_path in enumerate(dir_paths, start=1): + format.preprocess_move_files_based_on_format_error(dir_path) prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) file_path_list = folder.get_file_path_list(dir_path) + folder_name = os.path.basename(dir_path) json_file_path = os.path.join( @@ -34,7 +36,6 @@ def run_system_analysis(script_path): ) overall_start_time = time.perf_counter() - format.preprocess_move_files_based_on_format_error(dir_path) ( global_site_pair_dict, global_element_pair_dict, diff --git a/test-coordination.py b/test-coordination.py index 88df18e..861ead6 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -25,8 +25,9 @@ # New set of test files # file_path = "20240610_CN_12_14/1941929_CN14.cif" # file_path = "20240610_CN_12_14/1965503_CN12_anti.cif" -file_path = "20240610_CN_12_14/1124275_CN12.cif" - +# file_path = "20240610_CN_12_14/1124275_CN12.cif" +# file_path = "20240610_CN_12_14/301467_CN12_distorted.cif" +file_path = "20240610_CN_12_14/528296_CN12_not_easy.cif" _, formula, _, cif_id = cif_parser.get_phase_tag_formula_id_from_third_line( file_path @@ -54,7 +55,7 @@ """ Step 3. Find coordination number with 4 method # """ -max_gaps_per_label = cn_calculator.compute_normalized_dists_in_connections( +max_gaps_per_label = cn_calculator.compute_normalized_dists( rad_sum, all_labels_connections ) diff --git a/test-polyhedron.py b/test-polyhedron.py new file mode 100644 index 0000000..1784494 --- /dev/null +++ b/test-polyhedron.py @@ -0,0 +1,91 @@ +import pyvista as pv +import numpy as np +from scipy.spatial import ConvexHull +from scipy.spatial import Delaunay + +points = np.array( + [ + [0.0, 0.0, 3.881], + [0.0, 0.0, 0.0], + [3.738, 2.158, 1.94], + [3.738, -2.158, 1.94], + [4.43, 0.0, 0.0], + [4.43, 0.0, 3.881], + [-0.936, 1.622, 1.94], + [-0.936, -1.622, 1.94], + [1.523, 2.638, 0.0], + [1.523, -2.638, 0.0], + [1.523, -2.638, 3.881], + [1.523, 2.638, 3.881], + [1.873, 0.0, -1.94], + [1.873, 0.0, 5.821], + [1.873, 0.0, 1.94], + ] +) + +vertex_labels = [ + "Rh2", + "Rh2", + "Rh1", + "Rh1", + "U1", + "U1", + "In1", + "In1", + "U1", + "U1", + "U1", + "U1", + "In1", + "In1", + "In1", +] + +plotter = pv.Plotter() + +central_atom_index = np.argmin(np.linalg.norm(points, axis=1)) +central_atom = points[central_atom_index] + +for point, label in zip(points, vertex_labels): + radius = ( + 0.6 if np.array_equal(point, central_atom) else 0.4 + ) # Central atom larger + sphere = pv.Sphere(radius=radius, center=point) + plotter.add_mesh(sphere, color="#D3D3D3") # Light grey color + + +delaunay = Delaunay(points) +hull = ConvexHull(points) + +edges = set() +for simplex in delaunay.simplices: + for i in range(4): + for j in range(i + 1, 4): + edge = tuple(sorted([simplex[i], simplex[j]])) + edges.add(edge) + +hull_edges = set() +for simplex in hull.simplices: + for i in range(len(simplex)): + for j in range(i + 1, len(simplex)): + hull_edge = tuple(sorted([simplex[i], simplex[j]])) + hull_edges.add(hull_edge) + +for edge in edges: + if edge in hull_edges: + start, end = points[edge[0]], points[edge[1]] + cylinder = pv.Cylinder( + center=(start + end) / 2, + direction=end - start, + radius=0.05, + height=np.linalg.norm(end - start), + ) + plotter.add_mesh(cylinder, color="grey") + +faces = [] +for simplex in hull.simplices: + faces.append([3] + list(simplex)) +poly_data = pv.PolyData(points, faces) + +plotter.add_mesh(poly_data, color="aqua", opacity=0.5, show_edges=True) +plotter.show() diff --git a/util/folder.py b/util/folder.py index 0a08be2..fbcb9bc 100644 --- a/util/folder.py +++ b/util/folder.py @@ -96,7 +96,8 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): return None # Print available directories print( - "\nAvailable folders containing 2 or 3 unique elements across all CIF files:" + "\nAvailable folders containing 2 or 3 unique elements including .cif files" + " in nested folders:" ) for index, (folder_name, unique_elements, file_count) in enumerate( unique_element_count_per_dir, start=1 @@ -127,7 +128,8 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): print(f"Selected: {selected_dir}") else: print( - f"Invalid choice: {choice}. Please choose a number between 1 and {len(unique_element_count_per_dir)}." + f"Invalid choice: {choice}. Please choose a number between" + "1 and {len(unique_element_count_per_dir)}." ) else: # Automatically process all directories sequentially if the user accepts the default @@ -187,18 +189,19 @@ def save_to_csv_directory(folder_info, df, base_filename): print(csv_filename, "saved") -def get_cif_file_count_from_directory(directory): +def get_cif_file_count_from_directory(directory, ext="*.cif"): """ Counts .cif files in a given directory. """ - return len(glob.glob(join(directory, "*.cif"))) + return len(glob.glob(os.path.join(directory, "**", ext), recursive=True)) def get_file_path_list(directory, ext="*.cif"): """ - Lists all files in the chosen folder + Lists all .cif files in the chosen folder and subfolders. """ - return glob.glob(os.path.join(directory, ext)) + # The recursive parameter allows searching through all subdirectories + return glob.glob(os.path.join(directory, "**", ext), recursive=True) def remove_directories(directory_list): diff --git a/util/formula_parser.py b/util/formula_parser.py index 8f603e8..e049b85 100644 --- a/util/formula_parser.py +++ b/util/formula_parser.py @@ -33,6 +33,13 @@ def get_normalized_formula(formula): return normalized_formula_str +def get_unique_elements(formula: str) -> list[str]: + "Return a set of elements parsed from a formula." + elements = get_parsed_formula(formula) + unique_elements = [element for element, _ in elements] + return unique_elements + + def get_num_element(formula): """ Returns the number of elements. From 85021dd238571db83f1fd72ff6f4b74acb2861ab Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 12 Jun 2024 22:39:42 -0400 Subject: [PATCH 11/35] Fix the binary problem --- .../1644635.cif | 154 +++++++++ .../1644636.cif | 156 +++++++++ .../1955204.cif | 0 .../250361.cif | 0 .../1300872_bi.cif | 129 ++++++++ .../1955204.cif | 133 ++++---- .../250361.cif | 38 +-- 20240611_binary_test/1952570.cif | 303 ------------------ coordination/calculator.py | 3 - coordination/optimize.py | 96 +++--- postprocess/system/figure/binary.py | 52 +-- postprocess/system/figure/color.py | 4 +- postprocess/system/figure/hexagon.py | 22 +- postprocess/system/system_figure.py | 64 ++-- run/system.py | 6 +- 15 files changed, 663 insertions(+), 497 deletions(-) create mode 100644 20240611_binary_2_unique_elements copy/1644635.cif create mode 100644 20240611_binary_2_unique_elements copy/1644636.cif rename {20240611_binary_test => 20240611_binary_2_unique_elements copy}/1955204.cif (100%) rename {20240611_binary_test => 20240611_binary_2_unique_elements copy}/250361.cif (100%) create mode 100644 20240611_binary_3_unique_elements/1300872_bi.cif rename 20240611_binary_test/1929933.cif => 20240611_binary_3_unique_elements/1955204.cif (59%) rename 20240611_binary_test/1955106.cif => 20240611_binary_3_unique_elements/250361.cif (90%) delete mode 100644 20240611_binary_test/1952570.cif diff --git a/20240611_binary_2_unique_elements copy/1644635.cif b/20240611_binary_2_unique_elements copy/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/20240611_binary_2_unique_elements copy/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/20240611_binary_2_unique_elements copy/1644636.cif b/20240611_binary_2_unique_elements copy/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/20240611_binary_2_unique_elements copy/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/20240611_binary_test/1955204.cif b/20240611_binary_2_unique_elements copy/1955204.cif similarity index 100% rename from 20240611_binary_test/1955204.cif rename to 20240611_binary_2_unique_elements copy/1955204.cif diff --git a/20240611_binary_test/250361.cif b/20240611_binary_2_unique_elements copy/250361.cif similarity index 100% rename from 20240611_binary_test/250361.cif rename to 20240611_binary_2_unique_elements copy/250361.cif diff --git a/20240611_binary_3_unique_elements/1300872_bi.cif b/20240611_binary_3_unique_elements/1300872_bi.cif new file mode 100644 index 0000000..f273091 --- /dev/null +++ b/20240611_binary_3_unique_elements/1300872_bi.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/20240611_binary_test/1929933.cif b/20240611_binary_3_unique_elements/1955204.cif similarity index 59% rename from 20240611_binary_test/1929933.cif rename to 20240611_binary_3_unique_elements/1955204.cif index 267f694..446180b 100644 --- a/20240611_binary_test/1929933.cif +++ b/20240611_binary_3_unique_elements/1955204.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Er-In # ErIn3 # 1929933 # +# Co-Er # Er2Co17 hex # 1955204 # # # ############################################################################## # # @@ -18,34 +18,34 @@ # # ############################################################################## -data_1929933 +data_1955204 _audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1929933 +#_database_code_PCD 1955204 _database_code_PDF ? # Entry summary -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 # Bibliographic data _publ_section_title -'Low temperature properties of some RIn~3~ compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2009 -_journal_volume 472 -_journal_page_first 24 -_journal_page_last 29 +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 _journal_language English loop_ _publ_author_name @@ -56,70 +56,49 @@ loop_ # Standardized crystallographic data -_cell_length_a 4.5658 -_cell_length_b 4.5658 -_cell_length_c 4.5658 +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.2 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + loop_ _atom_type_symbol - In + Co Er loop_ _atom_site_label @@ -130,18 +109,22 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.93 +_exptl_crystal_density_diffrn 9.10 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_radiation X-rays _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -153,5 +136,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1929933 +# End of data set 1955204 diff --git a/20240611_binary_test/1955106.cif b/20240611_binary_3_unique_elements/250361.cif similarity index 90% rename from 20240611_binary_test/1955106.cif rename to 20240611_binary_3_unique_elements/250361.cif index 8aceebf..1a5bd42 100644 --- a/20240611_binary_test/1955106.cif +++ b/20240611_binary_3_unique_elements/250361.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er # ErCo2 rt # 1955106 # +# Co-Er # ErCo2 rt # 250361 # # # ############################################################################## # # @@ -18,14 +18,14 @@ # # ############################################################################## -data_1955106 +data_250361 _audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1955106 -_database_code_PDF ? +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 # Entry summary @@ -39,13 +39,15 @@ _chemical_formula_weight 285.1 # Bibliographic data _publ_section_title -'Magnetic phase transition in Ti-doped ErCo~2~ alloys' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2008 -_journal_volume 464 -_journal_page_first 51 -_journal_page_last 57 +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 _journal_language English loop_ _publ_author_name @@ -56,13 +58,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 364 +_cell_volume 366.08 _cell_formula_units_Z 8 _space_group_IT_number 227 _space_group_name_H-M_alt 'F d -3 m (origin choice 2)' @@ -280,9 +282,9 @@ loop_ _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 +_exptl_crystal_density_diffrn 10.35 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device ? @@ -297,5 +299,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1955106 +# End of data set 250361 diff --git a/20240611_binary_test/1952570.cif b/20240611_binary_test/1952570.cif deleted file mode 100644 index 4f17d87..0000000 --- a/20240611_binary_test/1952570.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1952570 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1952570 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1952570 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2017 -_journal_volume 439 -_journal_page_first 269 -_journal_page_last 276 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1952570 - diff --git a/coordination/calculator.py b/coordination/calculator.py index 42684d8..5abe97a 100644 --- a/coordination/calculator.py +++ b/coordination/calculator.py @@ -100,9 +100,6 @@ def compute_normalized_dists(rad_sum, all_labels_connections): previous_values = {method: None for method in methods} for i, connection in enumerate(connection_data): - connected_label = connection[0] - # Get new rad sum for each ref label - pair_dist = connection[1] # Compute normalized distances norm_dist_by_shortest_dist = compute_normalized_value( diff --git a/coordination/optimize.py b/coordination/optimize.py index fe62d65..f37e584 100644 --- a/coordination/optimize.py +++ b/coordination/optimize.py @@ -25,67 +25,25 @@ def objective_binary(params, A_CIF_rad, B_CIF_rad): return A_CIF_rad_diff_percent_squared + B_CIF_rad_diff_percent_squared -def objective_ternary(params, R_CIF_rad, M_CIF_rad, X_CIF_rad): - """ - Calculates the objective value for ternary systems by computing the sum of squared percent differences - between original and refined CIF radii for three atoms. - """ - R_CIF_rad_refined, M_CIF_rad_refined, X_CIF_rad_refined = params - - # Calculate differences between original and refined radii - R_CIF_rad_diff = R_CIF_rad - R_CIF_rad_refined - M_CIF_rad_diff = M_CIF_rad - M_CIF_rad_refined - X_CIF_rad_diff = X_CIF_rad - X_CIF_rad_refined - - # Calculate percent differences - R_CIF_rad_diff_percent = R_CIF_rad_diff / R_CIF_rad - M_CIF_rad_diff_percent = M_CIF_rad_diff / M_CIF_rad - X_CIF_rad_diff_percent = X_CIF_rad_diff / X_CIF_rad - - # Square the percent differences - R_CIF_rad_diff_percent_squared = R_CIF_rad_diff_percent**2 - M_CIF_rad_diff_percent_squared = M_CIF_rad_diff_percent**2 - X_CIF_rad_diff_percent_squared = X_CIF_rad_diff_percent**2 - - # Return the sum of squared percent differences - return ( - R_CIF_rad_diff_percent_squared - + M_CIF_rad_diff_percent_squared - + X_CIF_rad_diff_percent_squared - ) - - def constraint_binary_1(params, shortest_AA): + # Ensures the sum of the diameters of atom A meets a specific shortest distance. A_CIF_rad_refined, B_CIF_rad_refined = params return shortest_AA - (2 * A_CIF_rad_refined) def constraint_binary_2(params, shortest_BB): + # Constraint 2: Similar to constraint 1, but for atom B. A_CIF_rad_refined, B_CIF_rad_refined = params return shortest_BB - (2 * B_CIF_rad_refined) def constraint_binary_3(params, shortest_AB): + # Constraint 3: Ensures the sum of the radii of atom A and B meets + # a specific shortest distance between A and B. A_CIF_rad_refined, B_CIF_rad_refined = params return shortest_AB - (A_CIF_rad_refined + B_CIF_rad_refined) -def constraint_ternary(params, shortest_distance, labels): - # Assuming labels will be something like "RR", "MX", etc. - multipliers = { - "RR": (2, 0, 0), - "MM": (0, 2, 0), - "XX": (0, 0, 2), - "RM": (1, 1, 0), - "MX": (0, 1, 1), - "RX": (1, 0, 1), - } - - multiplier = multipliers[labels] - sum_refined = sum(m * p for m, p in zip(multiplier, params)) - return shortest_distance - sum_refined - - def optimize_CIF_rad_binary( A_CIF_rad, B_CIF_rad, shortest_distances_pair, return_obj_value=False ): @@ -160,6 +118,52 @@ def optimize_CIF_rad_binary( return result.x +def objective_ternary(params, R_CIF_rad, M_CIF_rad, X_CIF_rad): + """ + Calculates the objective value for ternary systems by computing the sum of squared percent differences + between original and refined CIF radii for three atoms. + """ + R_CIF_rad_refined, M_CIF_rad_refined, X_CIF_rad_refined = params + + # Calculate differences between original and refined radii + R_CIF_rad_diff = R_CIF_rad - R_CIF_rad_refined + M_CIF_rad_diff = M_CIF_rad - M_CIF_rad_refined + X_CIF_rad_diff = X_CIF_rad - X_CIF_rad_refined + + # Calculate percent differences + R_CIF_rad_diff_percent = R_CIF_rad_diff / R_CIF_rad + M_CIF_rad_diff_percent = M_CIF_rad_diff / M_CIF_rad + X_CIF_rad_diff_percent = X_CIF_rad_diff / X_CIF_rad + + # Square the percent differences + R_CIF_rad_diff_percent_squared = R_CIF_rad_diff_percent**2 + M_CIF_rad_diff_percent_squared = M_CIF_rad_diff_percent**2 + X_CIF_rad_diff_percent_squared = X_CIF_rad_diff_percent**2 + + # Return the sum of squared percent differences + return ( + R_CIF_rad_diff_percent_squared + + M_CIF_rad_diff_percent_squared + + X_CIF_rad_diff_percent_squared + ) + + +def constraint_ternary(params, shortest_distance, labels): + # Assuming labels will be something like "RR", "MX", etc. + multipliers = { + "RR": (2, 0, 0), + "MM": (0, 2, 0), + "XX": (0, 0, 2), + "RM": (1, 1, 0), + "MX": (0, 1, 1), + "RX": (1, 0, 1), + } + + multiplier = multipliers[labels] + sum_refined = sum(m * p for m, p in zip(multiplier, params)) + return shortest_distance - sum_refined + + def optimize_CIF_rad_ternary( R_CIF_rad, M_CIF_rad, diff --git a/postprocess/system/figure/binary.py b/postprocess/system/figure/binary.py index ebc282a..a337909 100644 --- a/postprocess/system/figure/binary.py +++ b/postprocess/system/figure/binary.py @@ -6,27 +6,43 @@ def draw_horizontal_lines_with_multiple_marks( - formula, - bond_fractions_per_formula, - structures, + formula, bond_fractions_per_formula, structures, is_pure_binary ): # Draw the horizontal line plt.plot([0, 1], [0, 0], "k-", lw=2) - # Process each formula - for i, structure in enumerate(structures): - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula - ) - A_label, _ = parsed_normalized_formula[0] - B_label, B_norm_index = parsed_normalized_formula[1] - marker_position = float(B_norm_index) - center_pt = [marker_position, 0] - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - True, - False, - ) + + if is_pure_binary: + for i, _ in enumerate(structures): + parsed_normalized_formula = formula_parser.get_parsed_norm_formula( + formula + ) + + A_label, _ = parsed_normalized_formula[0] + B_label, B_norm_index = parsed_normalized_formula[1] + marker_position = float(B_norm_index) + center_pt = [marker_position, 0] + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions_per_formula[i], + is_pure_binary, + False, + ) + else: + for i, _ in enumerate(structures): + parsed_normalized_formula = formula_parser.get_parsed_norm_formula( + formula + ) + + A_label, _ = parsed_normalized_formula[0] + B_label, B_norm_index = parsed_normalized_formula[1] + marker_position = float(B_norm_index) + center_pt = [marker_position, 0] + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions_per_formula[i], + is_pure_binary, + False, + ) # Add labels for the first and last element plt.text( diff --git a/postprocess/system/figure/color.py b/postprocess/system/figure/color.py index 0afa32d..96bbba5 100644 --- a/postprocess/system/figure/color.py +++ b/postprocess/system/figure/color.py @@ -1,5 +1,5 @@ -def get_hexagon_vertex_colors(is_binary): - if is_binary: +def get_hexagon_vertex_colors(is_pure_binary): + if is_pure_binary: return ["blue", "cyan", "green"] else: return ["blue", "cyan", "green", "yellow", "red", "magenta"] diff --git a/postprocess/system/figure/hexagon.py b/postprocess/system/figure/hexagon.py index 598708e..6bf3124 100644 --- a/postprocess/system/figure/hexagon.py +++ b/postprocess/system/figure/hexagon.py @@ -18,7 +18,7 @@ def get_hexagon_points(center, size): def draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions, - is_binary, + is_pure_binary, is_for_individual_hexagon, radius=0.05, hex_inner_color="#D3D3D3", @@ -28,7 +28,7 @@ def draw_single_hexagon_and_lines_per_center_point( color_line_width=2.5, ): # Get colors - colors = color.get_hexagon_vertex_colors(False) + colors = color.get_hexagon_vertex_colors(is_pure_binary) # Get hexagon poitns x_hex_pts, y_hex_pts = hexagon.get_hexagon_points(center_pt, radius) @@ -58,7 +58,7 @@ def draw_single_hexagon_and_lines_per_center_point( y_hex_pts, center_pt, bond_fractions, - is_binary, + is_pure_binary, colors, color_line_width, black_line_width, @@ -87,21 +87,21 @@ def draw_colored_and_black_lines( y_hex_pts, center_pt, bond_fractions, - is_binary, + is_pure_binary, colors, color_line_width, black_line_width, is_for_individual_hexagon, ): - num_of_points = 6 - # print(is_binary) + # For up to 3 unique elements + num_of_bonds = 6 - # if is_binary: - # num_of_points = 3 - # else: - # num_of_points = 6 + if is_pure_binary: + num_of_bonds = 3 - for i in range(num_of_points): + print("is pure binary", is_pure_binary) + print("num of bonds", num_of_bonds) + for i in range(num_of_bonds): x_hex_pt = x_hex_pts[i] y_hex_pt = y_hex_pts[i] bond_fraction = bond_fractions[i] diff --git a/postprocess/system/system_figure.py b/postprocess/system/system_figure.py index 24d6979..f990ce6 100644 --- a/postprocess/system/system_figure.py +++ b/postprocess/system/system_figure.py @@ -1,5 +1,5 @@ import numpy as np -from os.path import join +import os from util import formula_parser, prompt, sort import matplotlib.pyplot as plt from postprocess.system import system_util @@ -198,7 +198,7 @@ def draw_ternary_figure( zorder=6, ) - output_filepath = join(output_dir, "ternary.png") + output_filepath = os.path.join(output_dir, "ternary.png") # plt.axis("off") plt.savefig(output_filepath, dpi=300) plt.close() @@ -248,7 +248,7 @@ def draw_hexagon_for_individual_figure( hex_outer_line_width=outer_line_width, color_line_width=color_line_width, is_for_individual_hexagon=True, - is_binary=is_binary, + is_pure_binary=is_binary, ) plt.scatter(0, 0, color="black", s=core_dot_radius, zorder=5) @@ -292,7 +292,7 @@ def draw_hexagon_for_individual_figure( # Saving each hexagon to a file hexagon_filename = f"{formulas[0]}.png" - hexagon_filepath = join(output_dir, hexagon_filename) + hexagon_filepath = os.path.join(output_dir, hexagon_filename) fig.savefig(hexagon_filepath, dpi=300) plt.close(fig) hexagon_image_files.append(hexagon_filepath) @@ -325,26 +325,50 @@ def draw_hexagon_for_individual_figure( ) # Save the composite sheet - composite_filepath = join(output_dir, "composite_hexagons.png") + composite_filepath = os.path.join(output_dir, "composite_hexagons.png") fig.savefig(composite_filepath, dpi=300) plt.close(fig) print(f"Saved individual hexagon images and a composite in {output_dir}") -def draw_binary_figure(formulas, structure_dict, output_dir): - for formula in formulas: - ( - bond_fractions_per_formula, - structures, - ) = system_util.extract_bond_info_per_formula(formula, structure_dict) - binary.draw_horizontal_lines_with_multiple_marks( - formula, - bond_fractions_per_formula, - structures, - ) +def draw_binary_figure( + formulas, structure_dict, possible_bond_pairs, output_dir +): + # Chcek the count of bond fractinos, if 6, then there are Ex) Er-Co and Co-In + is_pure_binary = True + + if len(possible_bond_pairs) == 6: + is_pure_binary = False + + # Handle binaries with various bond types + for bond_pair in possible_bond_pairs: + bond_pair_set = set(bond_pair) + counter = 0 + for formula in formulas: + # Parse the formula and check whether it is in the bond_pair + parsed_elements = set(formula_parser.get_unique_elements(formula)) + if parsed_elements == bond_pair_set: + ( + bond_fractions_per_formula, + structures, + ) = system_util.extract_bond_info_per_formula( + formula, structure_dict + ) - # Save the figure - output_filepath = join(output_dir, "binary.png") - plt.savefig(output_filepath, dpi=300) - plt.close() + binary.draw_horizontal_lines_with_multiple_marks( + formula, + bond_fractions_per_formula, + structures, + is_pure_binary, + ) + counter += 1 + + # Save the figure for each bond pair + if counter != 0: + output_filename = ( + "binnary_" + bond_pair[0] + "-" + bond_pair[1] + ".png" + ) + output_filepath = os.path.join(output_dir, output_filename) + plt.savefig(output_filepath, dpi=300) + plt.close() diff --git a/run/system.py b/run/system.py index b049efe..889f22d 100644 --- a/run/system.py +++ b/run/system.py @@ -113,6 +113,7 @@ def run_system_analysis(script_path): print("Binary?", is_binary) print("Ternary and binary combined?", is_binary_ternary_combined) + # is binary with a single type? if is_ternary or is_binary_ternary_combined: system_figure.draw_ternary_figure( structure_dict, @@ -130,7 +131,10 @@ def run_system_analysis(script_path): if is_binary: system_figure.draw_binary_figure( - unique_formulas, structure_dict, output_dir + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, ) system_figure.draw_hexagon_for_individual_figure( From 0726f75c0c267a2fedc5207f9f85e3ecd042b68b Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Thu, 13 Jun 2024 11:46:48 -0400 Subject: [PATCH 12/35] Implement hexagon legend to ternary --- 20240519_ternary_backup/1929933.cif | 157 +++++++++ .../1955204.cif | 0 20240519_ternary_binary_mixed/1300872_bi.cif | 129 ++++++++ 20240519_ternary_binary_mixed/1955204.cif | 140 ++++++++ 20240519_ternary_binary_mixed/1956508.cif | 125 ++++++++ .../250361.cif | 0 20240519_ternary_binary_mixed/451623_bi.cif | 146 +++++++++ .../1644635.cif | 0 .../1644636.cif | 0 20240611_binary_2_unique_elements/1955204.cif | 140 ++++++++ 20240611_binary_2_unique_elements/250361.cif | 303 ++++++++++++++++++ 20240612_ternary_only/1955204.cif | 140 ++++++++ 20240612_ternary_only/1956508.cif | 125 ++++++++ postprocess/system/figure/binary.py | 45 +-- postprocess/system/figure/color.py | 4 +- postprocess/system/figure/hexagon.py | 22 +- postprocess/system/system_figure.py | 74 +++-- postprocess/system/system_util.py | 35 +- run/system.py | 146 --------- run/system_analysis.py | 150 +++++++++ tests/conftest.py | 25 ++ .../1644635.cif | 154 +++++++++ .../1644636.cif | 156 +++++++++ .../1955204.cif | 140 ++++++++ .../250361.cif | 303 ++++++++++++++++++ .../1300872_bi.cif | 129 ++++++++ .../1955204.cif | 140 ++++++++ .../250361.cif | 303 ++++++++++++++++++ .../1300872_bi.cif | 129 ++++++++ .../1955204.cif | 140 ++++++++ .../1956508.cif | 125 ++++++++ .../250361.cif | 303 ++++++++++++++++++ .../451623_bi.cif | 146 +++++++++ .../data/20240612_ternary_only/1955204.cif | 140 ++++++++ .../data/20240612_ternary_only/1956508.cif | 125 ++++++++ .../data/binary_double_type/updated.json | 72 +++++ .../binary_single_type.json | 88 +++++ .../binary_ternary_combined_type/updated.json | 134 ++++++++ tests/system/data/ternary_type/ternary.json | 35 ++ tests/system/test_system.py | 22 ++ tests/system/test_system_util.py | 43 +++ tests/test_main.py | 126 ++++---- util/formula_parser.py | 13 + 43 files changed, 4582 insertions(+), 290 deletions(-) create mode 100644 20240519_ternary_backup/1929933.cif rename {20240611_binary_2_unique_elements copy => 20240519_ternary_backup}/1955204.cif (100%) create mode 100644 20240519_ternary_binary_mixed/1300872_bi.cif create mode 100644 20240519_ternary_binary_mixed/1955204.cif create mode 100644 20240519_ternary_binary_mixed/1956508.cif rename {20240611_binary_2_unique_elements copy => 20240519_ternary_binary_mixed}/250361.cif (100%) create mode 100644 20240519_ternary_binary_mixed/451623_bi.cif rename {20240611_binary_2_unique_elements copy => 20240611_binary_2_unique_elements}/1644635.cif (100%) rename {20240611_binary_2_unique_elements copy => 20240611_binary_2_unique_elements}/1644636.cif (100%) create mode 100644 20240611_binary_2_unique_elements/1955204.cif create mode 100644 20240611_binary_2_unique_elements/250361.cif create mode 100644 20240612_ternary_only/1955204.cif create mode 100644 20240612_ternary_only/1956508.cif delete mode 100644 run/system.py create mode 100644 run/system_analysis.py create mode 100644 tests/system/data/20240611_binary_2_unique_elements/1644635.cif create mode 100644 tests/system/data/20240611_binary_2_unique_elements/1644636.cif create mode 100644 tests/system/data/20240611_binary_2_unique_elements/1955204.cif create mode 100644 tests/system/data/20240611_binary_2_unique_elements/250361.cif create mode 100644 tests/system/data/20240611_binary_3_unique_elements/1300872_bi.cif create mode 100644 tests/system/data/20240611_binary_3_unique_elements/1955204.cif create mode 100644 tests/system/data/20240611_binary_3_unique_elements/250361.cif create mode 100644 tests/system/data/20240611_ternary_binary_combined/1300872_bi.cif create mode 100644 tests/system/data/20240611_ternary_binary_combined/1955204.cif create mode 100644 tests/system/data/20240611_ternary_binary_combined/1956508.cif create mode 100644 tests/system/data/20240611_ternary_binary_combined/250361.cif create mode 100644 tests/system/data/20240611_ternary_binary_combined/451623_bi.cif create mode 100644 tests/system/data/20240612_ternary_only/1955204.cif create mode 100644 tests/system/data/20240612_ternary_only/1956508.cif create mode 100644 tests/system/data/binary_double_type/updated.json create mode 100644 tests/system/data/binary_single_type/binary_single_type.json create mode 100644 tests/system/data/binary_ternary_combined_type/updated.json create mode 100644 tests/system/data/ternary_type/ternary.json create mode 100644 tests/system/test_system.py create mode 100644 tests/system/test_system_util.py diff --git a/20240519_ternary_backup/1929933.cif b/20240519_ternary_backup/1929933.cif new file mode 100644 index 0000000..267f694 --- /dev/null +++ b/20240519_ternary_backup/1929933.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1929933 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1929933 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1929933 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Low temperature properties of some RIn~3~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2009 +_journal_volume 472 +_journal_page_first 24 +_journal_page_last 29 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5658 +_cell_length_b 4.5658 +_cell_length_c 4.5658 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.2 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1929933 + diff --git a/20240611_binary_2_unique_elements copy/1955204.cif b/20240519_ternary_backup/1955204.cif similarity index 100% rename from 20240611_binary_2_unique_elements copy/1955204.cif rename to 20240519_ternary_backup/1955204.cif diff --git a/20240519_ternary_binary_mixed/1300872_bi.cif b/20240519_ternary_binary_mixed/1300872_bi.cif new file mode 100644 index 0000000..f273091 --- /dev/null +++ b/20240519_ternary_binary_mixed/1300872_bi.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/20240519_ternary_binary_mixed/1955204.cif b/20240519_ternary_binary_mixed/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/20240519_ternary_binary_mixed/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/20240519_ternary_binary_mixed/1956508.cif b/20240519_ternary_binary_mixed/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/20240519_ternary_binary_mixed/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/20240611_binary_2_unique_elements copy/250361.cif b/20240519_ternary_binary_mixed/250361.cif similarity index 100% rename from 20240611_binary_2_unique_elements copy/250361.cif rename to 20240519_ternary_binary_mixed/250361.cif diff --git a/20240519_ternary_binary_mixed/451623_bi.cif b/20240519_ternary_binary_mixed/451623_bi.cif new file mode 100644 index 0000000..da307a7 --- /dev/null +++ b/20240519_ternary_binary_mixed/451623_bi.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/20240611_binary_2_unique_elements copy/1644635.cif b/20240611_binary_2_unique_elements/1644635.cif similarity index 100% rename from 20240611_binary_2_unique_elements copy/1644635.cif rename to 20240611_binary_2_unique_elements/1644635.cif diff --git a/20240611_binary_2_unique_elements copy/1644636.cif b/20240611_binary_2_unique_elements/1644636.cif similarity index 100% rename from 20240611_binary_2_unique_elements copy/1644636.cif rename to 20240611_binary_2_unique_elements/1644636.cif diff --git a/20240611_binary_2_unique_elements/1955204.cif b/20240611_binary_2_unique_elements/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/20240611_binary_2_unique_elements/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/20240611_binary_2_unique_elements/250361.cif b/20240611_binary_2_unique_elements/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/20240611_binary_2_unique_elements/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/20240612_ternary_only/1955204.cif b/20240612_ternary_only/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/20240612_ternary_only/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/20240612_ternary_only/1956508.cif b/20240612_ternary_only/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/20240612_ternary_only/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/postprocess/system/figure/binary.py b/postprocess/system/figure/binary.py index a337909..f0a8abb 100644 --- a/postprocess/system/figure/binary.py +++ b/postprocess/system/figure/binary.py @@ -6,43 +6,24 @@ def draw_horizontal_lines_with_multiple_marks( - formula, bond_fractions_per_formula, structures, is_pure_binary + formula, bond_fractions_per_formula, structures, is_single_binary ): # Draw the horizontal line plt.plot([0, 1], [0, 0], "k-", lw=2) - if is_pure_binary: - for i, _ in enumerate(structures): - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula - ) + for i, _ in enumerate(structures): + parsed_normalized_formula = formula_parser.get_parsed_norm_formula( + formula + ) - A_label, _ = parsed_normalized_formula[0] - B_label, B_norm_index = parsed_normalized_formula[1] - marker_position = float(B_norm_index) - center_pt = [marker_position, 0] - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - is_pure_binary, - False, - ) - else: - for i, _ in enumerate(structures): - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula - ) - - A_label, _ = parsed_normalized_formula[0] - B_label, B_norm_index = parsed_normalized_formula[1] - marker_position = float(B_norm_index) - center_pt = [marker_position, 0] - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - is_pure_binary, - False, - ) + A_label, _ = parsed_normalized_formula[0] + B_label, B_norm_index = parsed_normalized_formula[1] + marker_position = float(B_norm_index) + center_pt = [marker_position, 0] + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions_per_formula[i], + ) # Add labels for the first and last element plt.text( diff --git a/postprocess/system/figure/color.py b/postprocess/system/figure/color.py index 96bbba5..0afa32d 100644 --- a/postprocess/system/figure/color.py +++ b/postprocess/system/figure/color.py @@ -1,5 +1,5 @@ -def get_hexagon_vertex_colors(is_pure_binary): - if is_pure_binary: +def get_hexagon_vertex_colors(is_binary): + if is_binary: return ["blue", "cyan", "green"] else: return ["blue", "cyan", "green", "yellow", "red", "magenta"] diff --git a/postprocess/system/figure/hexagon.py b/postprocess/system/figure/hexagon.py index 6bf3124..8df7c67 100644 --- a/postprocess/system/figure/hexagon.py +++ b/postprocess/system/figure/hexagon.py @@ -18,20 +18,22 @@ def get_hexagon_points(center, size): def draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions, - is_pure_binary, - is_for_individual_hexagon, radius=0.05, hex_inner_color="#D3D3D3", hex_outer_color="#D3D3D3", hex_inner_line_width=0.5, hex_outer_line_width=0.5, color_line_width=2.5, + is_for_individual_hexagon=False, ): # Get colors - colors = color.get_hexagon_vertex_colors(is_pure_binary) + is_pure_binary = False + if len(np.array(bond_fractions)) == 3: + is_pure_binary = True + colors = color.get_hexagon_vertex_colors(is_pure_binary) # Get hexagon poitns - x_hex_pts, y_hex_pts = hexagon.get_hexagon_points(center_pt, radius) + x_hex_pts, y_hex_pts = get_hexagon_points(center_pt, radius) if is_for_individual_hexagon: black_line_width = color_line_width + 2.5 @@ -58,7 +60,6 @@ def draw_single_hexagon_and_lines_per_center_point( y_hex_pts, center_pt, bond_fractions, - is_pure_binary, colors, color_line_width, black_line_width, @@ -87,21 +88,12 @@ def draw_colored_and_black_lines( y_hex_pts, center_pt, bond_fractions, - is_pure_binary, colors, color_line_width, black_line_width, is_for_individual_hexagon, ): - # For up to 3 unique elements - num_of_bonds = 6 - - if is_pure_binary: - num_of_bonds = 3 - - print("is pure binary", is_pure_binary) - print("num of bonds", num_of_bonds) - for i in range(num_of_bonds): + for i, _ in enumerate(colors): x_hex_pt = x_hex_pts[i] y_hex_pt = y_hex_pts[i] bond_fraction = bond_fractions[i] diff --git a/postprocess/system/system_figure.py b/postprocess/system/system_figure.py index f990ce6..071d2f6 100644 --- a/postprocess/system/system_figure.py +++ b/postprocess/system/system_figure.py @@ -30,6 +30,7 @@ def draw_ternary_figure( # Grid grid_alpha = 0.2 grid_line_width = 0.5 + # Trinagle frame v0, v1, v2 = ternary.generate_traingle_vertex_points() ternary.draw_ternary_frame(v0, v1, v2) @@ -38,6 +39,47 @@ def draw_ternary_figure( ternary.draw_triangular_grid( v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 ) + lagend_center_point = (-0.1, 0.8) + legend_bond_label_font_size = 10 + # Add legend + legend_radius = 0.06 + + R, M, X = formula_parser.get_RMX_sorted_formula_from_formulas( + unique_formulas + ) + bond_pair_labels = formula_parser.generate_ordered_bond_labels_from_RMX( + R, M, X + ) + + hexagon.draw_single_hexagon_and_lines_per_center_point( + lagend_center_point, + [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], + radius=legend_radius, + hex_inner_color="#D3D3D3", + hex_outer_color="black", + hex_inner_line_width=1, + hex_outer_line_width=1, + color_line_width=1, + is_for_individual_hexagon=True, + ) + # Add legend labels + label_offset = 0.05 + + # Get the points for label positioning using the increased radius + x_label_pts, y_label_pts = hexagon.get_hexagon_points( + lagend_center_point, legend_radius + label_offset + ) + for i, (x, y, label) in enumerate( + zip(x_label_pts, y_label_pts, bond_pair_labels) + ): + plt.text( + x, + y, + label, + fontsize=legend_bond_label_font_size, + ha="center", # Horizontal alignment + va="center", # Vertical alignment + ) # Get orderd R, M, X to find the position of binary compounds ( @@ -63,7 +105,6 @@ def draw_ternary_figure( num_of_elements = formula_parser.get_num_element(formula) center_pt = None - is_for_individual_hexagon = False if num_of_elements == 3: R_norm_index = parsed_normalized_formula[0][1] @@ -84,8 +125,6 @@ def draw_ternary_figure( hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions_per_formula[i], - False, - is_for_individual_hexagon, ) # Add vertex label using ternary formula ternary.add_vertex_labels(v0, v1, v2, labels) @@ -127,10 +166,7 @@ def draw_ternary_figure( center_pt = shift_points_xy(center_pt, 0.0, -0.1) hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - True, - is_for_individual_hexagon, + center_pt, bond_fractions_per_formula[i] ) if A_label == R_element and B_label == X_element: center_pt = ( @@ -152,8 +188,6 @@ def draw_ternary_figure( hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions_per_formula[i], - True, - is_for_individual_hexagon, ) if A_label == M_element and B_label == X_element: # CoIn2 @@ -175,10 +209,7 @@ def draw_ternary_figure( center_pt = shift_points_xy(center_pt, 0.1, 0.0) hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - True, - is_for_individual_hexagon, + center_pt, bond_fractions_per_formula[i] ) # Write one of the chemical formulas plt.text( @@ -199,7 +230,7 @@ def draw_ternary_figure( ) output_filepath = os.path.join(output_dir, "ternary.png") - # plt.axis("off") + plt.axis("off") plt.savefig(output_filepath, dpi=300) plt.close() @@ -208,8 +239,7 @@ def draw_hexagon_for_individual_figure( structure_dict, unique_structure_types, output_dir, - is_binary, - is_individual_hexagonal, + possible_bond_pairs, ): hexagon_image_files = [] center_pt = (0, 0) @@ -248,11 +278,11 @@ def draw_hexagon_for_individual_figure( hex_outer_line_width=outer_line_width, color_line_width=color_line_width, is_for_individual_hexagon=True, - is_pure_binary=is_binary, ) plt.scatter(0, 0, color="black", s=core_dot_radius, zorder=5) + # Add formula/structure names plt.text( center_pt[0], center_pt[1] + formula_offset, @@ -333,14 +363,8 @@ def draw_hexagon_for_individual_figure( def draw_binary_figure( - formulas, structure_dict, possible_bond_pairs, output_dir + formulas, structure_dict, possible_bond_pairs, output_dir, is_single_binary ): - # Chcek the count of bond fractinos, if 6, then there are Ex) Er-Co and Co-In - is_pure_binary = True - - if len(possible_bond_pairs) == 6: - is_pure_binary = False - # Handle binaries with various bond types for bond_pair in possible_bond_pairs: bond_pair_set = set(bond_pair) @@ -360,7 +384,7 @@ def draw_binary_figure( formula, bond_fractions_per_formula, structures, - is_pure_binary, + is_single_binary, ) counter += 1 diff --git a/postprocess/system/system_util.py b/postprocess/system/system_util.py index 5f49687..827fd29 100644 --- a/postprocess/system/system_util.py +++ b/postprocess/system/system_util.py @@ -345,17 +345,34 @@ def generate_unique_pairs_from_formulas(updated_json_file_path): return possible_bond_pairs -def get_is_binary(json_file_path): - click.echo("All binary compounds are found.") +def get_is_single_binary(json_file_path): unique_formulas = get_all_unique_formulas(json_file_path) - return all( + return ( + len(formula_parser.get_unique_elements_from_formulas(unique_formulas)) + == 2 + ) + + +def get_is_double_binary(json_file_path): + # Retrieve all unique formulas from the JSON file. + unique_formulas = get_all_unique_formulas(json_file_path) + + # Check if all formulas are binary compounds. + is_all_binary = all( formula_parser.get_num_element(formula) == 2 for formula in unique_formulas ) + # Get the count of unique elements across all unique formulas. + unique_elements_count = len( + formula_parser.get_unique_elements_from_formulas(unique_formulas) + ) + + # Return True if all compounds are binary and exactly three unique elements exist. + return is_all_binary and unique_elements_count == 3 + def get_is_ternary(json_file_path): - click.echo("All ternary compounds are found.") unique_formulas = get_all_unique_formulas(json_file_path) return all( formula_parser.get_num_element(formula) == 3 @@ -364,9 +381,13 @@ def get_is_ternary(json_file_path): def get_is_binary_ternary_combined(json_file_path): - click.echo("Files contain both binary and ternary compounds.") - unique_formulas = get_all_unique_formulas(json_file_path) + unique_formulas_with_tags = get_all_unique_formulas(json_file_path) + clean_formulas = [ + formula.split("_")[0] for formula in unique_formulas_with_tags + ] + element_counts = [ - formula_parser.get_num_element(formula) for formula in unique_formulas + formula_parser.get_num_element(formula) for formula in clean_formulas ] + return 2 in element_counts and 3 in element_counts diff --git a/run/system.py b/run/system.py deleted file mode 100644 index 889f22d..0000000 --- a/run/system.py +++ /dev/null @@ -1,146 +0,0 @@ -import os -import json -import time -import click -from click import echo -from util import prompt, folder -from preprocess import format -from postprocess.system import ( - system_util, - system_excel, - system_figure, - system_handler, - system_color, -) -from run import site - - -def run_system_analysis(script_path): - prompt.prompt_system_analysis_intro() - - # Display folders containing up to 3 unique elements per folder - dir_paths = folder.choose_binary_ternary_dir(script_path) - - for idx, dir_path in enumerate(dir_paths, start=1): - format.preprocess_move_files_based_on_format_error(dir_path) - prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) - file_path_list = folder.get_file_path_list(dir_path) - - folder_name = os.path.basename(dir_path) - - json_file_path = os.path.join( - dir_path, "output", f"{folder_name}_site_pairs.json" - ) - updated_json_file_path = ( - f"{dir_path}/output/updated_{folder_name}_site_pairs.json" - ) - - overall_start_time = time.perf_counter() - ( - global_site_pair_dict, - global_element_pair_dict, - log_list, - ) = site.get_bond_data(file_path_list) - - site.save_outputs( - global_site_pair_dict, - global_element_pair_dict, - dir_path, - file_path_list, - log_list, - overall_start_time, - ) - - # Read the JSON file - with open(json_file_path, "r") as file: - bond_data = json.load(file) - - """ - Step 1. Update JSON with formula and structural info - """ - - ( - updated_data, - _, - unique_structure_types, - unique_formulas, - ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) - - system_util.write_json_data(updated_json_file_path, updated_data) - - output_dir = folder.create_folder_under_output_dir( - dir_path, "system_analysis" - ) - - # Check whether binary or ternary - is_binary = system_util.get_is_binary(updated_json_file_path) - is_ternary = system_util.get_is_ternary(updated_json_file_path) - - is_binary_ternary_combined = ( - system_util.get_is_binary_ternary_combined(updated_json_file_path) - ) - - """ - Step 2. Build dict containing bond/formula/file info per structure - """ - - possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( - updated_json_file_path - ) - - structure_dict = system_handler.get_structure_dict( - unique_structure_types, - possible_bond_pairs, - updated_json_file_path, - ) - - """ - Step 3. Generate Excel file - """ - prompt.print_dict_in_json(structure_dict) - - # Save Structure Analysis and Overview Excel - system_excel.save_structure_analysis_excel(structure_dict, output_dir) - system_excel.save_bond_overview_excel( - structure_dict, possible_bond_pairs, output_dir - ) - """ - Step 4. Generate hexagonal figures and color maps - """ - # prompt.print_dict_in_json(structure_dict) - - print("\nTernary?", is_ternary) - print("Binary?", is_binary) - print("Ternary and binary combined?", is_binary_ternary_combined) - - # is binary with a single type? - if is_ternary or is_binary_ternary_combined: - system_figure.draw_ternary_figure( - structure_dict, - unique_structure_types, - unique_formulas, - output_dir, - is_binary_ternary_combined, - ) - system_color.plot_ternary_color_map( - unique_formulas, - structure_dict, - possible_bond_pairs, - output_dir, - ) - - if is_binary: - system_figure.draw_binary_figure( - unique_formulas, - structure_dict, - possible_bond_pairs, - output_dir, - ) - - system_figure.draw_hexagon_for_individual_figure( - structure_dict, - unique_structure_types, - output_dir, - is_binary, - is_individual_hexagonal=True, - ) diff --git a/run/system_analysis.py b/run/system_analysis.py new file mode 100644 index 0000000..0c765f2 --- /dev/null +++ b/run/system_analysis.py @@ -0,0 +1,150 @@ +import os +import json +import time +import click +from click import echo +from util import prompt, folder +from preprocess import format +from postprocess.system import ( + system_util, + system_excel, + system_figure, + system_handler, + system_color, +) +from run import site + + +def run_system_analysis(script_path): + prompt.prompt_system_analysis_intro() + + # Display folders containing up to 3 unique elements per folder + dir_paths = folder.choose_binary_ternary_dir(script_path) + + for idx, dir_path in enumerate(dir_paths, start=1): + prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) + process_system_analysis_by_folder(dir_path) + + +def process_system_analysis_by_folder(dir_path): + format.preprocess_move_files_based_on_format_error(dir_path) + file_path_list = folder.get_file_path_list(dir_path) + + folder_name = os.path.basename(dir_path) + + json_file_path = os.path.join( + dir_path, "output", f"{folder_name}_site_pairs.json" + ) + updated_json_file_path = ( + f"{dir_path}/output/updated_{folder_name}_site_pairs.json" + ) + + overall_start_time = time.perf_counter() + ( + global_site_pair_dict, + global_element_pair_dict, + log_list, + ) = site.get_bond_data(file_path_list) + + site.save_outputs( + global_site_pair_dict, + global_element_pair_dict, + dir_path, + file_path_list, + log_list, + overall_start_time, + ) + + # Read the JSON file + with open(json_file_path, "r") as file: + bond_data = json.load(file) + + """ + Step 1. Update JSON with formula and structural info + """ + + ( + updated_data, + _, + unique_structure_types, + unique_formulas, + ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) + + system_util.write_json_data(updated_json_file_path, updated_data) + + output_dir = folder.create_folder_under_output_dir( + dir_path, "system_analysis" + ) + + """ + Step 2. Build dict containing bond/formula/file info per structure + """ + + possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( + updated_json_file_path + ) + + structure_dict = system_handler.get_structure_dict( + unique_structure_types, + possible_bond_pairs, + updated_json_file_path, + ) + + """ + Step 3. Generate Excel file + """ + prompt.print_dict_in_json(structure_dict) + + # Save Structure Analysis and Overview Excel + system_excel.save_structure_analysis_excel(structure_dict, output_dir) + system_excel.save_bond_overview_excel( + structure_dict, possible_bond_pairs, output_dir + ) + """ + Step 4. Generate hexagonal figures and color maps + """ + # prompt.print_dict_in_json(structure_dict) + + # Check whether binary or ternary + is_single_binary = system_util.get_is_single_binary(updated_json_file_path) + + is_double_binary = system_util.get_is_double_binary(updated_json_file_path) + + is_ternary = system_util.get_is_ternary(updated_json_file_path) + + is_binary_ternary_combined = system_util.get_is_binary_ternary_combined( + updated_json_file_path + ) + + # Draw individual hexagon + system_figure.draw_hexagon_for_individual_figure( + structure_dict, + unique_structure_types, + output_dir, + possible_bond_pairs, + ) + if is_ternary or is_binary_ternary_combined: + system_figure.draw_ternary_figure( + structure_dict, + unique_structure_types, + unique_formulas, + output_dir, + is_binary_ternary_combined, + ) + + # system_color.plot_ternary_color_map( + # unique_formulas, + # structure_dict, + # possible_bond_pairs, + # output_dir, + # ) + + # Plot binary + if is_single_binary or is_double_binary: + system_figure.draw_binary_figure( + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, + is_single_binary, + ) diff --git a/tests/conftest.py b/tests/conftest.py index f1f620f..2113694 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -57,3 +57,28 @@ def get_cif_URhIn_loop_values(): "tests/filter/cifs/URhIn.cif" ) return CIF_loop_values + + +""" +Test system analysis +""" + + +@pytest.fixture +def is_single_binary_json_path(): + return "tests/system/data/binary_single_type/binary_single_type.json" + + +@pytest.fixture +def is_double_binary_json_path(): + return "tests/system/data/binary_double_type/updated.json" + + +@pytest.fixture +def is_binary_ternary_combined_json_path(): + return "tests/system/data/binary_ternary_combined_type/updated.json" + + +@pytest.fixture +def is_ternary_json_path(): + return "tests/system/data/ternary_type/ternary.json" diff --git a/tests/system/data/20240611_binary_2_unique_elements/1644635.cif b/tests/system/data/20240611_binary_2_unique_elements/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/tests/system/data/20240611_binary_2_unique_elements/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/tests/system/data/20240611_binary_2_unique_elements/1644636.cif b/tests/system/data/20240611_binary_2_unique_elements/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/tests/system/data/20240611_binary_2_unique_elements/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/tests/system/data/20240611_binary_2_unique_elements/1955204.cif b/tests/system/data/20240611_binary_2_unique_elements/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/system/data/20240611_binary_2_unique_elements/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/system/data/20240611_binary_2_unique_elements/250361.cif b/tests/system/data/20240611_binary_2_unique_elements/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/system/data/20240611_binary_2_unique_elements/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/system/data/20240611_binary_3_unique_elements/1300872_bi.cif b/tests/system/data/20240611_binary_3_unique_elements/1300872_bi.cif new file mode 100644 index 0000000..f273091 --- /dev/null +++ b/tests/system/data/20240611_binary_3_unique_elements/1300872_bi.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/tests/system/data/20240611_binary_3_unique_elements/1955204.cif b/tests/system/data/20240611_binary_3_unique_elements/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/system/data/20240611_binary_3_unique_elements/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/system/data/20240611_binary_3_unique_elements/250361.cif b/tests/system/data/20240611_binary_3_unique_elements/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/system/data/20240611_binary_3_unique_elements/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/system/data/20240611_ternary_binary_combined/1300872_bi.cif b/tests/system/data/20240611_ternary_binary_combined/1300872_bi.cif new file mode 100644 index 0000000..f273091 --- /dev/null +++ b/tests/system/data/20240611_ternary_binary_combined/1300872_bi.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/tests/system/data/20240611_ternary_binary_combined/1955204.cif b/tests/system/data/20240611_ternary_binary_combined/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/system/data/20240611_ternary_binary_combined/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/system/data/20240611_ternary_binary_combined/1956508.cif b/tests/system/data/20240611_ternary_binary_combined/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/tests/system/data/20240611_ternary_binary_combined/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/tests/system/data/20240611_ternary_binary_combined/250361.cif b/tests/system/data/20240611_ternary_binary_combined/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/system/data/20240611_ternary_binary_combined/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/system/data/20240611_ternary_binary_combined/451623_bi.cif b/tests/system/data/20240611_ternary_binary_combined/451623_bi.cif new file mode 100644 index 0000000..da307a7 --- /dev/null +++ b/tests/system/data/20240611_ternary_binary_combined/451623_bi.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/tests/system/data/20240612_ternary_only/1955204.cif b/tests/system/data/20240612_ternary_only/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/system/data/20240612_ternary_only/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/system/data/20240612_ternary_only/1956508.cif b/tests/system/data/20240612_ternary_only/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/tests/system/data/20240612_ternary_only/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/tests/system/data/binary_double_type/updated.json b/tests/system/data/binary_double_type/updated.json new file mode 100644 index 0000000..21ffa73 --- /dev/null +++ b/tests/system/data/binary_double_type/updated.json @@ -0,0 +1,72 @@ +{ + "Co-Co": { + "250361": [ + { + "dist": "2.529", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "1955204": [ + { + "dist": "2.460", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.274", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.404", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + } + ] + }, + "Er-Co": { + "250361": [ + { + "dist": "2.966", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "1955204": [ + { + "dist": "2.776", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.775", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + } + ] + }, + "Co-In": { + "1300872_bi": [ + { + "dist": "2.600", + "mixing": "4", + "formula": "CoIn3", + "structure_type": "IrIn3" + }, + { + "dist": "2.615", + "mixing": "4", + "formula": "CoIn3", + "structure_type": "IrIn3" + } + ] + } +} \ No newline at end of file diff --git a/tests/system/data/binary_single_type/binary_single_type.json b/tests/system/data/binary_single_type/binary_single_type.json new file mode 100644 index 0000000..8cf6ba5 --- /dev/null +++ b/tests/system/data/binary_single_type/binary_single_type.json @@ -0,0 +1,88 @@ +{ + "Co-Co": { + "250361": [ + { + "dist": "2.529", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "1955204": [ + { + "dist": "2.404", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.460", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.274", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + } + ], + "1644636": [ + { + "dist": "2.490", + "mixing": "4", + "formula": "ErCo2_lt", + "structure_type": "TbFe2" + } + ], + "1644635": [ + { + "dist": "2.516", + "mixing": "4", + "formula": "ErCo2_lt", + "structure_type": "TbFe2" + } + ] + }, + "Er-Co": { + "250361": [ + { + "dist": "2.966", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "1955204": [ + { + "dist": "2.776", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.775", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + } + ], + "1644636": [ + { + "dist": "2.926", + "mixing": "4", + "formula": "ErCo2_lt", + "structure_type": "TbFe2" + } + ], + "1644635": [ + { + "dist": "2.949", + "mixing": "4", + "formula": "ErCo2_lt", + "structure_type": "TbFe2" + } + ] + } +} \ No newline at end of file diff --git a/tests/system/data/binary_ternary_combined_type/updated.json b/tests/system/data/binary_ternary_combined_type/updated.json new file mode 100644 index 0000000..0df00e0 --- /dev/null +++ b/tests/system/data/binary_ternary_combined_type/updated.json @@ -0,0 +1,134 @@ +{ + "Er-Co": { + "1955106": [ + { + "dist": "2.960", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "250361": [ + { + "dist": "2.966", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "1955204": [ + { + "dist": "2.776", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.775", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + } + ], + "1956508": [ + { + "dist": "2.799", + "mixing": "4", + "formula": "Er3Co1.87In4", + "structure_type": "Lu3Co2In4" + } + ], + "1952570": [ + { + "dist": "2.960", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ] + }, + "Co-Co": { + "1955106": [ + { + "dist": "2.524", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "250361": [ + { + "dist": "2.529", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ], + "1955204": [ + { + "dist": "2.460", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.274", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + }, + { + "dist": "2.404", + "mixing": "4", + "formula": "Er2Co17_hex", + "structure_type": "Th2Ni17" + } + ], + "1952570": [ + { + "dist": "2.524", + "mixing": "4", + "formula": "ErCo2", + "structure_type": "MgCu2" + } + ] + }, + "Co-In": { + "1956508": [ + { + "dist": "2.687", + "mixing": "3", + "formula": "Er3Co1.87In4", + "structure_type": "Lu3Co2In4" + } + ] + }, + "In-In": { + "1956508": [ + { + "dist": "2.949", + "mixing": "4", + "formula": "Er3Co1.87In4", + "structure_type": "Lu3Co2In4" + } + ], + "1929933": [ + { + "dist": "3.229", + "mixing": "4", + "formula": "ErIn3", + "structure_type": "Cu3Au" + } + ] + }, + "Er-In": { + "1929933": [ + { + "dist": "3.229", + "mixing": "4", + "formula": "ErIn3", + "structure_type": "Cu3Au" + } + ] + } +} \ No newline at end of file diff --git a/tests/system/data/ternary_type/ternary.json b/tests/system/data/ternary_type/ternary.json new file mode 100644 index 0000000..b522d44 --- /dev/null +++ b/tests/system/data/ternary_type/ternary.json @@ -0,0 +1,35 @@ +{ + "Co-Co": { + + }, + "Er-Co": { + "1956508": [ + { + "dist": "2.799", + "mixing": "4", + "formula": "Er3Co1.87In4", + "structure_type": "Lu3Co2In4" + } + ] + }, + "Co-In": { + "1956508": [ + { + "dist": "2.687", + "mixing": "3", + "formula": "Er3Co1.87In4", + "structure_type": "Lu3Co2In4" + } + ] + }, + "In-In": { + "1956508": [ + { + "dist": "2.949", + "mixing": "4", + "formula": "Er3Co1.87In4", + "structure_type": "Lu3Co2In4" + } + ] + } +} \ No newline at end of file diff --git a/tests/system/test_system.py b/tests/system/test_system.py new file mode 100644 index 0000000..ea65368 --- /dev/null +++ b/tests/system/test_system.py @@ -0,0 +1,22 @@ +from util import folder +from run import system_analysis +import pytest + + +@pytest.mark.slow +def test_system_analysis(): + # # 20240611_binary_2_unique_elements + # dir_path = "tests/system/data/20240611_binary_2_unique_elements" + # system_analysis.process_system_analysis_by_folder(dir_path) + + # # 20240611_binary_3_unique_elements + # dir_path = "tests/system/data/20240611_binary_3_unique_elements" + # system_analysis.process_system_analysis_by_folder(dir_path) + + # 20240611_ternary_binary_cobined + dir_path = "tests/system/data/20240611_ternary_binary_combined" + system_analysis.process_system_analysis_by_folder(dir_path) + + # # 20240612_ternary_only + # dir_path = "tests/system/data/20240612_ternary_only" + # system_analysis.process_system_analysis_by_folder(dir_path) diff --git a/tests/system/test_system_util.py b/tests/system/test_system_util.py new file mode 100644 index 0000000..98d0347 --- /dev/null +++ b/tests/system/test_system_util.py @@ -0,0 +1,43 @@ +import pytest +from postprocess.system.system_util import ( + get_is_single_binary, + get_is_double_binary, + get_is_ternary, + get_is_binary_ternary_combined, +) + + +@pytest.mark.fast +def test_get_is_single_binary(is_single_binary_json_path): + json_file_path = is_single_binary_json_path + assert get_is_single_binary(json_file_path) == True + assert get_is_double_binary(json_file_path) == False + assert get_is_ternary(json_file_path) == False + assert get_is_binary_ternary_combined(json_file_path) == False + + +@pytest.mark.fast +def test_get_is_double_binary(is_double_binary_json_path): + json_file_path = is_double_binary_json_path + assert get_is_double_binary(json_file_path) == True + assert get_is_single_binary(json_file_path) == False + assert get_is_ternary(json_file_path) == False + assert get_is_binary_ternary_combined(json_file_path) == False + + +@pytest.mark.fast +def test_get_is_binary_ternary_combined(is_binary_ternary_combined_json_path): + json_file_path = is_binary_ternary_combined_json_path + assert get_is_binary_ternary_combined(json_file_path) == True + assert get_is_single_binary(json_file_path) == False + assert get_is_double_binary(json_file_path) == False + assert get_is_ternary(json_file_path) == False + + +@pytest.mark.fast +def test_is_ternary(is_ternary_json_path): + json_file_path = is_ternary_json_path + assert get_is_ternary(json_file_path) == True + assert get_is_binary_ternary_combined(json_file_path) == False + assert get_is_single_binary(json_file_path) == False + assert get_is_double_binary(json_file_path) == False diff --git a/tests/test_main.py b/tests/test_main.py index 93200a6..f2174e0 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -1,78 +1,78 @@ -from run import site -import os -import json -import pytest -import shutil -import tempfile -from deepdiff import DeepDiff +# from run import site +# import os +# import json +# import pytest +# import shutil +# import tempfile +# from deepdiff import DeepDiff -def load_json(file_path): - with open(file_path) as f: - return json.load(f) +# def load_json(file_path): +# with open(file_path) as f: +# return json.load(f) -def compare_json_files(file1, file2): - json1 = load_json(file1) - json2 = load_json(file2) - diff = DeepDiff(json1, json2, ignore_order=True) - assert not diff, f"JSON files are different: {diff}" +# def compare_json_files(file1, file2): +# json1 = load_json(file1) +# json2 = load_json(file2) +# diff = DeepDiff(json1, json2, ignore_order=True) +# assert not diff, f"JSON files are different: {diff}" -def run_test_for_directory(cif_dir): - """ - Run integration test for a given CIF directory. +# def run_test_for_directory(cif_dir): +# """ +# Run integration test for a given CIF directory. - This function sets up a temporary directory, executes the main function - to process the CIF files, and then compares the output JSON files - """ - temp_dir = tempfile.mkdtemp() - temp_cif_dir = os.path.join(temp_dir, os.path.basename(cif_dir)) - shutil.copytree(cif_dir, temp_cif_dir) - script_path = "" - site.run_site_analysis( - script_path, - is_iteractive_mode=False, - given_dir_path=temp_cif_dir, - ) +# This function sets up a temporary directory, executes the main function +# to process the CIF files, and then compares the output JSON files +# """ +# temp_dir = tempfile.mkdtemp() +# temp_cif_dir = os.path.join(temp_dir, os.path.basename(cif_dir)) +# shutil.copytree(cif_dir, temp_cif_dir) +# script_path = "" +# site.run_site_analysis( +# script_path, +# is_iteractive_mode=False, +# given_dir_path=temp_cif_dir, +# ) - # Paths for expected and actual output files - expected_element_pairs_file = os.path.join( - cif_dir, - "output", - f"{os.path.basename(cif_dir)}_element_pairs.json", - ) - expected_site_pairs_file = os.path.join( - cif_dir, - "output", - f"{os.path.basename(cif_dir)}_site_pairs.json", - ) - actual_element_pairs_file = os.path.join( - temp_cif_dir, - "output", - f"{os.path.basename(cif_dir)}_element_pairs.json", - ) - actual_site_pairs_file = os.path.join( - temp_cif_dir, - "output", - f"{os.path.basename(cif_dir)}_site_pairs.json", - ) +# # Paths for expected and actual output files +# expected_element_pairs_file = os.path.join( +# cif_dir, +# "output", +# f"{os.path.basename(cif_dir)}_element_pairs.json", +# ) +# expected_site_pairs_file = os.path.join( +# cif_dir, +# "output", +# f"{os.path.basename(cif_dir)}_site_pairs.json", +# ) +# actual_element_pairs_file = os.path.join( +# temp_cif_dir, +# "output", +# f"{os.path.basename(cif_dir)}_element_pairs.json", +# ) +# actual_site_pairs_file = os.path.join( +# temp_cif_dir, +# "output", +# f"{os.path.basename(cif_dir)}_site_pairs.json", +# ) - compare_json_files(expected_element_pairs_file, actual_element_pairs_file) - compare_json_files(expected_site_pairs_file, actual_site_pairs_file) +# compare_json_files(expected_element_pairs_file, actual_element_pairs_file) +# compare_json_files(expected_site_pairs_file, actual_site_pairs_file) -@pytest.mark.fast -def test_1810929_NiGa(): - run_test_for_directory("tests/cif/1810929_NiGa") +# @pytest.mark.fast +# def test_1810929_NiGa(): +# run_test_for_directory("tests/cif/1810929_NiGa") -@pytest.mark.fast -def test_1814810_ErCoIn(): - run_test_for_directory("tests/cif/1814810_ErCoIn") +# @pytest.mark.fast +# def test_1814810_ErCoIn(): +# run_test_for_directory("tests/cif/1814810_ErCoIn") -# Main execution -if __name__ == "__main__": - test_1810929_NiGa() - test_1814810_ErCoIn() +# # Main execution +# if __name__ == "__main__": +# test_1810929_NiGa() +# test_1814810_ErCoIn() diff --git a/util/formula_parser.py b/util/formula_parser.py index e049b85..727dd0b 100644 --- a/util/formula_parser.py +++ b/util/formula_parser.py @@ -126,6 +126,19 @@ def get_RMX_sorted_formula_from_formulas(unique_formulas): return R_element, M_element, X_element +def generate_ordered_bond_labels_from_RMX( + R_element, M_element, X_element +) -> list[str]: + return [ + f"{R_element}-{R_element}", # Self-pair for R + f"{R_element}-{M_element}", # R-M pair + f"{M_element}-{M_element}", # Self-pair for M + f"{M_element}-{X_element}", # M-X pair + f"{X_element}-{X_element}", # Self-pair for X + f"{R_element}-{X_element}", # R-X pair + ] + + def count_formula_with_tags_in_ternary(formula_tag_tuples, R, M, X): """ Count RM_ht, RM_lt, RX_ht, RX_lt, MX_lt, MX_ht combinations, From a3cf56b2700f015c16bd3c9097171fa04b5856d6 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Thu, 13 Jun 2024 22:20:02 -0400 Subject: [PATCH 13/35] Fix unary --- .../1955204.cif => 1955204.cif | 0 .../1956508.cif => 1956508.cif | 0 20240519_ternary_binary_mixed/1300872_bi.cif | 129 -------- 20240519_ternary_binary_mixed/1955204.cif | 140 -------- 20240519_ternary_binary_mixed/250361.cif | 303 ------------------ 20240519_ternary_binary_mixed/451623_bi.cif | 146 --------- 20240611_binary_2_unique_elements/1644635.cif | 154 --------- 20240611_binary_2_unique_elements/1644636.cif | 156 --------- 20240611_binary_2_unique_elements/250361.cif | 303 ------------------ .../1300872_bi.cif | 129 -------- 20240611_binary_3_unique_elements/1955204.cif | 140 -------- 20240611_binary_3_unique_elements/250361.cif | 303 ------------------ coordination/bond.py | 105 ++++++ main.py | 5 +- .../environment/environment_neighbor.py | 3 +- postprocess/system/system_color.py | 261 ++++++--------- postprocess/system/system_figure.py | 80 +++-- run/coordination.py | 168 +++++----- run/system_analysis.py | 63 ++-- test-coordination.py | 11 - test-unary-rad.py | 2 +- .../coordination/data/Er3Co2In4.cif | 0 .../coordination/data/URhIn.cif | 105 +++--- tests/coordination/test_coordination.py | 19 ++ .../data/20240612_ternary_only/1803318.cif | 113 ++++--- .../data/20240612_ternary_only/1803512.cif | 130 ++++---- .../data/20240612_ternary_only/1955204.cif | 140 -------- .../data/20240612_ternary_only/1956508.cif | 125 -------- tests/system/test_system.py | 31 +- 29 files changed, 589 insertions(+), 2675 deletions(-) rename 20240519_ternary_backup/1955204.cif => 1955204.cif (100%) rename 20240519_ternary_binary_mixed/1956508.cif => 1956508.cif (100%) delete mode 100644 20240519_ternary_binary_mixed/1300872_bi.cif delete mode 100644 20240519_ternary_binary_mixed/1955204.cif delete mode 100644 20240519_ternary_binary_mixed/250361.cif delete mode 100644 20240519_ternary_binary_mixed/451623_bi.cif delete mode 100644 20240611_binary_2_unique_elements/1644635.cif delete mode 100644 20240611_binary_2_unique_elements/1644636.cif delete mode 100644 20240611_binary_2_unique_elements/250361.cif delete mode 100644 20240611_binary_3_unique_elements/1300872_bi.cif delete mode 100644 20240611_binary_3_unique_elements/1955204.cif delete mode 100644 20240611_binary_3_unique_elements/250361.cif create mode 100644 coordination/bond.py rename 20240612_ternary_only/1956508.cif => tests/coordination/data/Er3Co2In4.cif (100%) rename 20240612_ternary_only/1955204.cif => tests/coordination/data/URhIn.cif (58%) create mode 100644 tests/coordination/test_coordination.py rename 20240611_binary_2_unique_elements/1955204.cif => tests/system/data/20240612_ternary_only/1803318.cif (58%) rename 20240519_ternary_backup/1929933.cif => tests/system/data/20240612_ternary_only/1803512.cif (60%) delete mode 100644 tests/system/data/20240612_ternary_only/1955204.cif delete mode 100644 tests/system/data/20240612_ternary_only/1956508.cif diff --git a/20240519_ternary_backup/1955204.cif b/1955204.cif similarity index 100% rename from 20240519_ternary_backup/1955204.cif rename to 1955204.cif diff --git a/20240519_ternary_binary_mixed/1956508.cif b/1956508.cif similarity index 100% rename from 20240519_ternary_binary_mixed/1956508.cif rename to 1956508.cif diff --git a/20240519_ternary_binary_mixed/1300872_bi.cif b/20240519_ternary_binary_mixed/1300872_bi.cif deleted file mode 100644 index f273091..0000000 --- a/20240519_ternary_binary_mixed/1300872_bi.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1300872 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1300872 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1300872 -_database_code_PDF 04-007-3555 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1998 -_journal_volume 624 -_journal_page_first 244 -_journal_page_last 250 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8282 -_cell_length_b 6.8282 -_cell_length_c 7.0908 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.6 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.34548 0.34548 0.25519 1 - Co Co 4 f 0.15002 0.15002 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray faint' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Enraf-Nonius CAD4' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3500 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 25.29 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 16 -_refine_ls_number_reflns 397 -_refine_ls_R_factor_gt 0.0422 -_refine_ls_wR_factor_gt 0.0407 - -# End of data set 1300872 - diff --git a/20240519_ternary_binary_mixed/1955204.cif b/20240519_ternary_binary_mixed/1955204.cif deleted file mode 100644 index 446180b..0000000 --- a/20240519_ternary_binary_mixed/1955204.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1955204 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955204 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955204 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1955204 - diff --git a/20240519_ternary_binary_mixed/250361.cif b/20240519_ternary_binary_mixed/250361.cif deleted file mode 100644 index 1a5bd42..0000000 --- a/20240519_ternary_binary_mixed/250361.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 250361 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250361 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250361 -_database_code_PDF 04-001-0246 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1965 -_journal_volume 9 -_journal_page_first 270 -_journal_page_last 280 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1536 -_cell_length_b 7.1536 -_cell_length_c 7.1536 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.08 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250361 - diff --git a/20240519_ternary_binary_mixed/451623_bi.cif b/20240519_ternary_binary_mixed/451623_bi.cif deleted file mode 100644 index da307a7..0000000 --- a/20240519_ternary_binary_mixed/451623_bi.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 # 451623 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_451623 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451623 -_database_code_PDF 04-003-1005 - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 -_chemical_melting_point 823 - -# Bibliographic data - -_publ_section_title -'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1975 -_journal_volume 31 -_journal_page_first 374 -_journal_page_last 378 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.282 -_cell_length_b 9.402 -_cell_length_c 17.846 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 886.26 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(2) In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.4971 1 - In(1) In 16 f 0.125 0.464 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 8.68(17) -_exptl_crystal_density_diffrn 8.65 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.7107 -_diffrn_reflns_number 399 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 14 -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.068 -_refine_ls_wR_factor_gt ? - -# End of data set 451623 - diff --git a/20240611_binary_2_unique_elements/1644635.cif b/20240611_binary_2_unique_elements/1644635.cif deleted file mode 100644 index 027bec1..0000000 --- a/20240611_binary_2_unique_elements/1644635.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644635 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644635 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644635 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0495 -_cell_length_b 5.0495 -_cell_length_c 12.307 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 271.8 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.3762 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.45 -_cell_measurement_temperature 10 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0493 -_pd_proc_ls_proof_wR_factor 0.0542 -_refine_ls_R_I_factor ? - -# End of data set 1644635 - diff --git a/20240611_binary_2_unique_elements/1644636.cif b/20240611_binary_2_unique_elements/1644636.cif deleted file mode 100644 index 8068629..0000000 --- a/20240611_binary_2_unique_elements/1644636.cif +++ /dev/null @@ -1,156 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644636 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644636 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644636 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0419 -_cell_length_b 5.0419 -_cell_length_c 12.126 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 267 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.376 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.64 -_cell_measurement_temperature 10 -_cell_measurement_pressure 2.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 2.1e+06 -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0545 -_pd_proc_ls_proof_wR_factor 0.0618 -_refine_ls_R_I_factor ? - -# End of data set 1644636 - diff --git a/20240611_binary_2_unique_elements/250361.cif b/20240611_binary_2_unique_elements/250361.cif deleted file mode 100644 index 1a5bd42..0000000 --- a/20240611_binary_2_unique_elements/250361.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 250361 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250361 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250361 -_database_code_PDF 04-001-0246 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1965 -_journal_volume 9 -_journal_page_first 270 -_journal_page_last 280 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1536 -_cell_length_b 7.1536 -_cell_length_c 7.1536 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.08 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250361 - diff --git a/20240611_binary_3_unique_elements/1300872_bi.cif b/20240611_binary_3_unique_elements/1300872_bi.cif deleted file mode 100644 index f273091..0000000 --- a/20240611_binary_3_unique_elements/1300872_bi.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1300872 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1300872 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1300872 -_database_code_PDF 04-007-3555 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1998 -_journal_volume 624 -_journal_page_first 244 -_journal_page_last 250 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8282 -_cell_length_b 6.8282 -_cell_length_c 7.0908 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.6 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.34548 0.34548 0.25519 1 - Co Co 4 f 0.15002 0.15002 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray faint' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Enraf-Nonius CAD4' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3500 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 25.29 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 16 -_refine_ls_number_reflns 397 -_refine_ls_R_factor_gt 0.0422 -_refine_ls_wR_factor_gt 0.0407 - -# End of data set 1300872 - diff --git a/20240611_binary_3_unique_elements/1955204.cif b/20240611_binary_3_unique_elements/1955204.cif deleted file mode 100644 index 446180b..0000000 --- a/20240611_binary_3_unique_elements/1955204.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1955204 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955204 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955204 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1955204 - diff --git a/20240611_binary_3_unique_elements/250361.cif b/20240611_binary_3_unique_elements/250361.cif deleted file mode 100644 index 1a5bd42..0000000 --- a/20240611_binary_3_unique_elements/250361.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 250361 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250361 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250361 -_database_code_PDF 04-001-0246 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1965 -_journal_volume 9 -_journal_page_first 270 -_journal_page_last 280 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1536 -_cell_length_b 7.1536 -_cell_length_c 7.1536 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.08 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250361 - diff --git a/coordination/bond.py b/coordination/bond.py new file mode 100644 index 0000000..4f28c97 --- /dev/null +++ b/coordination/bond.py @@ -0,0 +1,105 @@ +import numpy as np +from preprocess.cif_parser import get_atom_type +from util import formula_parser +from itertools import combinations + + +def get_bond_counts(formula: str, connections: dict[str, list]) -> dict: + """ + Return a dictionary containing bond pairs and counts per label site. + """ + + all_bond_pairs = get_all_bond_pairs(formula) + + # Initialize the dictionary to hold bond pair counts for each label + bond_pair_data: dict = {} + + for label, label_connections in connections.items(): + # Initialize the bond count for the current label + bond_pair_data[label] = {} + + # Get the atom type for the reference label + ref_element = get_atom_type(label) + + # Iterate over each connection for the current label + for conn in label_connections: + ( + conn_label, + _, + _, + _, + ) = conn + + # Get the atom type for the connected label + conn_element = get_atom_type(conn_label) + + # Create a tuple representing the bond pair, sorted + sorted_bond_pair = tuple(sorted((ref_element, conn_element))) + + # Check if the bond pair is one of the valid pairs + if sorted_bond_pair in all_bond_pairs: + if sorted_bond_pair in bond_pair_data[label]: + bond_pair_data[label][sorted_bond_pair] += 1 + else: + bond_pair_data[label][sorted_bond_pair] = 1 + + return bond_pair_data + + +def get_bond_fraction(bond_pair_data: dict) -> dict[tuple[str, str], float]: + """ + Calculate the fraction of each bond type across all labels. + """ + total_bond_counts: dict[tuple[str, str], float] = {} + total_bonds = 0 + + # Sum up bond counts for each bond type + for bonds in bond_pair_data.values(): + for bond_type, count in bonds.items(): + if bond_type in total_bond_counts: + total_bond_counts[bond_type] += count + else: + total_bond_counts[bond_type] = count + total_bonds += count + + # Calculate fractions + bond_fractions = { + bond_type: round(count / total_bonds, 3) + for bond_type, count in total_bond_counts.items() + } + + return bond_fractions + + +def get_heterogenous_element_pairs( + formula_str: str, +) -> set[tuple[str, str]]: + """ + Generate all possible unique alphabetically sorted heterogenious pairs. + """ + elements = formula_parser.get_unique_elements(formula_str) + + # Generate all possible pairs using combinations ensuring uniqueness + all_pairs = set(combinations(sorted(elements), 2)) + + # 'combinations' already sorts them alphabetically, see the test + return all_pairs + + +def get_homogenous_element_pairs( + formula_str: str, +) -> set[tuple[str, str]]: + """ + Generate all possible sorted homogenous bonding pairs from a formula. + """ + elements = formula_parser.get_unique_elements(formula_str) + # Sort the elements alphabetically + elements.sort() + homogenous_pairs = [(element, element) for element in elements] + return set(homogenous_pairs) + + +def get_all_bond_pairs(formula_str: str) -> set[tuple[str, str]]: + heterogeneous_bond_pairs = get_heterogenous_element_pairs(formula_str) + homogenous_bond_pairs = get_homogenous_element_pairs(formula_str) + return heterogeneous_bond_pairs.union(homogenous_bond_pairs) diff --git a/main.py b/main.py index b0b83bf..0904590 100644 --- a/main.py +++ b/main.py @@ -15,7 +15,7 @@ """ import os -from run import site, system +from run import site, system_analysis def main(): @@ -37,7 +37,8 @@ def main(): # elif choice == "2": # system.run_system_analysis(script_path) - system.run_system_analysis(script_path) + # site.run_site_analysis(script_path) + # system_analysis.run_system_analysis(script_path) if __name__ == "__main__": diff --git a/postprocess/environment/environment_neighbor.py b/postprocess/environment/environment_neighbor.py index a38d06f..4e5cc35 100644 --- a/postprocess/environment/environment_neighbor.py +++ b/postprocess/environment/environment_neighbor.py @@ -110,8 +110,7 @@ def get_all_labels_connections( lengths, angles, ): - print(len(supercell_points)) - print(cutoff_radius) + """ Computes all pair distances per site label. diff --git a/postprocess/system/system_color.py b/postprocess/system/system_color.py index f64a7fe..85dabf4 100644 --- a/postprocess/system/system_color.py +++ b/postprocess/system/system_color.py @@ -13,15 +13,45 @@ def plot_ternary_color_map( - unique_formulas, structure_dict, possible_bond_pairs, output_dir + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, ): """ - Not refactored + This is for saving individual color maps + TODO: Refactor """ + + save_color_map( + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, + is_colors_combined=False, + ) + + save_color_map( + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, + is_colors_combined=True, + ) + + +def save_color_map( + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, + is_colors_combined, +): # Plot the overlayed ternary diagrams fig, ax = plt.subplots() triangulations = [] - transparency = 0.8333 + transparency = 0.3333 + contour_smoothing = 10 mesh_grid_points = 1000 @@ -33,7 +63,6 @@ def plot_ternary_color_map( # Color 6 colors for ternary colors = get_hexagon_vertex_colors(False) - for i, color in enumerate(colors): ternary.add_vertex_labels( corners[0], @@ -58,7 +87,7 @@ def plot_ternary_color_map( formula, structure_dict ) - # Skip formulas with tags (assuming extract_tag function is defined in formula_parser) + # Skip ternary formulas with a tag tag = formula_parser.extract_tag(formula) if tag: continue @@ -98,35 +127,70 @@ def plot_ternary_color_map( y_all_per_bond_type.append(np.sqrt(3) / 2) z_all_per_bond_type.append(1.0) - """ - It is odd that CoIn3 has 3 different structures - All bond fractions are same regardless. - # bond fraction: - # [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0], - # [0.0, 0.0, 0.0, 1.0, 0.0, 0.0], - # [0.0, 0.0, 0.0, 1.0, 0.0, 0.0]] - # structures found: ['IrIn3', 'RuIn3', 'U3Si2'] - # """ + try: + triangulation = mtri.Triangulation( + x_all_per_bond_type, y_all_per_bond_type + ) + triangulations.append(triangulation) - triangulation = mtri.Triangulation( - x_all_per_bond_type, y_all_per_bond_type - ) - triangulations.append(triangulation) + xi, yi = np.meshgrid( + np.linspace(0, 1, mesh_grid_points), + np.linspace(0, np.sqrt(3) / 2, mesh_grid_points), + ) + + except ValueError as e: + print(f"Skipping triangulation/interpolation. {e}") + continue - xi, yi = np.meshgrid( - np.linspace(0, 1, mesh_grid_points), - np.linspace(0, np.sqrt(3) / 2, mesh_grid_points), - ) - # interp = mtri.LinearTriInterpolator(triangulation, z) interp = mtri.CubicTriInterpolator( triangulation, z_all_per_bond_type, kind="geom" ) + zi = interp(xi, yi) # Create a custom color map from white to the specified color custom_color_map = mcolors.LinearSegmentedColormap.from_list( "custom", ["white", color] ) + # Plot individual color maps + if not is_colors_combined: + ax.contourf( + xi, + yi, + zi, + levels=np.linspace(0, 1, contour_smoothing), + cmap=custom_color_map, + alpha=1 - transparency, + ) + bond_pair_string = ( + possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] + ) + + ax.plot( + [corners[0][0], corners[1][0]], + [corners[0][1], corners[1][1]], + "k-", + linewidth=2, + ) + ax.plot( + [corners[1][0], corners[2][0]], + [corners[1][1], corners[2][1]], + "k-", + linewidth=1, + ) + ax.plot( + [corners[2][0], corners[0][0]], + [corners[2][1], corners[0][1]], + "k-", + linewidth=1, + ) + ax.set_axis_off() + ax.set_aspect("equal") + ax.figure.savefig( + join(output_dir, f"color_map_{bond_pair_string}.png"), dpi=300 + ) + ax.cla() + continue ax.contourf( xi, @@ -140,6 +204,17 @@ def plot_ternary_color_map( possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] ) + ternary.add_vertex_labels( + corners[0], + corners[1], + corners[2], + [ + f"{R}-{R}", + f"{M}-{M}", + f"{X}-{X}", + ], + ) + ax.plot( [corners[0][0], corners[1][0]], [corners[0][1], corners[1][1]], @@ -158,140 +233,8 @@ def plot_ternary_color_map( "k-", linewidth=1, ) - ax.set_axis_off() - ax.set_aspect("equal") - ax.figure.savefig( - join(output_dir, f"color_map_{bond_pair_string}.png"), dpi=300 - ) - ax.cla() - - for i, color in enumerate(colors): - formulas = [] - x_all_per_bond_type = [] - y_all_per_bond_type = [] - z_all_per_bond_type = [] - # Loop through each formula - for formula in unique_formulas: - ( - bond_fractions, - _, - ) = system_util.extract_bond_info_per_formula( - formula, structure_dict - ) - - # Skip formulas with tags (assuming extract_tag function is defined in formula_parser) - tag = formula_parser.extract_tag(formula) - if tag: - continue - bond_fractions_first_structure = bond_fractions[0] - ( - A_norm_comp, - B_norm_comp, - C_norm_comp, - ) = formula_parser.get_composition_from_binary_ternary( - formula, (R, M, X) - ) - # Calculate coordinates based on the normalized composition - total = A_norm_comp + B_norm_comp + C_norm_comp - x_coord = 0.5 * (2 * B_norm_comp + C_norm_comp) / total - y_coord = (np.sqrt(3) / 2) * C_norm_comp / total - x_all_per_bond_type.append(x_coord) - y_all_per_bond_type.append(y_coord) - z_all_per_bond_type.append(bond_fractions_first_structure[i]) - formulas.append(formula) - - """ - If it is Er-Er (i=0) or Co-Co (i=2) or In-In (i=4), include (1,0,0), (0,1,0), (0,0,1) - since the vertices have a single bond type only. - """ - - if i == 0: - x_all_per_bond_type.append(0) - y_all_per_bond_type.append(0) - z_all_per_bond_type.append(1.0) - if i == 2: - x_all_per_bond_type.append(1) - y_all_per_bond_type.append(0) - z_all_per_bond_type.append(1.0) - if i == 4: - x_all_per_bond_type.append(0.5) - y_all_per_bond_type.append(np.sqrt(3) / 2) - z_all_per_bond_type.append(1.0) - - """ - It is odd that CoIn3 has 3 different structures - All bond fractions are same regardless. - # bond fraction: - # [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0], - # [0.0, 0.0, 0.0, 1.0, 0.0, 0.0], - # [0.0, 0.0, 0.0, 1.0, 0.0, 0.0]] - # structures found: ['IrIn3', 'RuIn3', 'U3Si2'] - # """ - - triangulation = mtri.Triangulation( - x_all_per_bond_type, y_all_per_bond_type - ) - triangulations.append(triangulation) - - xi, yi = np.meshgrid( - np.linspace(0, 1, mesh_grid_points), - np.linspace(0, np.sqrt(3) / 2, mesh_grid_points), - ) - # interp = mtri.LinearTriInterpolator(triangulation, z) - interp = mtri.CubicTriInterpolator( - triangulation, z_all_per_bond_type, kind="geom" - ) - zi = interp(xi, yi) - - # Create a custom color map from white to the specified color - custom_color_map = mcolors.LinearSegmentedColormap.from_list( - "custom", ["white", color] - ) - - ax.contourf( - xi, - yi, - zi, - levels=np.linspace(0, 1, contour_smoothing), - cmap=custom_color_map, - alpha=1 - transparency, - ) - bond_pair_string = ( - possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] - ) - - ternary.add_vertex_labels( - corners[0], - corners[1], - corners[2], - [ - f"{R}-{R}", - f"{M}-{M}", - f"{X}-{X}", - ], - ) - - ax.plot( - [corners[0][0], corners[1][0]], - [corners[0][1], corners[1][1]], - "k-", - linewidth=2, - ) - ax.plot( - [corners[1][0], corners[2][0]], - [corners[1][1], corners[2][1]], - "k-", - linewidth=1, - ) - ax.plot( - [corners[2][0], corners[0][0]], - [corners[2][1], corners[0][1]], - "k-", - linewidth=1, - ) - - ax.grid(False) - ax.set_axis_off() - ax.set_aspect("equal") # Ensure the axis are of equal size - ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) + ax.grid(False) + ax.set_axis_off() + ax.set_aspect("equal") # Ensure the axis are of equal size + ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) diff --git a/postprocess/system/system_figure.py b/postprocess/system/system_figure.py index 071d2f6..535e88d 100644 --- a/postprocess/system/system_figure.py +++ b/postprocess/system/system_figure.py @@ -257,6 +257,12 @@ def draw_hexagon_for_individual_figure( label_offset = 0.5 formula_font_size = 15 formula_offset = -2.5 + + individuals_dir = os.path.join(output_dir, "individuals") + os.makedirs( + individuals_dir, exist_ok=True + ) # Create the directory if it doesn't exist + for _, structure in enumerate(unique_structure_types): result = system_util.extract_info_per_structure( structure_dict, structure @@ -322,44 +328,60 @@ def draw_hexagon_for_individual_figure( # Saving each hexagon to a file hexagon_filename = f"{formulas[0]}.png" - hexagon_filepath = os.path.join(output_dir, hexagon_filename) + hexagon_filepath = os.path.join(individuals_dir, hexagon_filename) fig.savefig(hexagon_filepath, dpi=300) plt.close(fig) hexagon_image_files.append(hexagon_filepath) - # Generate a composite image of all hexagons - fig, axs = plt.subplots( - nrows=int(np.ceil(len(hexagon_image_files) / 3)), - ncols=3, - figsize=(5, 8), + """ + Save composite figures files + """ + # Constants for the layout + max_images_per_figure = 12 + rows_per_figure = 4 + cols_per_figure = 3 + + # Calculate the number of figures needed + num_figures = int( + np.ceil(len(hexagon_image_files) / max_images_per_figure) ) - axs = axs.flatten() - for ax, hexagon_image in zip(axs, hexagon_image_files): - img = plt.imread(hexagon_image) - ax.imshow(img) - ax.axis("off") + for fig_idx in range(num_figures): + # Calculate the range of images for this figure + start_idx = fig_idx * max_images_per_figure + end_idx = min( + (fig_idx + 1) * max_images_per_figure, len(hexagon_image_files) + ) + current_images = hexagon_image_files[start_idx:end_idx] - # Remove empty subplots - for ax in axs[len(hexagon_image_files) :]: - ax.remove() - - # Give padding for each subplot - plt.subplots_adjust( - left=0.1, - right=0.9, - top=0.85, - bottom=0.15, - wspace=0.2, # Space between subplots, horizontally - hspace=0.0, # Space between subplots, vertically - ) + # Create figure and axes + fig, axs = plt.subplots( + nrows=rows_per_figure, ncols=cols_per_figure, figsize=(5, 8) + ) + axs = axs.flatten() - # Save the composite sheet - composite_filepath = os.path.join(output_dir, "composite_hexagons.png") - fig.savefig(composite_filepath, dpi=300) + # Plot each image in the current set + for ax, hexagon_image in zip(axs, current_images): + img = plt.imread(hexagon_image) + ax.imshow(img) + ax.axis("off") - plt.close(fig) - print(f"Saved individual hexagon images and a composite in {output_dir}") + # Remove unused axes + for ax in axs[len(current_images) :]: + ax.remove() + + # Adjust layout + plt.subplots_adjust( + left=0.1, right=0.9, top=0.85, bottom=0.15, wspace=0.2, hspace=0.0 + ) + + # Save this figure + composite_filepath = os.path.join( + output_dir, f"composite_{fig_idx+1}.png" + ) + fig.savefig(composite_filepath, dpi=300) + plt.close(fig) + print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") def draw_binary_figure( diff --git a/run/coordination.py b/run/coordination.py index 1822ca1..2f42add 100644 --- a/run/coordination.py +++ b/run/coordination.py @@ -1,98 +1,116 @@ -import os -import time -import numpy as np +from coordination import bond from coordination import handler as cn_handler from coordination import calculator as cn_calculator -from coordination import polyhedron as cn_polyhedron -from coordination import structure as cn_structure -from coordination import angle as cn_angle from coordination import geometry_handler as cn_geom_handler from coordination import data_handler -from util import prompt, formula_parser, folder +from util import prompt, formula_parser from preprocess import cif_parser from postprocess.environment import env_util -from preprocess import format from filter import occupancy +from coordination.bond import get_bond_counts, get_bond_fraction +from postprocess.pair_order import order_pair_by_mendeleev def run_coordination(file_path_list): for file_path in file_path_list: - ( - _, - formula, - _, - _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - - all_labels_connections = cn_handler.get_connected_points( - file_path, cut_off_radius=10.0 - ) + connections_CN, formula = get_CN_connections(file_path) - """ - Step 1. Get connection dict data for URhIn with cutoff distance of 10 - """ - shortest_dists_per_pair = ( - env_util.get_pair_distances_dict_for_binary_ternary( - all_labels_connections, formula - ) - ) - """ - Step 2. Get 4 radius sum types - """ +def get_CN_connections(file_path): + ( + _, + formula, + _, + _, + ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - block = cif_parser.get_cif_block(file_path) + all_labels_connections = cn_handler.get_connected_points( + file_path, cut_off_radius=10.0 + ) - cif_loop_values = cif_parser.get_loop_values( - block, cif_parser.get_loop_tags() + """ + Step 1. Get connection dict data for URhIn with cutoff distance of 10 + """ + shortest_dists_per_pair = ( + env_util.get_pair_distances_dict_for_binary_ternary( + all_labels_connections, formula ) - # Get atomic site mixing info -> String + ) - # Check 1. only binary and ternary are possible - num_of_elements = formula_parser.get_num_element(formula) + """ + Step 2. Get 4 radius sum types + """ - # Check 1. For CIF and Pauling, check that the elements exist - rad_sum = data_handler.compute_rad_sum( - formula, shortest_dists_per_pair - ) - is_rad_data_available = data_handler.check_element_exist_in_rad_data( - formula - ) + block = cif_parser.get_cif_block(file_path) - # Check 2. Atomic mixing is 4, full occupacny - atom_site_mixing_file_type = occupancy.get_atom_site_mixing_info( - cif_loop_values - ) - max_gaps_per_label = None - """ - Step 3. Find coordination number with 4 method - """ - if ( - atom_site_mixing_file_type == "4" - and is_rad_data_available - and num_of_elements == 3 - or num_of_elements == 2 - ): - max_gaps_per_label = ( - cn_calculator.compute_normalized_dists_with_methods( - rad_sum, all_labels_connections - ) - ) - else: - max_gaps_per_label = cn_calculator.compute_normalized_dists( + cif_loop_values = cif_parser.get_loop_values( + block, cif_parser.get_loop_tags() + ) + # Get atomic site mixing info -> String + + # Check 1. only binary and ternary are possible + num_of_elements = formula_parser.get_num_element(formula) + + # Check 1. For CIF and Pauling, check that the elements exist + rad_sum = data_handler.compute_rad_sum(formula, shortest_dists_per_pair) + is_rad_data_available = data_handler.check_element_exist_in_rad_data( + formula + ) + + # Check 2. Atomic mixing is 4, full occupacny + atom_site_mixing_file_type = occupancy.get_atom_site_mixing_info( + cif_loop_values + ) + max_gaps_per_label = None + + """ + Step 3. Find coordination number with 4 method + """ + if ( + atom_site_mixing_file_type == "4" + and is_rad_data_available + and num_of_elements == 3 + or num_of_elements == 2 + ): + max_gaps_per_label = ( + cn_calculator.compute_normalized_dists_with_methods( rad_sum, all_labels_connections ) - """ - Step 4. Find the best polyhedron from each label - """ - best_polyhedrons = cn_geom_handler.find_best_polyhedron( - max_gaps_per_label, all_labels_connections ) - - prompt.print_dict_in_json(best_polyhedrons) - """ - Step 5. Filter connected points based on CN - """ - CN_connections = cn_geom_handler.get_CN_connections( - best_polyhedrons, all_labels_connections + else: + max_gaps_per_label = cn_calculator.compute_normalized_dists( + rad_sum, all_labels_connections ) + """ + Step 4. Find the best polyhedron from each label + """ + best_polyhedrons = cn_geom_handler.find_best_polyhedron( + max_gaps_per_label, all_labels_connections + ) + + prompt.print_dict_in_json(best_polyhedrons) + + """ + Step 5. Filter connected points based on CN + """ + CN_connections = cn_geom_handler.get_CN_connections( + best_polyhedrons, all_labels_connections + ) + + return CN_connections + + +def get_CN_bond_fractions_sorted(connections_CN): + formula = "ErInCo" + bond_pair_data = get_bond_counts(formula, connections_CN) + + bond_fractions = get_bond_fraction(bond_pair_data) + # Transform keys using the order_pair_by_mendeleev function + transformed_bond_fractions = { + order_pair_by_mendeleev(key): value + for key, value in bond_fractions.items() + } + + # Sort the dictionary by keys + sorted_bond_fractions = dict(sorted(transformed_bond_fractions.items())) + return sorted_bond_fractions diff --git a/run/system_analysis.py b/run/system_analysis.py index 0c765f2..a64241a 100644 --- a/run/system_analysis.py +++ b/run/system_analysis.py @@ -23,21 +23,14 @@ def run_system_analysis(script_path): for idx, dir_path in enumerate(dir_paths, start=1): prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) - process_system_analysis_by_folder(dir_path) + generate_site_data(dir_path) + conduct_system_analysis(dir_path) -def process_system_analysis_by_folder(dir_path): +def generate_site_data(dir_path): format.preprocess_move_files_based_on_format_error(dir_path) file_path_list = folder.get_file_path_list(dir_path) - - folder_name = os.path.basename(dir_path) - - json_file_path = os.path.join( - dir_path, "output", f"{folder_name}_site_pairs.json" - ) - updated_json_file_path = ( - f"{dir_path}/output/updated_{folder_name}_site_pairs.json" - ) + json_file_path = get_json_file_path(dir_path) overall_start_time = time.perf_counter() ( @@ -54,14 +47,20 @@ def process_system_analysis_by_folder(dir_path): log_list, overall_start_time, ) + return json_file_path - # Read the JSON file - with open(json_file_path, "r") as file: - bond_data = json.load(file) +def conduct_system_analysis(dir_path): """ Step 1. Update JSON with formula and structural info """ + json_file_path = get_json_file_path(dir_path) + + # Read the JSON file + updated_json_file_path = get_updated_json_file_path(dir_path) + + with open(json_file_path, "r") as file: + bond_data = json.load(file) ( updated_data, @@ -69,7 +68,6 @@ def process_system_analysis_by_folder(dir_path): unique_structure_types, unique_formulas, ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) - system_util.write_json_data(updated_json_file_path, updated_data) output_dir = folder.create_folder_under_output_dir( @@ -103,20 +101,15 @@ def process_system_analysis_by_folder(dir_path): """ Step 4. Generate hexagonal figures and color maps """ - # prompt.print_dict_in_json(structure_dict) - # Check whether binary or ternary is_single_binary = system_util.get_is_single_binary(updated_json_file_path) - is_double_binary = system_util.get_is_double_binary(updated_json_file_path) - is_ternary = system_util.get_is_ternary(updated_json_file_path) - is_binary_ternary_combined = system_util.get_is_binary_ternary_combined( updated_json_file_path ) - # Draw individual hexagon + # Draw individual system_figure.draw_hexagon_for_individual_figure( structure_dict, unique_structure_types, @@ -132,12 +125,12 @@ def process_system_analysis_by_folder(dir_path): is_binary_ternary_combined, ) - # system_color.plot_ternary_color_map( - # unique_formulas, - # structure_dict, - # possible_bond_pairs, - # output_dir, - # ) + system_color.plot_ternary_color_map( + unique_formulas, + structure_dict, + possible_bond_pairs, + output_dir, + ) # Plot binary if is_single_binary or is_double_binary: @@ -148,3 +141,19 @@ def process_system_analysis_by_folder(dir_path): output_dir, is_single_binary, ) + + +def get_json_file_path(dir_path): + folder_name = os.path.basename(dir_path) + json_file_path = os.path.join( + dir_path, "output", f"{folder_name}_site_pairs.json" + ) + return json_file_path + + +def get_updated_json_file_path(dir_path): + folder_name = os.path.basename(dir_path) + updated_json_file_path = ( + f"{dir_path}/output/updated_{folder_name}_site_pairs.json" + ) + return updated_json_file_path diff --git a/test-coordination.py b/test-coordination.py index 861ead6..2fc8a41 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -16,17 +16,6 @@ from preprocess import format format.preprocess_move_files_based_on_format_error("20250604_CN_4_methods") -# file_path = "20250604_CN_4_methods/URhIn.cif" - -# file_path = "20250604_CN_4_methods/457848.cif" -# file_path = "20250604_CN_4_methods/251552.cif" # Hf2Ni -# file_path = "20240610_CN_12_14/1941929_CN14.cif" - -# New set of test files -# file_path = "20240610_CN_12_14/1941929_CN14.cif" -# file_path = "20240610_CN_12_14/1965503_CN12_anti.cif" -# file_path = "20240610_CN_12_14/1124275_CN12.cif" -# file_path = "20240610_CN_12_14/301467_CN12_distorted.cif" file_path = "20240610_CN_12_14/528296_CN12_not_easy.cif" _, formula, _, cif_id = cif_parser.get_phase_tag_formula_id_from_third_line( diff --git a/test-unary-rad.py b/test-unary-rad.py index 16d9f97..68eb87e 100644 --- a/test-unary-rad.py +++ b/test-unary-rad.py @@ -15,7 +15,7 @@ connected_points_group = [] file_paths = folder.get_file_path_list(cif_dir) for file_path in file_paths: - connected_points = cn_handler.get_connected_points(file_path) + connected_points = cn_handler.get_connected_points(file_path, 10.0) connected_points_group.append(connected_points) """ diff --git a/20240612_ternary_only/1956508.cif b/tests/coordination/data/Er3Co2In4.cif similarity index 100% rename from 20240612_ternary_only/1956508.cif rename to tests/coordination/data/Er3Co2In4.cif diff --git a/20240612_ternary_only/1955204.cif b/tests/coordination/data/URhIn.cif similarity index 58% rename from 20240612_ternary_only/1955204.cif rename to tests/coordination/data/URhIn.cif index 446180b..433e233 100644 --- a/20240612_ternary_only/1955204.cif +++ b/tests/coordination/data/URhIn.cif @@ -1,51 +1,51 @@ ############################################################################## # # -# Co-Er # Er2Co17 hex # 1955204 # +# In-Rh-U # URhIn rt # 380981 # # # ############################################################################## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # +# Release 2022/23 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # # # # This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # +# University of Alberta, Chemistry Department, 1-5 Installations License # # # ############################################################################## -data_1955204 -_audit_creation_date 2024-05-31 +data_380981 +_audit_creation_date 2023-07-02 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1955204 -_database_code_PDF ? +#_database_code_PCD 380981 +_database_code_PDF 04-002-7389 # Entry summary -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' +_chemical_formula_structural 'U Rh In' +_chemical_formula_sum 'In Rh U' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 +_chemical_name_structure_type ZrNiAl,hP9,189 +_chemical_formula_weight 455.8 # Bibliographic data _publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +'Magnetic structures of some UTM compounds' _journal_coden_ASTM JMMMDC _journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 +_journal_year 1995 +_journal_volume 140/144 +_journal_page_first 1377 +_journal_page_last 1378 _journal_language English loop_ _publ_author_name @@ -56,50 +56,39 @@ loop_ # Standardized crystallographic data -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 +_cell_length_a 7.476 +_cell_length_b 7.476 +_cell_length_c 3.881 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 487.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' +_cell_volume 187.9 +_cell_formula_units_Z 3 +_space_group_IT_number 189 +_space_group_name_H-M_alt 'P -6 2 m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' + 2 '-x+y, -x, -z' 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' + 4 '-x, -x+y, -z' + 5 '-x, -x+y, z' + 6 '-y, x-y, -z' + 7 '-y, x-y, z' + 8 'x, y, -z' + 9 'x-y, -y, -z' + 10 'x-y, -y, z' + 11 'y, x, -z' + 12 'y, x, z' # Atomic positions taken from type-defining entry loop_ _atom_type_symbol - Co - Er + In + U + Rh loop_ _atom_site_label _atom_site_type_symbol @@ -109,22 +98,20 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 + In1 In 3 g 0.2505 0 0.5 1 + U1 U 3 f 0.5925 0 0 1 + Rh1 Rh 2 d 0.333333 0.666667 0.5 1 + Rh2 Rh 1 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 +_exptl_crystal_density_diffrn 12.09 _cell_measurement_temperature ? -_cell_measurement_radiation X-rays +_cell_measurement_radiation neutrons _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device ? +_diffrn_measurement_device 'automatic diffractometer' _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -136,5 +123,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1955204 +# End of data set 380981 diff --git a/tests/coordination/test_coordination.py b/tests/coordination/test_coordination.py new file mode 100644 index 0000000..bca11b8 --- /dev/null +++ b/tests/coordination/test_coordination.py @@ -0,0 +1,19 @@ +from util import prompt +from run.coordination import get_CN_connections, get_CN_bond_fractions_sorted +import pytest + + +@pytest.mark.fast +def test_process_single_file(): + file_path = "tests/coordination/data/Er3Co2In4.cif" + connections_CN = get_CN_connections(file_path) + bond_fracitons = get_CN_bond_fractions_sorted(connections_CN) + assert bond_fracitons == { + ("Er", "Er"): 0.065, + ("Er", "Co"): 0.194, + ("Co", "Co"): 0.065, + ("Co", "In"): 0.194, + ("In", "In"): 0.161, + ("Er", "In"): 0.323, + } + assert False diff --git a/20240611_binary_2_unique_elements/1955204.cif b/tests/system/data/20240612_ternary_only/1803318.cif similarity index 58% rename from 20240611_binary_2_unique_elements/1955204.cif rename to tests/system/data/20240612_ternary_only/1803318.cif index 446180b..36dfbc6 100644 --- a/20240611_binary_2_unique_elements/1955204.cif +++ b/tests/system/data/20240612_ternary_only/1803318.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er # Er2Co17 hex # 1955204 # +# Co-Er-In # Er14Co2In3 # 1803318 # # # ############################################################################## # # @@ -18,34 +18,36 @@ # # ############################################################################## -data_1955204 -_audit_creation_date 2024-05-31 +data_1803318 +_audit_creation_date 2024-03-05 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1955204 -_database_code_PDF ? +#_database_code_PCD 1803318 +_database_code_PDF 04-008-5411 # Entry summary -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' +_chemical_formula_structural 'Er~14~ Co~2~ In~3~' +_chemical_formula_sum 'Co2 Er14 In3' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 +_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 +_chemical_formula_weight 2804.0 # Bibliographic data _publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 +; +Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) +; +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1992 +_journal_volume 37 +_journal_page_first 178 +_journal_page_last 180 _journal_language English loop_ _publ_author_name @@ -56,50 +58,43 @@ loop_ # Standardized crystallographic data -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 +_cell_length_a 9.413 +_cell_length_b 9.413 +_cell_length_c 22.793 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' +_cell_angle_gamma 90 +_cell_volume 2019.6 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' # Atomic positions taken from type-defining entry loop_ _atom_type_symbol - Co Er + In + Co loop_ _atom_site_label _atom_site_type_symbol @@ -109,22 +104,26 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 + Er1 Er 16 h 0.0625 0.0658 0.3955 1 + Er2 Er 8 g 0.25 0.0603 0.0314 1 + In1 In 8 g 0.25 0.0907 0.6445 1 + Co1 Co 8 g 0.25 0.5354 0.3114 1 + Er3 Er 8 g 0.25 0.5467 0.1955 1 + Er4 Er 8 g 0.25 0.5595 0.5155 1 + Er5 Er 8 f 0.5612 0.4388 0.25 1 + Er6 Er 4 d 0.25 0.25 0.2873 1 + Er7 Er 4 c 0.75 0.25 0.1457 1 + In2 In 4 c 0.75 0.25 0.5928 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 +_exptl_crystal_density_diffrn 9.22 _cell_measurement_temperature ? _cell_measurement_radiation X-rays _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device ? +_diffrn_measurement_device 'automatic diffractometer' _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -136,5 +135,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1955204 +# End of data set 1803318 diff --git a/20240519_ternary_backup/1929933.cif b/tests/system/data/20240612_ternary_only/1803512.cif similarity index 60% rename from 20240519_ternary_backup/1929933.cif rename to tests/system/data/20240612_ternary_only/1803512.cif index 267f694..62953a6 100644 --- a/20240519_ternary_backup/1929933.cif +++ b/tests/system/data/20240612_ternary_only/1803512.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Er-In # ErIn3 # 1929933 # +# Co-Er-In # Er10Co9In20 # 1803512 # # # ############################################################################## # # @@ -18,34 +18,34 @@ # # ############################################################################## -data_1929933 -_audit_creation_date 2024-05-31 +data_1803512 +_audit_creation_date 2024-03-05 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1929933 -_database_code_PDF ? +#_database_code_PCD 1803512 +_database_code_PDF 04-008-5521 # Entry summary -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 # Bibliographic data _publ_section_title -'Low temperature properties of some RIn~3~ compounds' +'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' _journal_coden_ASTM JALCEU _journal_name_full 'J. Alloys Compd.' -_journal_year 2009 -_journal_volume 472 -_journal_page_first 24 -_journal_page_last 29 +_journal_year 1998 +_journal_volume 280 +_journal_page_first 199 +_journal_page_last 203 _journal_language English loop_ _publ_author_name @@ -56,71 +56,43 @@ loop_ # Standardized crystallographic data -_cell_length_a 4.5658 -_cell_length_b 4.5658 -_cell_length_c 4.5658 +_cell_length_a 13.253 +_cell_length_b 13.253 +_cell_length_c 9.078 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 95.2 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' +_cell_volume 1594.5 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + loop_ _atom_type_symbol - In Er + Co + In loop_ _atom_site_label _atom_site_type_symbol @@ -130,15 +102,25 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 + Er1 Er 8 j 0.0462 0.0462 0.2334 1 + Co1 Co 8 j 0.0948 0.0948 0.6003 1 + In1 In 8 j 0.618 0.618 0.0899 1 + Co2 Co 8 i 0.25 0.0272 0.0899 1 + In2 In 8 i 0.25 0.0824 0.406 1 + Er2 Er 8 i 0.25 0.5277 0.7324 1 + In3 In 8 i 0.25 0.6346 0.2659 1 + In4 In 8 h 0.4036 0.5964 0.5 1 + In5 In 8 g 0.3793 0.6207 0 1 + Er3 Er 2 c 0.25 0.25 0.1382 1 + Er4 Er 2 c 0.25 0.25 0.6696 1 + Co3 Co 2 b 0.75 0.25 0.5 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.93 +_exptl_crystal_density_diffrn 9.37 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device 'automatic diffractometer' @@ -153,5 +135,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1929933 +# End of data set 1803512 diff --git a/tests/system/data/20240612_ternary_only/1955204.cif b/tests/system/data/20240612_ternary_only/1955204.cif deleted file mode 100644 index 446180b..0000000 --- a/tests/system/data/20240612_ternary_only/1955204.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1955204 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955204 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955204 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1955204 - diff --git a/tests/system/data/20240612_ternary_only/1956508.cif b/tests/system/data/20240612_ternary_only/1956508.cif deleted file mode 100644 index a472512..0000000 --- a/tests/system/data/20240612_ternary_only/1956508.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er3Co2In4 # 1956508 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1956508 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1956508 -_database_code_PDF 04-025-9886 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' -_chemical_formula_sum 'Co1.87 Er3 In4' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 -_chemical_formula_weight 1071.3 - -# Bibliographic data - -_publ_section_title -'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' -_journal_coden_ASTM PHTRDP -_journal_name_full 'Phase Transitions' -_journal_year 2018 -_journal_volume 91 -_journal_page_first 111 -_journal_page_last 117 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.8424 -_cell_length_b 7.8424 -_cell_length_c 3.5798 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 190.7 -_cell_formula_units_Z 1 -_space_group_IT_number 174 -_space_group_name_H-M_alt 'P -6' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-y, x-y, -z' - 5 '-y, x-y, z' - 6 'x, y, -z' -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er Er 3 k 0.2939 0.2494 0.5 1 - In2 In 3 j 0.0761 0.4127 0 1 - In1 In 1 e 0.666667 0.333333 0 1 - Co2 Co 1 d 0.333333 0.666667 0.5 0.87 - Co1 Co 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -PANalytical X'Pert MPD -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.101 -_pd_proc_ls_proof_wR_factor 0.132 -_refine_ls_R_I_factor 0.077 - -# End of data set 1956508 - diff --git a/tests/system/test_system.py b/tests/system/test_system.py index ea65368..a81add5 100644 --- a/tests/system/test_system.py +++ b/tests/system/test_system.py @@ -5,18 +5,27 @@ @pytest.mark.slow def test_system_analysis(): - # # 20240611_binary_2_unique_elements - # dir_path = "tests/system/data/20240611_binary_2_unique_elements" - # system_analysis.process_system_analysis_by_folder(dir_path) + # 20240611_binary_2_unique_elements + dir_path = "tests/system/data/20240611_binary_2_unique_elements" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) - # # 20240611_binary_3_unique_elements - # dir_path = "tests/system/data/20240611_binary_3_unique_elements" - # system_analysis.process_system_analysis_by_folder(dir_path) + # 20240611_binary_3_unique_elements + dir_path = "tests/system/data/20240611_binary_3_unique_elements" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) - # 20240611_ternary_binary_cobined + # 20240611_ternary_binary_combined dir_path = "tests/system/data/20240611_ternary_binary_combined" - system_analysis.process_system_analysis_by_folder(dir_path) + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) - # # 20240612_ternary_only - # dir_path = "tests/system/data/20240612_ternary_only" - # system_analysis.process_system_analysis_by_folder(dir_path) + # 20240612_ternary_only + dir_path = "tests/system/data/20240612_ternary_only" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) + + # 20240531_ErCoIn_ternary_binary (~160 files) + dir_path = "tests/system/data/20240531_ErCoIn_ternary_binary" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) From a8fd958b3eb8234887f003f9f60704fb462ba94b Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 17 Jun 2024 20:04:32 -0400 Subject: [PATCH 14/35] Implement coordination as option 3 --- 20240616_cifkit_test/300159.cif | 148 +++++++ 20240616_cifkit_test/300161.cif | 148 +++++++ .../300162.cif | 124 +++--- .../300163.cif | 123 +++--- 20240616_cifkit_test/300164.cif | 148 +++++++ 20240616_cifkit_test/300169.cif | 148 +++++++ CN_connections_20240616_cifkit_test.xlsx | Bin 0 -> 11868 bytes coordination/angle.py | 24 +- coordination/bond.py | 105 ----- coordination/calculator.py | 143 ------- coordination/count.py | 26 -- coordination/data.py | 141 ------- coordination/data_handler.py | 87 ---- coordination/geometry.py | 78 ---- coordination/geometry_handler.py | 85 ---- coordination/handler.py | 39 -- coordination/optimize.py | 232 ----------- coordination/polyhedron.py | 378 +++++++++++++----- coordination/structure.py | 26 +- coordination/unary.py | 27 +- element_values.xlsx | Bin 0 -> 5680 bytes filter/occupancy.py | 92 +++-- main.py | 20 +- plot-histogram.py | 57 ++- postprocess/bond.py | 134 +++++-- postprocess/bond_missing.py | 23 +- postprocess/environment/env_util.py | 125 ------ .../environment/environment_neighbor.py | 168 -------- postprocess/environment/environment_output.py | 71 +++- postprocess/excel.py | 46 ++- postprocess/histogram.py | 92 ++++- postprocess/pair_order.py | 4 +- postprocess/system/figure/binary.py | 9 +- postprocess/system/figure/color.py | 9 +- postprocess/system/figure/hexagon.py | 85 +++- postprocess/system/figure/ternary.py | 49 ++- postprocess/system/system_color.py | 60 ++- postprocess/system/system_excel.py | 111 +++-- postprocess/system/system_figure.py | 241 +++++++---- postprocess/system/system_handler.py | 18 +- postprocess/system/system_util.py | 194 ++++++--- postprocess/writer.py | 58 ++- preprocess/cif_editor.py | 104 +++-- preprocess/cif_parser.py | 75 +++- preprocess/cif_parser_handler.py | 16 +- preprocess/format.py | 102 +++-- preprocess/supercell.py | 90 +++-- preprocess/supercell_handler.py | 8 +- rad_value.py | 67 ++++ radii.xlsx | Bin 0 -> 10884 bytes run/coordination.py | 225 ++++++----- run/site.py | 128 ++++-- run/system_analysis.py | 54 ++- test-CN-output.py | 109 +++++ test-coordination.py | 87 +--- test-polyhedron.py | 16 +- test-unary-rad.py | 22 +- tests/conftest.py | 48 ++- tests/coordination/test_coordination.py | 9 +- tests/coordination/test_optimize.py | 13 + tests/filter/test_occupancy.py | 105 +++-- tests/postprocess/test_pair_order.py | 58 ++- tests/preprocess/test_cif_parser.py | 16 +- tests/system/test_system.py | 8 +- tests/system/test_system_util.py | 24 +- util/data.py | 4 +- util/folder.py | 117 ++++-- util/formula_parser.py | 59 ++- util/prompt.py | 50 ++- util/sort.py | 5 +- util/string_parser.py | 4 +- util/unit.py | 7 +- 72 files changed, 3233 insertions(+), 2293 deletions(-) create mode 100644 20240616_cifkit_test/300159.cif create mode 100644 20240616_cifkit_test/300161.cif rename 1955204.cif => 20240616_cifkit_test/300162.cif (56%) rename 1956508.cif => 20240616_cifkit_test/300163.cif (52%) create mode 100644 20240616_cifkit_test/300164.cif create mode 100644 20240616_cifkit_test/300169.cif create mode 100644 CN_connections_20240616_cifkit_test.xlsx delete mode 100644 coordination/bond.py delete mode 100644 coordination/calculator.py delete mode 100644 coordination/count.py delete mode 100644 coordination/data.py delete mode 100644 coordination/data_handler.py delete mode 100644 coordination/geometry.py delete mode 100644 coordination/geometry_handler.py delete mode 100644 coordination/handler.py delete mode 100644 coordination/optimize.py create mode 100644 element_values.xlsx delete mode 100644 postprocess/environment/env_util.py delete mode 100644 postprocess/environment/environment_neighbor.py create mode 100644 rad_value.py create mode 100644 radii.xlsx create mode 100644 test-CN-output.py create mode 100644 tests/coordination/test_optimize.py diff --git a/20240616_cifkit_test/300159.cif b/20240616_cifkit_test/300159.cif new file mode 100644 index 0000000..3b0adc5 --- /dev/null +++ b/20240616_cifkit_test/300159.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Eu-Ge-Rh # EuRh2Ge2 # 300159 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_300159 +_audit_creation_date 2024-02-24 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 300159 +_database_code_PDF 04-001-3808 + +# Entry summary + +_chemical_formula_structural 'Eu Rh~2~ Ge~2~' +_chemical_formula_sum 'Eu Ge2 Rh2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 +_chemical_formula_weight 503.0 + +# Bibliographic data + +_publ_section_title +; +De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1985 +_journal_volume 113 +_journal_page_first 231 +_journal_page_last 237 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.164 +_cell_length_b 4.164 +_cell_length_c 10.601 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 183.8 +_cell_formula_units_Z 2 +_space_group_IT_number 139 +_space_group_name_H-M_alt 'I 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1/2-z' + 21 '1/2-x, 1/2+y, 1/2+z' + 22 '1/2-y, 1/2-x, 1/2-z' + 23 '1/2-y, 1/2-x, 1/2+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1/2-z' + 27 '1/2+x, 1/2-y, 1/2+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1/2-z' + 32 '1/2+y, 1/2+x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Ge + Rh + Eu +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ge1 Ge 4 e 0 0 0.387 1 + Rh1 Rh 4 d 0 0.5 0.25 1 + Eu1 Eu 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.09 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 300159 + diff --git a/20240616_cifkit_test/300161.cif b/20240616_cifkit_test/300161.cif new file mode 100644 index 0000000..cc95ae6 --- /dev/null +++ b/20240616_cifkit_test/300161.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Ge-Nd-Rh # NdRh2Ge2 # 300161 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_300161 +_audit_creation_date 2024-02-25 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 300161 +_database_code_PDF 04-001-3810 + +# Entry summary + +_chemical_formula_structural 'Nd Rh~2~ Ge~2~' +_chemical_formula_sum 'Ge2 Nd Rh2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 +_chemical_formula_weight 495.2 + +# Bibliographic data + +_publ_section_title +; +De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1985 +_journal_volume 113 +_journal_page_first 231 +_journal_page_last 237 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.143 +_cell_length_b 4.143 +_cell_length_c 10.408 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 178.6 +_cell_formula_units_Z 2 +_space_group_IT_number 139 +_space_group_name_H-M_alt 'I 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1/2-z' + 21 '1/2-x, 1/2+y, 1/2+z' + 22 '1/2-y, 1/2-x, 1/2-z' + 23 '1/2-y, 1/2-x, 1/2+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1/2-z' + 27 '1/2+x, 1/2-y, 1/2+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1/2-z' + 32 '1/2+y, 1/2+x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Ge + Rh + Nd +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ge1 Ge 4 e 0 0 0.387 1 + Rh1 Rh 4 d 0 0.5 0.25 1 + Nd1 Nd 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.21 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 300161 + diff --git a/1955204.cif b/20240616_cifkit_test/300162.cif similarity index 56% rename from 1955204.cif rename to 20240616_cifkit_test/300162.cif index 446180b..08b44b7 100644 --- a/1955204.cif +++ b/20240616_cifkit_test/300162.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er # Er2Co17 hex # 1955204 # +# Ge-Pr-Rh # PrRh2Ge2 # 300162 # # # ############################################################################## # # @@ -18,35 +18,37 @@ # # ############################################################################## -data_1955204 -_audit_creation_date 2024-05-31 +data_300162 +_audit_creation_date 2024-02-25 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1955204 -_database_code_PDF ? +#_database_code_PCD 300162 +_database_code_PDF 04-001-3811 # Entry summary -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' +_chemical_formula_structural 'Pr Rh~2~ Ge~2~' +_chemical_formula_sum 'Ge2 Pr Rh2' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 +_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 +_chemical_formula_weight 491.9 # Bibliographic data _publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 -_journal_language English +; +De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1985 +_journal_volume 113 +_journal_page_first 231 +_journal_page_last 237 +_journal_language French loop_ _publ_author_name _publ_author_address @@ -56,50 +58,59 @@ loop_ # Standardized crystallographic data -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 +_cell_length_a 4.147 +_cell_length_b 4.147 +_cell_length_c 10.436 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.8 +_cell_angle_gamma 90 +_cell_volume 179.5 _cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' +_space_group_IT_number 139 +_space_group_name_H-M_alt 'I 4/m m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1/2-z' + 21 '1/2-x, 1/2+y, 1/2+z' + 22 '1/2-y, 1/2-x, 1/2-z' + 23 '1/2-y, 1/2-x, 1/2+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1/2-z' + 27 '1/2+x, 1/2-y, 1/2+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1/2-z' + 32 '1/2+y, 1/2+x, 1/2+z' # Atomic positions taken from type-defining entry loop_ _atom_type_symbol - Co - Er + Ge + Rh + Pr loop_ _atom_site_label _atom_site_type_symbol @@ -109,22 +120,19 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 + Ge1 Ge 4 e 0 0 0.387 1 + Rh1 Rh 4 d 0 0.5 0.25 1 + Pr1 Pr 2 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 9.10 _cell_measurement_temperature ? -_cell_measurement_radiation X-rays +_cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device ? +_diffrn_measurement_device 'Guinier film' _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -136,5 +144,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1955204 +# End of data set 300162 diff --git a/1956508.cif b/20240616_cifkit_test/300163.cif similarity index 52% rename from 1956508.cif rename to 20240616_cifkit_test/300163.cif index a472512..3c0bcda 100644 --- a/1956508.cif +++ b/20240616_cifkit_test/300163.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er-In # Er3Co2In4 # 1956508 # +# Ge-Ru-Tb # TbRu2Ge2 # 300163 # # # ############################################################################## # # @@ -18,35 +18,37 @@ # # ############################################################################## -data_1956508 -_audit_creation_date 2024-03-05 +data_300163 +_audit_creation_date 2024-02-25 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1956508 -_database_code_PDF 04-025-9886 +#_database_code_PCD 300163 +_database_code_PDF 04-001-3812 # Entry summary -_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' -_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_formula_structural 'Tb Ru~2~ Ge~2~' +_chemical_formula_sum 'Ge2 Ru2 Tb' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 -_chemical_formula_weight 1071.3 +_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 +_chemical_formula_weight 506.2 # Bibliographic data _publ_section_title -'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' -_journal_coden_ASTM PHTRDP -_journal_name_full 'Phase Transitions' -_journal_year 2018 -_journal_volume 91 -_journal_page_first 111 -_journal_page_last 117 -_journal_language English +; +De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1985 +_journal_volume 113 +_journal_page_first 231 +_journal_page_last 237 +_journal_language French loop_ _publ_author_name _publ_author_address @@ -56,30 +58,59 @@ loop_ # Standardized crystallographic data -_cell_length_a 7.8424 -_cell_length_b 7.8424 -_cell_length_c 3.5798 +_cell_length_a 4.221 +_cell_length_b 4.221 +_cell_length_c 9.879 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 190.7 -_cell_formula_units_Z 1 -_space_group_IT_number 174 -_space_group_name_H-M_alt 'P -6' +_cell_angle_gamma 90 +_cell_volume 176 +_cell_formula_units_Z 2 +_space_group_IT_number 139 +_space_group_name_H-M_alt 'I 4/m m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-y, x-y, -z' - 5 '-y, x-y, z' - 6 'x, y, -z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1/2-z' + 21 '1/2-x, 1/2+y, 1/2+z' + 22 '1/2-y, 1/2-x, 1/2-z' + 23 '1/2-y, 1/2-x, 1/2+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1/2-z' + 27 '1/2+x, 1/2-y, 1/2+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1/2-z' + 32 '1/2+y, 1/2+x, 1/2+z' + +# Atomic positions taken from type-defining entry + loop_ _atom_type_symbol - Er - In - Co + Ge + Ru + Tb loop_ _atom_site_label _atom_site_type_symbol @@ -89,37 +120,29 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Er Er 3 k 0.2939 0.2494 0.5 1 - In2 In 3 j 0.0761 0.4127 0 1 - In1 In 1 e 0.666667 0.333333 0 1 - Co2 Co 1 d 0.333333 0.666667 0.5 0.87 - Co1 Co 1 a 0 0 0 1 + Ge1 Ge 4 e 0 0 0.387 1 + Ru1 Ru 4 d 0 0.5 0.25 1 + Tb1 Tb 2 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.33 +_exptl_crystal_density_diffrn 9.55 _cell_measurement_temperature ? _cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -PANalytical X'Pert MPD -; -_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? _diffrn_reflns_number ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' +_computing_structure_solution ? _refine_ls_number_parameters ? _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.101 -_pd_proc_ls_proof_wR_factor 0.132 -_refine_ls_R_I_factor 0.077 -# End of data set 1956508 +# End of data set 300163 diff --git a/20240616_cifkit_test/300164.cif b/20240616_cifkit_test/300164.cif new file mode 100644 index 0000000..38206fb --- /dev/null +++ b/20240616_cifkit_test/300164.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Gd-Ge-Ru # GdRu2Ge2 # 300164 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_300164 +_audit_creation_date 2024-02-24 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 300164 +_database_code_PDF 04-001-3813 + +# Entry summary + +_chemical_formula_structural 'Gd Ru~2~ Ge~2~' +_chemical_formula_sum 'Gd Ge2 Ru2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 +_chemical_formula_weight 504.6 + +# Bibliographic data + +_publ_section_title +; +De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1985 +_journal_volume 113 +_journal_page_first 231 +_journal_page_last 237 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.231 +_cell_length_b 4.231 +_cell_length_c 9.895 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 177.1 +_cell_formula_units_Z 2 +_space_group_IT_number 139 +_space_group_name_H-M_alt 'I 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1/2-z' + 21 '1/2-x, 1/2+y, 1/2+z' + 22 '1/2-y, 1/2-x, 1/2-z' + 23 '1/2-y, 1/2-x, 1/2+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1/2-z' + 27 '1/2+x, 1/2-y, 1/2+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1/2-z' + 32 '1/2+y, 1/2+x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Ge + Ru + Gd +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ge1 Ge 4 e 0 0 0.387 1 + Ru1 Ru 4 d 0 0.5 0.25 1 + Gd1 Gd 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.46 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 300164 + diff --git a/20240616_cifkit_test/300169.cif b/20240616_cifkit_test/300169.cif new file mode 100644 index 0000000..fb44b94 --- /dev/null +++ b/20240616_cifkit_test/300169.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Ge-La-Ru # LaRu2Ge2 # 300169 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_300169 +_audit_creation_date 2024-02-25 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 300169 +_database_code_PDF 04-001-3818 + +# Entry summary + +_chemical_formula_structural 'La Ru~2~ Ge~2~' +_chemical_formula_sum 'Ge2 La Ru2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 +_chemical_formula_weight 486.2 + +# Bibliographic data + +_publ_section_title +; +De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1985 +_journal_volume 113 +_journal_page_first 231 +_journal_page_last 237 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.288 +_cell_length_b 4.288 +_cell_length_c 10.133 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 186.3 +_cell_formula_units_Z 2 +_space_group_IT_number 139 +_space_group_name_H-M_alt 'I 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + 17 '1/2+x, 1/2+y, 1/2+z' + 18 '1/2-x, 1/2-y, 1/2-z' + 19 '1/2-x, 1/2-y, 1/2+z' + 20 '1/2-x, 1/2+y, 1/2-z' + 21 '1/2-x, 1/2+y, 1/2+z' + 22 '1/2-y, 1/2-x, 1/2-z' + 23 '1/2-y, 1/2-x, 1/2+z' + 24 '1/2-y, 1/2+x, 1/2-z' + 25 '1/2-y, 1/2+x, 1/2+z' + 26 '1/2+x, 1/2-y, 1/2-z' + 27 '1/2+x, 1/2-y, 1/2+z' + 28 '1/2+x, 1/2+y, 1/2-z' + 29 '1/2+y, 1/2-x, 1/2-z' + 30 '1/2+y, 1/2-x, 1/2+z' + 31 '1/2+y, 1/2+x, 1/2-z' + 32 '1/2+y, 1/2+x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Ge + Ru + La +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ge1 Ge 4 e 0 0 0.387 1 + Ru1 Ru 4 d 0 0.5 0.25 1 + La1 La 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.67 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 300169 + diff --git a/CN_connections_20240616_cifkit_test.xlsx b/CN_connections_20240616_cifkit_test.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..f0eb7cd456f5383f0d1a46807a8f144aabc5705a GIT binary patch literal 11868 zcmaKS1z40@*Y?m|(kUU$(2_$7NQ;DYr_>N4E!|2;$DnkBFw)(f(ls=KAR!1+|KK^_ z@jLwQ`@uCc*S_|%*4}GB`&s+G?`J(zLP912008I!>a1~{j==8h_wZIf{DTkwSU8zK zb8!N@a+!j`oE{GLD(?m{5qYp>-{cJ~Tlv7Gcl`^M#uG0;y%!0oVRZ=p_0t{sVPm?t zkir*6^{y_GYL?}YCI`8#I)py2Co9&v&V^mij>TqpmI9(bQQ+l1q(SP;c9`)G;lUOf zT6=9eS!5VJvI_x*99X={Ru1j{WaDP0Ca&$`$|9Mumw3*h+TO~0@j}^iKuI{cMDT_m z({J=O*Ry{GFp}de@f|+#K?DGR;C}~T?&M;57eQj2idrW(cIfRug7==EJxVqwDU&KK z9S=qqP_YS^ZJXUyxYSwz)E7i1eRp(u{;BNCfa@lrINCN(Yfnv=WVLDr}K~NLM>RHeN42SUu%@u1{65%qs5|d-%~9W~EdVP_}Q9 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zY_3I3QzJWXcd)9UomjE=W~ha=+b3~n?mqL4%tu_ibx$lX|(aI;Z6FI5s31qWpFgq_?F`BI$l!k8f+%a9n+t;m3Aly za@q{?OERk<#+z$hShpHhZOY}-Zt@q*=%;28ivGq|tNQI3k_sk@2=tTUHsXbg;nYp3 z%AuszS3FSRG5xp~(F6wdi%c7ea^qUSH&N|Qwf01$*{Q>%w-aKS?QEGF-*hU*^ zDoLDY9=+*QHz1m{MYWa|ylP8#FqrqI363?lqK8|c#QNhu@{Kc%Ep21) zy^irL+i604Dp%)4sW)CqJdD{S__3^2!5FzDIO=IV$4L`Q-?3w@Q`jd)I~}5PI_!7? z`mi4%%QrR0d`R4U0&h}qss^jgW%5CM*%kwQiSprvbS?w&WPk}$m%jX1!VoF^7VsBz zZHReRKYG8pI8q`b#%kup?#FFy(;T< zB0i}4z25#;Q1b=OzYo@0`Mt=f8wC%^C{g9FOFh^#b9!(yg>PPpl`v?6Yb$uUSK2u0Pn9y_wH4+nUj;<-NXAf ze!;N=Ugu?;H-J?740i&5)5;zjg9kbM66#zei>npi(KE?q+pP_J{<);9wT!FPeAG$N zm^Y7eyZ|;azBswB1wl&6%;LGAq0ZAG$- zDiMivz|Uw5=IuqsuYQgeK(@l43>01xjd)XnS;|WfQP1TvO(l7P-9lx z1FENwo@KX*RwiISwNQNJ{et4VqTT>ry>>={#VnKR2jEtK&!IpJKi^w3+nS$Z1r{RU zHpI`LRAf5~MmC5IoGGWYo9SvlB!B5pENPJTbmT67TQ@0xLL9>vuPLc0;AYIs{yaPeijoLQE!k%x+q`(I2>w{05+aM~eaI;^`v*x3`@Ls9%!@7?j(peS(G28jp`(r%FGq|s&gcXqtFkV{lU$GP z?ZBQqIja%)4Vi+&JBq(<%wL=Ef8UuK1Tu#Z}S4exH8aTLs)Tg(EKb_6&xX+ufDg>B~4dx>-898Ebli zEnN-ow&<|dplT;K{#7E&44X6S7}85Ggz_;Y36ppg^KLHBTE=T{0gN(aHlP+;oKmTW zwRMkZe6z=bXIml9ycx-hCpS{)L+soSG`8Da^4!{=uB}v(7;Swv2ue{YaE%jHGGYCg z#9+h;`H(=VGVa>BP?#~i2B28q`Gi)Zr_0ei!eJ_Lyu=M9y3G;Xpu}S#Q%S0b zoCk(qUxfIs?~zD9LwUkZz9UN!8XR8tvpOI1I!4)tk|a6^vE#OC zBEk$RAd8(=!5|zrer96w2FwwL0uq=@voD9k>$OyL#3H^h&{N)@Fhc2c4}@;xZqJT~ zoL>x?SQ;$PQ(CuuV69*J>^bBdd(Ac+Iphv{%`9%R|W+pp&?~^`y^#O zQ$j!_Li+Eus_;er{pSx~_5Z(e^}hA}Leal$0RVr5_Wy1DKV_r$&F@!I{xM&H5C0$P zD(^eEUrFE$0Uwlx3I%WtxI-^+b; z_>UKaL;Bxd{$R!XruUEGKc*dw|2mZK8{R+G{uq`p{WJ6bIpppe-%q`NjGwUlHvTV( k_`aX}$?K0FMb`hA%AP5q!1EjcfD8Z6fFH=kY dict: - """ - Return a dictionary containing bond pairs and counts per label site. - """ - - all_bond_pairs = get_all_bond_pairs(formula) - - # Initialize the dictionary to hold bond pair counts for each label - bond_pair_data: dict = {} - - for label, label_connections in connections.items(): - # Initialize the bond count for the current label - bond_pair_data[label] = {} - - # Get the atom type for the reference label - ref_element = get_atom_type(label) - - # Iterate over each connection for the current label - for conn in label_connections: - ( - conn_label, - _, - _, - _, - ) = conn - - # Get the atom type for the connected label - conn_element = get_atom_type(conn_label) - - # Create a tuple representing the bond pair, sorted - sorted_bond_pair = tuple(sorted((ref_element, conn_element))) - - # Check if the bond pair is one of the valid pairs - if sorted_bond_pair in all_bond_pairs: - if sorted_bond_pair in bond_pair_data[label]: - bond_pair_data[label][sorted_bond_pair] += 1 - else: - bond_pair_data[label][sorted_bond_pair] = 1 - - return bond_pair_data - - -def get_bond_fraction(bond_pair_data: dict) -> dict[tuple[str, str], float]: - """ - Calculate the fraction of each bond type across all labels. - """ - total_bond_counts: dict[tuple[str, str], float] = {} - total_bonds = 0 - - # Sum up bond counts for each bond type - for bonds in bond_pair_data.values(): - for bond_type, count in bonds.items(): - if bond_type in total_bond_counts: - total_bond_counts[bond_type] += count - else: - total_bond_counts[bond_type] = count - total_bonds += count - - # Calculate fractions - bond_fractions = { - bond_type: round(count / total_bonds, 3) - for bond_type, count in total_bond_counts.items() - } - - return bond_fractions - - -def get_heterogenous_element_pairs( - formula_str: str, -) -> set[tuple[str, str]]: - """ - Generate all possible unique alphabetically sorted heterogenious pairs. - """ - elements = formula_parser.get_unique_elements(formula_str) - - # Generate all possible pairs using combinations ensuring uniqueness - all_pairs = set(combinations(sorted(elements), 2)) - - # 'combinations' already sorts them alphabetically, see the test - return all_pairs - - -def get_homogenous_element_pairs( - formula_str: str, -) -> set[tuple[str, str]]: - """ - Generate all possible sorted homogenous bonding pairs from a formula. - """ - elements = formula_parser.get_unique_elements(formula_str) - # Sort the elements alphabetically - elements.sort() - homogenous_pairs = [(element, element) for element in elements] - return set(homogenous_pairs) - - -def get_all_bond_pairs(formula_str: str) -> set[tuple[str, str]]: - heterogeneous_bond_pairs = get_heterogenous_element_pairs(formula_str) - homogenous_bond_pairs = get_homogenous_element_pairs(formula_str) - return heterogeneous_bond_pairs.union(homogenous_bond_pairs) diff --git a/coordination/calculator.py b/coordination/calculator.py deleted file mode 100644 index 5abe97a..0000000 --- a/coordination/calculator.py +++ /dev/null @@ -1,143 +0,0 @@ -from preprocess.cif_parser import get_atom_type - - -def compute_normalized_dists_with_methods(rad_sum, all_labels_connections): - methods = { - "dist_by_shortest_dist": [], - "dist_by_CIF_rad_sum": [], - "dist_by_CIF_rad_refined_sum": [], - "dist_by_Pauling_rad_sum": [], - } - - norm_dists_per_label = {} - max_gaps_per_label = {} - - for ref_label, connection_data in all_labels_connections.items(): - # Initialize each label - norm_dists_per_label[ref_label] = {key: [] for key in methods} - max_gaps_per_label[ref_label] = { - method: {"max_gap": 0, "CN": -1} for method in methods - } - # Limit to 20 connection data points - connection_data = connection_data[:20] - shortest_dist = connection_data[0][1] - previous_values = {method: None for method in methods} - - for i, connection in enumerate(connection_data): - connected_label = connection[0] - # Get new rad sum for each ref label - CIF_rad_sum_norm_value = get_rad_sum_value( - rad_sum, "CIF_rad_sum", ref_label, connected_label - ) - CIF_rad_sum_refined_norm_value = get_rad_sum_value( - rad_sum, "CIF_rad_refined_sum", ref_label, connected_label - ) - Pauling_rad_sum_norm_value = get_rad_sum_value( - rad_sum, "Pauling_rad_sum", ref_label, connected_label - ) - pair_dist = connection[1] - # Compute normalized distances - norm_dist_by_shortest_dist = compute_normalized_value( - pair_dist, shortest_dist - ) - norm_dist_by_CIF_rad_sum = compute_normalized_value( - pair_dist, CIF_rad_sum_norm_value - ) - norm_dist_by_CIF_rad_refined_sum = compute_normalized_value( - pair_dist, CIF_rad_sum_refined_norm_value - ) - norm_dist_by_Pauling_rad_sum = compute_normalized_value( - pair_dist, Pauling_rad_sum_norm_value - ) - - # Store distances - distances = { - "dist_by_shortest_dist": norm_dist_by_shortest_dist, - "dist_by_CIF_rad_sum": norm_dist_by_CIF_rad_sum, - "dist_by_CIF_rad_refined_sum": norm_dist_by_CIF_rad_refined_sum, - "dist_by_Pauling_rad_sum": norm_dist_by_Pauling_rad_sum, - } - - for method, norm_distance in distances.items(): - norm_dists_per_label[ref_label][method].append(norm_distance) - - # Calculate and update max gaps - if previous_values[method] is not None: - current_gap = round( - abs(norm_distance - previous_values[method]), 3 - ) - if ( - current_gap - > max_gaps_per_label[ref_label][method]["max_gap"] - ): - max_gaps_per_label[ref_label][method][ - "max_gap" - ] = current_gap - max_gaps_per_label[ref_label][method]["CN"] = i - - previous_values[method] = norm_distance - - return max_gaps_per_label - - -def compute_normalized_dists(rad_sum, all_labels_connections): - methods = { - "dist_by_shortest_dist": [], - } - - norm_dists_per_label = {} - max_gaps_per_label = {} - - for ref_label, connection_data in all_labels_connections.items(): - # Initialize each label - norm_dists_per_label[ref_label] = {key: [] for key in methods} - max_gaps_per_label[ref_label] = { - method: {"max_gap": 0, "CN": -1} for method in methods - } - # Limit to 20 connection data points - connection_data = connection_data[:20] - shortest_dist = connection_data[0][1] - previous_values = {method: None for method in methods} - - for i, connection in enumerate(connection_data): - pair_dist = connection[1] - # Compute normalized distances - norm_dist_by_shortest_dist = compute_normalized_value( - pair_dist, shortest_dist - ) - - # Store distances - distances = { - "dist_by_shortest_dist": norm_dist_by_shortest_dist, - } - - for method, norm_distance in distances.items(): - norm_dists_per_label[ref_label][method].append(norm_distance) - - # Calculate and update max gaps - if previous_values[method] is not None: - current_gap = round( - abs(norm_distance - previous_values[method]), 3 - ) - if ( - current_gap - > max_gaps_per_label[ref_label][method]["max_gap"] - ): - max_gaps_per_label[ref_label][method][ - "max_gap" - ] = current_gap - max_gaps_per_label[ref_label][method]["CN"] = i - - previous_values[method] = norm_distance - - return max_gaps_per_label - - -def compute_normalized_value(number, ref_number): - return round((number / ref_number), 5) - - -def get_rad_sum_value(rad_sum, method_name, ref_label, other_label): - ref_element = get_atom_type(ref_label) - other_element = get_atom_type(other_label) - return rad_sum[method_name][f"{ref_element}-{other_element}"] diff --git a/coordination/count.py b/coordination/count.py deleted file mode 100644 index cec46ba..0000000 --- a/coordination/count.py +++ /dev/null @@ -1,26 +0,0 @@ -def nth_shortest_distance_count(connections: dict, label, index: int) -> int: - # Check if label exists in connections dictionary - if label not in connections: - raise ValueError("Label not found in connections.") - - # Extract distances for the specified label - distances = [dist for _, dist, _, _ in connections[label]] - - # Convert distances to a set to remove duplicates, then convert back to a list and sort it - unique_sorted_distances = sorted(set(distances)) - - # Check if the index is within the range of available unique distances - if index >= len(unique_sorted_distances): - raise ValueError( - "Index is out of range for the number of unique distances available." - ) - - # Identify the nth shortest distance from the unique and sorted list - nth_distance = unique_sorted_distances[index] - print("Sorted unique distances:", unique_sorted_distances) - print(f"The {index + 1}-th shortest unique distance is: {nth_distance}") - - # Count occurrences of the nth shortest distance in the original list of distances - count_nth_distance = distances.count(nth_distance) - - return count_nth_distance diff --git a/coordination/data.py b/coordination/data.py deleted file mode 100644 index 5df4378..0000000 --- a/coordination/data.py +++ /dev/null @@ -1,141 +0,0 @@ -def get_radii_data(): - """ - Return a dictionary of element radii data. - """ - data = { - "Si": [1.176, 1.316], - "Sc": [1.641, 1.620], - "Fe": [1.242, 1.260], - "Co": [1.250, 1.252], - "Ni": [1.246, 1.244], - "Ga": [1.243, 1.408], - "Ge": [1.225, 1.366], - "Y": [1.783, 1.797], - "Ru": [1.324, 1.336], - "Rh": [1.345, 1.342], - "Pd": [1.376, 1.373], - "In": [1.624, 1.660], - "Sn": [1.511, 1.620], - "Sb": [1.434, 1.590], - "La": [1.871, 1.871], - "Ce": [1.819, 1.818], - "Pr": [1.820, 1.824], - "Nd": [1.813, 1.818], - "Sm": [1.793, 1.850], - "Eu": [1.987, 2.084], - "Gd": [1.787, 1.795], - "Tb": [1.764, 1.773], - "Dy": [1.752, 1.770], - "Ho": [1.745, 1.761], - "Er": [1.734, 1.748], - "Tm": [1.726, 1.743], - "Yb": [1.939, 1.933], - "Lu": [1.718, 1.738], - "Os": [1.337, 1.350], - "Ir": [1.356, 1.355], - "Pt": [1.387, 1.385], - "Th": [1.798, 1.795], - "U": [1.377, 1.51], - "Al": [1.310, 1.310], - "Mo": [1.362, 1.386], - "Hf": [1.5635, 1.585], - "Ta": [1.430, 1.457], - } - - radii_data = { - k: {"CIF_radius_element": v[0], "Pauling_R(CN12)": v[1]} - for k, v in data.items() - } - - return radii_data - - -def get_atom_radii(atoms, radii_data): - """ - Returns atom radii data for a list of atoms from radii data - """ - radii = {} - for atom in atoms: - radii[atom] = { - "CIF": radii_data[atom]["CIF_radius_element"], - "Pauling": radii_data[atom]["Pauling_R(CN12)"], - } - - return radii - - -def compute_rad_sum_binary(CIF_rads, CIF_rads_refined, Pauling_rads, elements): - """ - Computes sum of radii for binary compounds. - """ - A, B = elements - A_CIF, B_CIF = CIF_rads - A_CIF_refined, B_CIF_refined = CIF_rads_refined - A_Pauling, B_Pauling = Pauling_rads - return { - "CIF_rad_sum": { - f"{A}-{A}": A_CIF * 2, - f"{A}-{B}": A_CIF + B_CIF, - f"{B}-{A}": B_CIF + A_CIF, - f"{B}-{B}": B_CIF * 2, - }, - "CIF_rad_refined_sum": { - f"{A}-{A}": A_CIF_refined * 2, - f"{A}-{B}": A_CIF_refined + B_CIF_refined, - f"{B}-{A}": B_CIF_refined + A_CIF_refined, - f"{B}-{B}": B_CIF_refined * 2, - }, - "Pauling_rad_sum": { - f"{A}-{A}": A_Pauling * 2, - f"{A}-{B}": A_Pauling + B_Pauling, - f"{B}-{A}": B_Pauling + A_Pauling, - f"{B}-{B}": B_Pauling * 2, - }, - } - - -def compute_rad_sum_ternary( - CIF_rads, CIF_rads_refined, Pauling_rads, elements -): - """ - Computes sum of radii for ternary compounds. - """ - R, M, X = elements - R_CIF, M_CIF, X_CIF = CIF_rads - R_CIF_refined, M_CIF_refined, X_CIF_refined = CIF_rads_refined - R_Pauling, M_Pauling, X_Pauling = Pauling_rads - return { - "CIF_rad_sum": { - f"{R}-{R}": R_CIF * 2, - f"{R}-{M}": R_CIF + M_CIF, - f"{R}-{X}": R_CIF + X_CIF, - f"{M}-{R}": M_CIF + R_CIF, - f"{M}-{M}": M_CIF * 2, - f"{M}-{X}": M_CIF + X_CIF, - f"{X}-{R}": X_CIF + R_CIF, - f"{X}-{M}": X_CIF + M_CIF, - f"{X}-{X}": X_CIF * 2, - }, - "CIF_rad_refined_sum": { - f"{R}-{R}": R_CIF_refined * 2, - f"{R}-{M}": R_CIF_refined + M_CIF_refined, - f"{R}-{X}": R_CIF_refined + X_CIF_refined, - f"{M}-{R}": M_CIF_refined + R_CIF_refined, - f"{M}-{M}": M_CIF_refined * 2, - f"{M}-{X}": M_CIF_refined + X_CIF_refined, - f"{X}-{R}": X_CIF_refined + R_CIF_refined, - f"{X}-{M}": X_CIF_refined + M_CIF_refined, - f"{X}-{X}": X_CIF_refined * 2, - }, - "Pauling_rad_sum": { - f"{R}-{R}": R_Pauling * 2, - f"{R}-{M}": R_Pauling + M_Pauling, - f"{R}-{X}": R_Pauling + X_Pauling, - f"{M}-{R}": M_Pauling + R_Pauling, - f"{M}-{M}": M_Pauling * 2, - f"{M}-{X}": M_Pauling + X_Pauling, - f"{X}-{R}": X_Pauling + R_Pauling, - f"{X}-{M}": X_Pauling + M_Pauling, - f"{X}-{X}": X_Pauling * 2, - }, - } diff --git a/coordination/data_handler.py b/coordination/data_handler.py deleted file mode 100644 index 27227ef..0000000 --- a/coordination/data_handler.py +++ /dev/null @@ -1,87 +0,0 @@ -from coordination import optimize, data -from util import folder, prompt, formula_parser -from preprocess import cif_parser -from postprocess.environment import env_util -from collections import Counter -from scipy.spatial import ConvexHull -from util.formula_parser import get_unique_elements - - -def check_element_exist_in_rad_data(formula): - """ - Check if all unique elements from a given formula exist in the radii data dictionary. - """ - unique_elements = get_unique_elements(formula) - radii_data = ( - data.get_radii_data() - ) # Call the function to get the radii data dictionary - - # Check if all elements are in the radii data dictionary keys - return all(element in radii_data for element in unique_elements) - - -def compute_rad_sum(formula, shortest_dists_per_pair): - sorted_formula = formula_parser.get_mendeleev_sorted_formula(formula) - min_dist_per_pair = {} - for key, distances in shortest_dists_per_pair.items(): - min_dist_per_pair[key] = min(distances) - - if len(sorted_formula) == 3: - return compute_rad_sum_ternary(sorted_formula, min_dist_per_pair) - - if len(sorted_formula) == 2: - return compute_rad_sum_binary(sorted_formula, min_dist_per_pair) - - -def compute_rad_sum_ternary(sorted_formula, min_dist_per_pair): - R = sorted_formula[0] - M = sorted_formula[1] - X = sorted_formula[2] - elements = (R, M, X) - atom_radii = data.get_atom_radii(elements, data.get_radii_data()) - R_CIF_rad, R_Pauling_rad = ( - atom_radii[R]["CIF"], - atom_radii[R]["Pauling"], - ) - M_CIF_rad, M_Pauling_rad = ( - atom_radii[M]["CIF"], - atom_radii[M]["Pauling"], - ) - X_CIF_rad, X_Pauling_rad = ( - atom_radii[X]["CIF"], - atom_radii[X]["Pauling"], - ) - CIF_rads_refined = optimize.optimize_CIF_rad_ternary( - R_CIF_rad, M_CIF_rad, X_CIF_rad, min_dist_per_pair - ) - CIF_rads = (R_CIF_rad, M_CIF_rad, X_CIF_rad) - Pauling_rads = (R_Pauling_rad, M_Pauling_rad, X_Pauling_rad) - rad_sum = data.compute_rad_sum_ternary( - CIF_rads, CIF_rads_refined, Pauling_rads, elements - ) - return rad_sum - - -def compute_rad_sum_binary(sorted_formula, min_dist_per_pair): - A = sorted_formula[0] - B = sorted_formula[1] - elements = (A, B) - - atom_radii = data.get_atom_radii(elements, data.get_radii_data()) - A_CIF_rad, A_Pauling_rad = ( - atom_radii[A]["CIF"], - atom_radii[A]["Pauling"], - ) - B_CIF_rad, B_Pauling_rad = ( - atom_radii[B]["CIF"], - atom_radii[B]["Pauling"], - ) - CIF_rads_refined = optimize.optimize_CIF_rad_binary( - A_CIF_rad, B_CIF_rad, min_dist_per_pair - ) - CIF_rads = (A_CIF_rad, B_CIF_rad) - Pauling_rads = (A_Pauling_rad, B_Pauling_rad) - rad_sum = data.compute_rad_sum_binary( - CIF_rads, CIF_rads_refined, Pauling_rads, elements - ) - return rad_sum diff --git a/coordination/geometry.py b/coordination/geometry.py deleted file mode 100644 index 51cd0b3..0000000 --- a/coordination/geometry.py +++ /dev/null @@ -1,78 +0,0 @@ -from util import unit -import numpy as np - - -def compute_center_of_mass_and_distance( - polyhedron_points, hull, central_atom_coord -): - """ - Calculate the center of mass of a polyhedron and the distance from the center - of mass to a given point. - """ - center_of_mass = np.mean(polyhedron_points[hull.vertices, :], axis=0) - vector_to_center_of_mass = center_of_mass - central_atom_coord - distance_to_center = np.linalg.norm(vector_to_center_of_mass) - return center_of_mass, distance_to_center - - -def compute_polyhedron_metrics(polyhedron_points, central_atom_coord, hull): - """ - Compute various metrics related to a given polyhedron. - """ - # Calculate the center of mass and distance to center - center_of_mass, distance_to_center = compute_center_of_mass_and_distance( - polyhedron_points, hull, central_atom_coord - ) - - edges = set() - for simplex in hull.simplices: - for i in range(-1, len(simplex) - 1): - if (simplex[i], simplex[i + 1]) not in edges and ( - simplex[i + 1], - simplex[i], - ) not in edges: - edges.add((simplex[i], simplex[i + 1])) - - # Basic polyhedron info - number_of_edges = len(edges) - number_of_faces = len(hull.simplices) - number_of_vertices = len(polyhedron_points) - - face_centers = np.mean(polyhedron_points[hull.simplices], axis=1) - distances_to_faces = np.linalg.norm( - face_centers - central_atom_coord, axis=1 - ) - shortest_distance_to_face = np.min(distances_to_faces) - - edge_centers = np.array( - [ - (polyhedron_points[edge[0]] + polyhedron_points[edge[1]]) / 2 - for edge in edges - ] - ) - distances_to_edges = np.linalg.norm( - edge_centers - central_atom_coord, axis=1 - ) - shortest_distance_to_edge = np.min(distances_to_edges) - - radius_of_inscribed_sphere = shortest_distance_to_face - - volume_of_inscribed_sphere = ( - 4 / 3 * np.pi * radius_of_inscribed_sphere**3 - ) - - packing_efficiency = volume_of_inscribed_sphere / hull.volume - - data = { - "volume_of_polyhedron": hull.volume, - "distance_from_avg_point_to_center": distance_to_center, - "number_of_vertices": number_of_vertices, - "number_of_edges": number_of_edges, - "number_of_faces": number_of_faces, - "shortest_distance_to_face": shortest_distance_to_face, - "shortest_distance_to_edge": shortest_distance_to_edge, - "volume_of_inscribed_sphere": volume_of_inscribed_sphere, - "packing_efficiency": packing_efficiency, - } - - return unit.round_dict_values(data) diff --git a/coordination/geometry_handler.py b/coordination/geometry_handler.py deleted file mode 100644 index 83778e0..0000000 --- a/coordination/geometry_handler.py +++ /dev/null @@ -1,85 +0,0 @@ -from util import folder, prompt -from coordination import geometry as cn_geometry -from preprocess import cif_parser_handler, supercell_handler -from postprocess.environment import environment_neighbor -import numpy as np -from scipy.spatial import ConvexHull - - -def find_best_polyhedron(max_gaps_per_label, all_labels_connections): - """ - Find the best polyhedron for each label based on the minimum - distance between the reference atom to the avg. position of - connected atoms. - """ - best_polyhedrons = {} - - for label, CN_data_per_method in max_gaps_per_label.items(): - # Initialize variables to track the best polyhedron - min_distance_to_center = float("inf") - best_polyhedron_metrics = None - best_method_used = ( - None # Track which method was used for the best metrics - ) - - # Loop through each method - for method, CN_data in CN_data_per_method.items(): - connection_data = all_labels_connections[label][: CN_data["CN"]] - polyhedron_points = [] - central_atom_coord = [] - - # Extract the necessary data from connections - for connection in connection_data: - if len(connection) > 3: - central_atom_coord = connection[2] - polyhedron_points.append(connection[3]) - - try: - hull = ConvexHull(polyhedron_points) - polyhedron_points = np.array(polyhedron_points) - polyhedron_metrics = cn_geometry.compute_polyhedron_metrics( - polyhedron_points, central_atom_coord, hull - ) - # Check if the current polyhedron has the lowest distance to center - if ( - polyhedron_metrics["distance_from_avg_point_to_center"] - < min_distance_to_center - ): - min_distance_to_center = polyhedron_metrics[ - "distance_from_avg_point_to_center" - ] - best_polyhedron_metrics = polyhedron_metrics - best_method_used = ( - method # Record the method that produced these metrics - ) - - except Exception as e: - print( - f"\nError in determining polyhedron for {label}: {str(e)}\n" - ) - continue - print() - - if best_polyhedron_metrics: - best_polyhedron_metrics[ - "method_used" - ] = best_method_used # Add method information to the metrics - best_polyhedrons[label] = best_polyhedron_metrics - - return best_polyhedrons - - -def get_CN_connections(best_polyhedrons, all_labels_connections): - """ - Retrieves connections limited by the number of vertices (CN_value) for each label. - """ - CN_connections = {} - - for label, data in best_polyhedrons.items(): - CN_value = data[ - "number_of_vertices" - ] # Extract the limit for the number of vertices - # Limit the connections for this label using CN_value - CN_connections[label] = all_labels_connections[label][:CN_value] - - return CN_connections diff --git a/coordination/handler.py b/coordination/handler.py deleted file mode 100644 index 4c3cd3a..0000000 --- a/coordination/handler.py +++ /dev/null @@ -1,39 +0,0 @@ -from util import folder, prompt -from coordination import geometry as cn_geometry -from preprocess import cif_parser_handler, supercell_handler, cif_parser -from postprocess.environment import environment_neighbor -import numpy as np -from scipy.spatial import ConvexHull - - -def get_connected_points(file_path, cut_off_radius): - result = cif_parser_handler.get_cif_info(file_path) - ( - _, - lengths, - angles, - _, - supercell_points, - labels, - _, - ) = result - - unitcell_points = supercell_handler.get_flattened_points_from_unitcell( - file_path - ) - all_labels_connections = environment_neighbor.get_all_labels_connections( - labels, - unitcell_points, - supercell_points, - cut_off_radius, - lengths, - angles, - ) - - all_labels_connections = ( - environment_neighbor.remove_duplicates_based_on_coord2( - all_labels_connections - ) - ) - - return all_labels_connections diff --git a/coordination/optimize.py b/coordination/optimize.py deleted file mode 100644 index f37e584..0000000 --- a/coordination/optimize.py +++ /dev/null @@ -1,232 +0,0 @@ -from functools import partial -from scipy.optimize import minimize - - -def objective_binary(params, A_CIF_rad, B_CIF_rad): - """ - Calculates the objective value for binary systems by computing the sum of - squared percent differences between original and refined CIF radii for two atoms. - """ - A_CIF_rad_refined, B_CIF_rad_refined = params - - # Calculate differences between original and refined radii - A_CIF_rad_diff = A_CIF_rad - A_CIF_rad_refined - B_CIF_rad_diff = B_CIF_rad - B_CIF_rad_refined - - # Calculate percent differences - A_CIF_rad_diff_percent = A_CIF_rad_diff / A_CIF_rad - B_CIF_rad_diff_percent = B_CIF_rad_diff / B_CIF_rad - - # Square the percent differences - A_CIF_rad_diff_percent_squared = A_CIF_rad_diff_percent**2 - B_CIF_rad_diff_percent_squared = B_CIF_rad_diff_percent**2 - - # Return the sum of squared percent differences - return A_CIF_rad_diff_percent_squared + B_CIF_rad_diff_percent_squared - - -def constraint_binary_1(params, shortest_AA): - # Ensures the sum of the diameters of atom A meets a specific shortest distance. - A_CIF_rad_refined, B_CIF_rad_refined = params - return shortest_AA - (2 * A_CIF_rad_refined) - - -def constraint_binary_2(params, shortest_BB): - # Constraint 2: Similar to constraint 1, but for atom B. - A_CIF_rad_refined, B_CIF_rad_refined = params - return shortest_BB - (2 * B_CIF_rad_refined) - - -def constraint_binary_3(params, shortest_AB): - # Constraint 3: Ensures the sum of the radii of atom A and B meets - # a specific shortest distance between A and B. - A_CIF_rad_refined, B_CIF_rad_refined = params - return shortest_AB - (A_CIF_rad_refined + B_CIF_rad_refined) - - -def optimize_CIF_rad_binary( - A_CIF_rad, B_CIF_rad, shortest_distances_pair, return_obj_value=False -): - """ - Optimizes CIF radii for a binary system, given the initial radii and shortest distances between atom pairs. - It sets up the constraints based on the shortest distances and employs the minimizer to optimize the radii. - """ - - # Construct constraint dictionaries - con1 = { - "type": "eq", - "fun": partial( - constraint_binary_1, shortest_AA=shortest_distances_pair["AA"] - ), - } - con2 = { - "type": "eq", - "fun": partial( - constraint_binary_2, shortest_BB=shortest_distances_pair["BB"] - ), - } - con3 = { - "type": "eq", - "fun": partial( - constraint_binary_3, shortest_AB=shortest_distances_pair["AB"] - ), - } - - constraints_AA_AB = [con1, con3] - constraints_AA_BB = [con1, con2] - constraints_AB_AA = [con3, con1] - constraints_AB_BB = [con3, con2] - constraints_BB_AA = [con2, con1] - constraints_BB_AB = [con2, con3] - - constraint_mapping = { - ("AA", "AB"): constraints_AA_AB, - ("AA", "BB"): constraints_AA_BB, - ("AB", "AA"): constraints_AB_AA, - ("AB", "BB"): constraints_AB_BB, - ("BB", "AA"): constraints_BB_AA, - ("BB", "AB"): constraints_BB_AB, - } - - # Sort distances - sorted_distances = sorted( - shortest_distances_pair.items(), key=lambda x: x[1] - ) - - # Extract shortest pairs - first_shortest_pair = sorted_distances[0][0] - second_shortest_pair = sorted_distances[1][0] - - # Define the initial guess for the minimizer - init_guess = [A_CIF_rad, B_CIF_rad] - - result = None - pair = (first_shortest_pair, second_shortest_pair) - if pair in constraint_mapping: - objective_func = partial( - objective_binary, A_CIF_rad=A_CIF_rad, B_CIF_rad=B_CIF_rad - ) - result = minimize( - objective_func, init_guess, constraints=constraint_mapping[pair] - ) - else: - print(f"No constraints defined for pair {pair}.") - - if return_obj_value: - return result.x, result.fun - else: - return result.x - - -def objective_ternary(params, R_CIF_rad, M_CIF_rad, X_CIF_rad): - """ - Calculates the objective value for ternary systems by computing the sum of squared percent differences - between original and refined CIF radii for three atoms. - """ - R_CIF_rad_refined, M_CIF_rad_refined, X_CIF_rad_refined = params - - # Calculate differences between original and refined radii - R_CIF_rad_diff = R_CIF_rad - R_CIF_rad_refined - M_CIF_rad_diff = M_CIF_rad - M_CIF_rad_refined - X_CIF_rad_diff = X_CIF_rad - X_CIF_rad_refined - - # Calculate percent differences - R_CIF_rad_diff_percent = R_CIF_rad_diff / R_CIF_rad - M_CIF_rad_diff_percent = M_CIF_rad_diff / M_CIF_rad - X_CIF_rad_diff_percent = X_CIF_rad_diff / X_CIF_rad - - # Square the percent differences - R_CIF_rad_diff_percent_squared = R_CIF_rad_diff_percent**2 - M_CIF_rad_diff_percent_squared = M_CIF_rad_diff_percent**2 - X_CIF_rad_diff_percent_squared = X_CIF_rad_diff_percent**2 - - # Return the sum of squared percent differences - return ( - R_CIF_rad_diff_percent_squared - + M_CIF_rad_diff_percent_squared - + X_CIF_rad_diff_percent_squared - ) - - -def constraint_ternary(params, shortest_distance, labels): - # Assuming labels will be something like "RR", "MX", etc. - multipliers = { - "RR": (2, 0, 0), - "MM": (0, 2, 0), - "XX": (0, 0, 2), - "RM": (1, 1, 0), - "MX": (0, 1, 1), - "RX": (1, 0, 1), - } - - multiplier = multipliers[labels] - sum_refined = sum(m * p for m, p in zip(multiplier, params)) - return shortest_distance - sum_refined - - -def optimize_CIF_rad_ternary( - R_CIF_rad, - M_CIF_rad, - X_CIF_rad, - shortest_distances_pair, - return_obj_value=False, -): - """ - Optimizes CIF radii for a ternary system, given the initial radii and shortest distances between atom pairs. - It sets up the constraints based on the shortest distances and employs the minimizer to optimize the radii. - """ - # Create generic constraints based on shortest distances - constraints = {} - for label, dist in shortest_distances_pair.items(): - constraints[label] = { - "type": "eq", - "fun": partial( - constraint_ternary, shortest_distance=dist, labels=label - ), - } - - # Map these constraints to pairings - constraint_mapping = {} - labels = list(shortest_distances_pair.keys()) - for i, label1 in enumerate(labels): - for label2 in labels[i + 1 :]: - constraint_mapping[(label1, label2)] = [ - constraints[label1], - constraints[label2], - ] - constraint_mapping[(label2, label1)] = [ - constraints[label2], - constraints[label1], - ] - - # Sort distances - sorted_distances = sorted( - shortest_distances_pair.items(), key=lambda x: x[1] - ) - - # Extract shortest pairs - first_shortest_pair = sorted_distances[0][0] - second_shortest_pair = sorted_distances[1][0] - - # Define the initial guess for the minimizer - init_guess = [R_CIF_rad, M_CIF_rad, X_CIF_rad] - - result = None - pair = (first_shortest_pair, second_shortest_pair) - if pair in constraint_mapping: - objective_func = partial( - objective_ternary, - R_CIF_rad=R_CIF_rad, - M_CIF_rad=M_CIF_rad, - X_CIF_rad=X_CIF_rad, - ) - result = minimize( - objective_func, init_guess, constraints=constraint_mapping[pair] - ) - else: - print(f"No constraints defined for pair {pair}.") - - if return_obj_value: - return result.x, result.fun - else: - return result.x diff --git a/coordination/polyhedron.py b/coordination/polyhedron.py index a7d3188..b9c0156 100644 --- a/coordination/polyhedron.py +++ b/coordination/polyhedron.py @@ -6,11 +6,13 @@ from scipy.spatial import Delaunay import matplotlib.pyplot as plt from coordination.angle import count_number_of_angles -from coordination.count import nth_shortest_distance_count def plot_polyhedrons( - near_180_degrees_atom_indices, angles, CN_connections, file_path + near_180_degrees_atom_indices, + angles, + CN_connections, + file_path, ): file_name = os.path.basename(file_path) @@ -53,7 +55,9 @@ def plot_polyhedrons( central_atom_label = label polyhedron_points.append(central_atom_coord) vertex_labels.append(central_atom_label) - polyhedron_points_array = np.array(polyhedron_points) + polyhedron_points_array = np.array( + polyhedron_points + ) # Set up the plot fig = plt.figure(figsize=(10, 8)) @@ -76,13 +80,23 @@ def plot_polyhedrons( polyhedron_points_array[start_point, 2], polyhedron_points_array[end_point, 2], ] - ax.plot(x_line, y_line, z_line, "k-", alpha=0.5, linewidth=1.5) + ax.plot( + x_line, + y_line, + z_line, + "k-", + alpha=0.5, + linewidth=1.5, + ) # Use Poly3DCollection to draw faces with specified alpha and facecolor poly3d = [ - polyhedron_points_array[simplex] for simplex in hull.simplices + polyhedron_points_array[simplex] + for simplex in hull.simplices ] - poly_collection = Poly3DCollection(poly3d, alpha=0.1, facecolor="cyan") + poly_collection = Poly3DCollection( + poly3d, alpha=0.1, facecolor="cyan" + ) ax.add_collection3d(poly_collection) # Plot and label vertices with colors based on labels @@ -114,25 +128,45 @@ def plot_polyhedrons( """ Step 1. Find the largest angle indices ref from the central atom """ - largest_angle_index_pair = near_180_degrees_atom_indices[label][0] + largest_angle_index_pair = ( + near_180_degrees_atom_indices[label][0] + ) - largest_angle = angles[label][largest_angle_index_pair] + largest_angle = angles[label][ + largest_angle_index_pair + ] large_angle_index_1 = largest_angle_index_pair[0] large_angle_index_2 = largest_angle_index_pair[1] - large_angle_index_1_coord = conn_data[large_angle_index_1][3] - large_angle_index_2_coord = conn_data[large_angle_index_2][3] + large_angle_index_1_coord = conn_data[ + large_angle_index_1 + ][3] + large_angle_index_2_coord = conn_data[ + large_angle_index_2 + ][3] ax.scatter( - *large_angle_index_1_coord, color="black", s=1000 + *large_angle_index_1_coord, + color="black", + s=1000, ) # Larger size for visibility - ax.scatter(*large_angle_index_2_coord, color="black", s=1000) + ax.scatter( + *large_angle_index_2_coord, + color="black", + s=1000, + ) # Distance and angle counts - angle_180_count = count_number_of_angles(angles[label], 180.0) - first_shortest_dist_count = nth_shortest_distance_count( - CN_connections, label, 0 + angle_180_count = count_number_of_angles( + angles[label], 180.0 ) - second_shortest_dist_count = nth_shortest_distance_count( - CN_connections, label, 1 + first_shortest_dist_count = ( + nth_shortest_distance_count( + CN_connections, label, 0 + ) + ) + second_shortest_dist_count = ( + nth_shortest_distance_count( + CN_connections, label, 1 + ) ) """ @@ -140,7 +174,10 @@ def plot_polyhedrons( """ if CN == 10 and largest_angle == 180.0: top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" + ax, + central_atom_coord, + large_angle_index_1_coord, + "blue", ) count_atoms_inside_polyhedron( top_box_vertices, polyhedron_points_array @@ -148,7 +185,10 @@ def plot_polyhedrons( # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" + ax, + central_atom_coord, + large_angle_index_2_coord, + "red", ) count_atoms_inside_polyhedron( @@ -180,17 +220,25 @@ def plot_polyhedrons( else: print("Type 2. 180, CN=12, top 5, bottom 5") top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" + ax, + central_atom_coord, + large_angle_index_1_coord, + "blue", ) count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array + top_box_vertices, + polyhedron_points_array, ) bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" + ax, + central_atom_coord, + large_angle_index_2_coord, + "red", ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array + bottom_box_vertices, + polyhedron_points_array, ) print() @@ -215,27 +263,41 @@ def plot_polyhedrons( """ Type 14.1. 180, CN=14, top 6, bottom 6 """ - print("\nType 14.1. 180, CN=14, top 6, bottom 6") + print( + "\nType 14.1. 180, CN=14, top 6, bottom 6" + ) top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_1_coord, "blue" + ax, + central_atom_coord, + large_angle_index_1_coord, + "blue", ) count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array + top_box_vertices, + polyhedron_points_array, ) # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, large_angle_index_2_coord, "red" + ax, + central_atom_coord, + large_angle_index_2_coord, + "red", ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array + bottom_box_vertices, + polyhedron_points_array, ) if CN == 15: - largest_angle_pair = near_180_degrees_atom_indices[label][0] - second_largest_angle_pair = near_180_degrees_atom_indices[label][1] + largest_angle_pair = ( + near_180_degrees_atom_indices[label][0] + ) + second_largest_angle_pair = ( + near_180_degrees_atom_indices[label][1] + ) """ ***Type 15.1. 157.037 CN=15, top 6, bottom (two split) 5*** The two largest angle pairs have pairs like, (2, 13), (2, 14). @@ -248,7 +310,10 @@ def plot_polyhedrons( draw a box from the central atom to the average position between 13, 14 """ - if largest_angle_pair[0] == second_largest_angle_pair[0]: + if ( + largest_angle_pair[0] + == second_largest_angle_pair[0] + ): print( "\nType 15.1. 157.037 CN=15, top 6, bottom (two split) 6" ) @@ -258,31 +323,47 @@ def plot_polyhedrons( split_atom_point_1_index, split_atom_point_2_index, ) = find_common_and_unique_points( - largest_angle_pair, second_largest_angle_pair + largest_angle_pair, + second_largest_angle_pair, ) - point_1 = polyhedron_points_array[split_atom_point_1_index] - point_2 = polyhedron_points_array[split_atom_point_2_index] - single_largest_angle_coord = polyhedron_points_array[ - top_point_index + point_1 = polyhedron_points_array[ + split_atom_point_1_index ] + point_2 = polyhedron_points_array[ + split_atom_point_2_index + ] + single_largest_angle_coord = ( + polyhedron_points_array[top_point_index] + ) # Calculate the average position (midpoint) - average_split_coord = (point_1 + point_2) / 2 + average_split_coord = ( + point_1 + point_2 + ) / 2 top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, single_largest_angle_coord, "cyan" + ax, + central_atom_coord, + single_largest_angle_coord, + "cyan", ) count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array + top_box_vertices, + polyhedron_points_array, ) # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, average_split_coord, "purple" + ax, + central_atom_coord, + average_split_coord, + "purple", ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, split_count=2 + bottom_box_vertices, + polyhedron_points_array, + split_count=2, ) """ @@ -293,14 +374,30 @@ def plot_polyhedrons( Pair: (7, 11): 154.3 degrees Pair: (8, 9): 154.3 degrees """ - largest_angle_pair = near_180_degrees_atom_indices[label][0] - second_largest_angle_pair = near_180_degrees_atom_indices[label][1] - thrid_largest_angle_pair = near_180_degrees_atom_indices[label][2] - largest_angle = angles[label][largest_angle_pair] - second_largest_angle = angles[label][second_largest_angle_pair] - third_largest_angle = angles[label][thrid_largest_angle_pair] - - if largest_angle == second_largest_angle == third_largest_angle: + largest_angle_pair = ( + near_180_degrees_atom_indices[label][0] + ) + second_largest_angle_pair = ( + near_180_degrees_atom_indices[label][1] + ) + thrid_largest_angle_pair = ( + near_180_degrees_atom_indices[label][2] + ) + largest_angle = angles[label][ + largest_angle_pair + ] + second_largest_angle = angles[label][ + second_largest_angle_pair + ] + third_largest_angle = angles[label][ + thrid_largest_angle_pair + ] + + if ( + largest_angle + == second_largest_angle + == third_largest_angle + ): print( "\nType 15.2. CN=15, top 6, bottom (two split) 6, 3 identical largest angles" ) @@ -321,46 +418,61 @@ def plot_polyhedrons( Pair: (7, 14): 153.3 degrees Pair: (8, 12): 153.3 degrees """ - other_double_split_atom_index = near_180_degrees_atom_indices[ - label - ][3][1] + other_double_split_atom_index = ( + near_180_degrees_atom_indices[label][3][ + 1 + ] + ) # Find the average position between the two atoms in the doublet - first_double_split_atom_index = largest_angle_pair[1] + first_double_split_atom_index = ( + largest_angle_pair[1] + ) point_1 = polyhedron_points_array[ first_double_split_atom_index ] point_2 = polyhedron_points_array[ other_double_split_atom_index ] - average_split_coord = (point_1 + point_2) / 2 + average_split_coord = ( + point_1 + point_2 + ) / 2 # Get the two from the top atom to other top_box_vertices = draw_rectangular_box( - ax, central_atom_coord, single_largest_angle_coord, "red" + ax, + central_atom_coord, + single_largest_angle_coord, + "red", ) count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array + top_box_vertices, + polyhedron_points_array, ) # Draw the other box with the largest angle bottom_box_vertices = draw_rectangular_box( - ax, central_atom_coord, average_split_coord, "purple" + ax, + central_atom_coord, + average_split_coord, + "purple", ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, split_count=2 + bottom_box_vertices, + polyhedron_points_array, + split_count=2, ) if CN == 16: - fourth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ - label - ][3] - fifth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ - label - ][4] - sixth_largest_angle_pair_indicies = near_180_degrees_atom_indices[ - label - ][5] + fourth_largest_angle_pair_indicies = ( + near_180_degrees_atom_indices[label][3] + ) + fifth_largest_angle_pair_indicies = ( + near_180_degrees_atom_indices[label][4] + ) + sixth_largest_angle_pair_indicies = ( + near_180_degrees_atom_indices[label][5] + ) """ @@ -393,30 +505,44 @@ def plot_polyhedrons( """ Draw a box that encompasses 6 atoms at the top ring """ - print("Type 16.1 CN=16, top 6, bottom (three splits) 6") + print( + "Type 16.1 CN=16, top 6, bottom (three splits) 6" + ) # Draw top box with no split top_box_vertices = draw_rectangular_box( ax, central_atom_coord, polyhedron_points_array[ - fourth_largest_angle_pair_indicies[0] + fourth_largest_angle_pair_indicies[ + 0 + ] ], "blue", ) count_atoms_inside_polyhedron( - top_box_vertices, polyhedron_points_array, split_count=1 + top_box_vertices, + polyhedron_points_array, + split_count=1, ) # Draw bottom box with 3 splits - triple_split_coord_1 = polyhedron_points_array[ - fourth_largest_angle_pair_indicies[1] - ] - triple_split_coord_2 = polyhedron_points_array[ - fifth_largest_angle_pair_indicies[1] - ] - triple_split_coord_3 = polyhedron_points_array[ - sixth_largest_angle_pair_indicies[1] - ] + triple_split_coord_1 = ( + polyhedron_points_array[ + fourth_largest_angle_pair_indicies[ + 1 + ] + ] + ) + triple_split_coord_2 = ( + polyhedron_points_array[ + fifth_largest_angle_pair_indicies[1] + ] + ) + triple_split_coord_3 = ( + polyhedron_points_array[ + sixth_largest_angle_pair_indicies[1] + ] + ) average_split_coord = ( triple_split_coord_1 + triple_split_coord_2 @@ -429,7 +555,9 @@ def plot_polyhedrons( "red", ) count_atoms_inside_polyhedron( - bottom_box_vertices, polyhedron_points_array, split_count=3 + bottom_box_vertices, + polyhedron_points_array, + split_count=3, ) plt.show() @@ -462,32 +590,49 @@ def draw_rectangular_box( """ # Calculate the line vector - line_vector = np.array(large_angle_index_1_coord) - np.array( - central_atom_coord + line_vector = np.array( + large_angle_index_1_coord + ) - np.array(central_atom_coord) + line_vector *= ( + extension_factor # Extend the line vector slightly ) - line_vector *= extension_factor # Extend the line vector slightly large_angle_index_1_coord = ( central_atom_coord + line_vector ) # Recalculate the end point coordinate norm_value = 3 # Handling special case where the line vector is vertical or aligned with any axis - if np.all(line_vector[:2] == 0): # Line is vertical (change in z only) + if np.all( + line_vector[:2] == 0 + ): # Line is vertical (change in z only) # Choose arbitrary perpendicular vectors in the XY plane - half_width_vector = np.array([norm_value, 0, 0], dtype=np.float64) - half_height_vector = np.array([0, norm_value, 0], dtype=np.float64) + half_width_vector = np.array( + [norm_value, 0, 0], dtype=np.float64 + ) + half_height_vector = np.array( + [0, norm_value, 0], dtype=np.float64 + ) else: # General case, generate vectors not aligned with the line vector if line_vector[0] == 0: - half_width_vector = np.array([1, 0, 0], dtype=np.float64) + half_width_vector = np.array( + [1, 0, 0], dtype=np.float64 + ) else: half_width_vector = np.array( - [-line_vector[1], line_vector[0], 0], dtype=np.float64 + [-line_vector[1], line_vector[0], 0], + dtype=np.float64, ) - half_width_vector /= np.linalg.norm(half_width_vector) - half_height_vector = np.cross(line_vector, half_width_vector) - half_height_vector /= np.linalg.norm(half_height_vector) + half_width_vector /= np.linalg.norm( + half_width_vector + ) + half_height_vector = np.cross( + line_vector, half_width_vector + ) + half_height_vector /= np.linalg.norm( + half_height_vector + ) # Scale for visibility and additional coverage half_width_vector *= norm_value * scale_factor @@ -496,22 +641,47 @@ def draw_rectangular_box( # Calculate vertices of the box vertices = np.array( [ - central_atom_coord - half_width_vector - half_height_vector, - central_atom_coord + half_width_vector - half_height_vector, - central_atom_coord - half_width_vector + half_height_vector, - central_atom_coord + half_width_vector + half_height_vector, - large_angle_index_1_coord - half_width_vector - half_height_vector, - large_angle_index_1_coord + half_width_vector - half_height_vector, - large_angle_index_1_coord - half_width_vector + half_height_vector, - large_angle_index_1_coord + half_width_vector + half_height_vector, + central_atom_coord + - half_width_vector + - half_height_vector, + central_atom_coord + + half_width_vector + - half_height_vector, + central_atom_coord + - half_width_vector + + half_height_vector, + central_atom_coord + + half_width_vector + + half_height_vector, + large_angle_index_1_coord + - half_width_vector + - half_height_vector, + large_angle_index_1_coord + + half_width_vector + - half_height_vector, + large_angle_index_1_coord + - half_width_vector + + half_height_vector, + large_angle_index_1_coord + + half_width_vector + + half_height_vector, ] ) # Plot the original line ax.plot( - [central_atom_coord[0], large_angle_index_1_coord[0]], - [central_atom_coord[1], large_angle_index_1_coord[1]], - [central_atom_coord[2], large_angle_index_1_coord[2]], + [ + central_atom_coord[0], + large_angle_index_1_coord[0], + ], + [ + central_atom_coord[1], + large_angle_index_1_coord[1], + ], + [ + central_atom_coord[2], + large_angle_index_1_coord[2], + ], color="blue", ) @@ -549,7 +719,9 @@ def is_inside_convex_polyhedron(point, vertices): return hull.find_simplex(point) >= 0 -def count_atoms_inside_polyhedron(vertices, atom_positions, split_count=1): +def count_atoms_inside_polyhedron( + vertices, atom_positions, split_count=1 +): """ Counts how many atoms are inside the convex polyhedron defined by vertices. """ diff --git a/coordination/structure.py b/coordination/structure.py index e1d92a5..a4bbe4b 100644 --- a/coordination/structure.py +++ b/coordination/structure.py @@ -23,23 +23,37 @@ def get_ring_count_above_below_central_atom_z( large_angle_first_idx, large_angle_second_idx, ) = near_180_degrees_atom_indices[label][0] - large_angle_first_idx_z = conn_data[large_angle_first_idx][3][2] - large_angle_second_idx_z = conn_data[large_angle_second_idx][3][2] + large_angle_first_idx_z = conn_data[ + large_angle_first_idx + ][3][2] + large_angle_second_idx_z = conn_data[ + large_angle_second_idx + ][3][2] # Determine the more positive and more negative z values large_angle_higher_z_value = max( - large_angle_first_idx_z, large_angle_second_idx_z + large_angle_first_idx_z, + large_angle_second_idx_z, ) large_angle_lower_z_value = min( - large_angle_first_idx_z, large_angle_second_idx_z + large_angle_first_idx_z, + large_angle_second_idx_z, ) # Count atoms based on their z coordinates relative to the central atom for conn in conn_data: z = conn[3][2] - if central_atom_z < z < large_angle_higher_z_value: + if ( + central_atom_z + < z + < large_angle_higher_z_value + ): central_z_to_top_atom_count += 1 - elif large_angle_lower_z_value < z < central_atom_z: + elif ( + large_angle_lower_z_value + < z + < central_atom_z + ): central_z_to_bottom_atom_count += 1 # Store counts in dictionary diff --git a/coordination/unary.py b/coordination/unary.py index 751a891..54d8059 100644 --- a/coordination/unary.py +++ b/coordination/unary.py @@ -14,12 +14,16 @@ def compute_shortest_distance_for_unary(connected_points): return connected_points[first_key][0][1] -def compute_average_radius_by_shortest_dist(connected_points_group): +def compute_average_radius_by_shortest_dist( + connected_points_group, +): element_shortest_dists = [] for connected_points in connected_points_group: # Compute the shortest distance for the file - shortest_dist = cn_unary.compute_shortest_distance_for_unary( - connected_points + shortest_dist = ( + cn_unary.compute_shortest_distance_for_unary( + connected_points + ) ) element_shortest_dists.append(shortest_dist) @@ -34,7 +38,9 @@ def compute_average_radius_by_shortest_dist(connected_points_group): return 0 -def get_coordination_number_by_dist_min(connected_points_group): +def get_coordination_number_by_dist_min( + connected_points_group, +): """ Computes the largest gap index for each group of connected points based on the shortest distance. """ @@ -61,7 +67,10 @@ def get_coordination_number_by_dist_min(connected_points_group): ) # Calculate the gap and update if this gap is the largest seen if previous_norm_dist is not None: - gap = abs(norm_dist_by_shortest_dist - previous_norm_dist) + gap = abs( + norm_dist_by_shortest_dist + - previous_norm_dist + ) if gap > largest_gap: largest_gap = gap largest_gap_index = i @@ -89,10 +98,14 @@ def find_avg_radius_from_avg_dist_from_central_atom( for connection_data in connected_points[first_key][ :coordination_number ]: - all_dist_avg_per_file += float(connection_data[1]) + all_dist_avg_per_file += float( + connection_data[1] + ) avg_dists_from_central_atom.append( all_dist_avg_per_file / coordination_number ) - avg_radius = round(np.mean(avg_dists_from_central_atom) / 2, 3) + avg_radius = round( + np.mean(avg_dists_from_central_atom) / 2, 3 + ) return avg_radius diff --git a/element_values.xlsx b/element_values.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..2c63d2e7a12563ffde17c799faf0e28ba35efbb8 GIT binary patch literal 5680 zcmZ`-1ymIM*IrUsKv-D9C6$&A32BgSMY<#eB&9UO*U%vl0b7tnuoO$ldz2~|2ckiR6iiHgZ004M^Gq(}_w&2d(MD$%R`XE6c zR?e1MuFfuQJkMNQxV;@6)MNUAn0$otuk!~Mp1)d>{SjECI+FaWBJp8J4Z9=s{KONR zz9HRDMENVTc1H(ACEG$sqocxi1V)eVqeUBomqi^~2NIKf^FdJ+5aK*~I;{3w$H~AD zK0=X!Wv^#rA5EgZ{K(=8*|qY>RSWH`uywc4l+<-~W0TI8bhjsfwl+ z3ttHW1BSeKwEpG5*7&N%7W&8gF#rJ2KOL}icD4TPL4G_^qn(#9)Xe%vlgC(_w025A z32R*3JM3i&<^_sUJ6K22{A^-MDHhVP`}F!^S{I5k_QEieUFVDIL{J%zDU@B_pC$9T zO>#_^`Bwhk4A`k*37l^;6{L6m!4vPP0XOn4J4^}5HgM@MprHb@$-gEXWa5RC%Y<>s zo8!D8P^B`ysC}mL+%?>@;JlgV+;@3Yfp8%^+q7`aZC2rNX_p!hR(HFoh`_b6hdxZ9 zH8xjd@QV9`K^}fa44vMzs88`EaeB9!uC+&EYJbMO|WV{`C+-dyCZck4C!CU@vJmWVK};Ike=-;8(%y zhOMShGiC7wpQ4{=j-B`~Zl&910HcjG$Lzi4$6_M7N{79Pn)fxs+RGxkiih2|>{wVY z%k1+uDQsmGRaG9F7OKl0G#&Huv?A2NjytJO6W5wXRopbQZ_jMYhu%=ICSjqIx-6e>QS znSbc#8E{KO+=gB^rQBp_Xf-R!m9b$SrSFf@RCHpT{McG~Z!$@NNj|%Wt9}(EQmstH zPbP(z8T#&p77b<|K3_^s=xJ3~322GTzqT2#XE8ebq}Vx4LN7;Oc?Nn)q5xUWaQp5y z;_&NMzQPFVY2zF$Ri7Lqm1Plo+ z9QiX>8Dr9WNjyyFD)F&)m5hb%EQ1>Y5TpW}+9S+%RNVIp=Pcs^kS3m*7So2hQsFMt zu3?W3&J>eY+6Ll~m9)4c1aYmV2&#Gc5o&Ho+BM>>FFerJDC~4laJs9utWg`AI zD8W=1{qC2@I8X~+sEA71PVP&6?8_|Ec4g#7aR2j5L_p}cfCFdDiQ-pEl~rPvLa9xD z!CSC21N5F+MD{7s?AGl|Tgj~bo%3lX zC_K%8i;*HuHK<7mE_4acpV!;+-P+Z zp5rdbIdmp&wq7+zARt%ks`{fQskxd(MCGVrz(s?upHR$3Jb|{x>jUkBUnmpLRmObY zC#iA>h-@>KV}0h_Ly@d^@pZtl$8pZ>XPcegkY&+n>^lEwaI+QSRD%6@ICigkPOIGGwA8x&YYhxZfernEV z)P=b-E zrNew!Hp4;?GP|rZ*Z^r}F;{K(b;{&oy`DAwDp5r#p>PO$zeHCV=9cb@Xp=9w)}Np| z<6jhYnSHo`W%`|rQ!Xz6>Hqd^AgI`)xgM^0#+)Hm<+mTikbW^Sn}?cTB7F6=*f8IU z10lJ+hu4RTYxJhDVI8t5!DF1;o- z`<2KRMI=ZQk7LUBzD5YPssR+AyZT8~-qsQGZ6~q?ukruW_r0Zm1Q@l%0Gs(TCU2xVydALz*!BZ z$!_+?Q3lP-G_*JjCrl(@XG2pc$1k^IAOGmQR-Z=|FBKhcs#BpFU=Dp(Dw$UHDz`t` zt2lBu6qZYQe4dLu8zU1->vQ1zJb81HLv8p%#C*bXr3H#E`3Ah=pU zz_Vg}8$o5Mg$K$``B%RD!m4Gm_CaYvY5?jr-_dvN zkJ;^=I|1a6Z! 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""" # Get a list of unique pairs from atomic labels - label_list = cif_parser.get_atom_label_list(cif_loop_values) - all_possible_label_pairs = list(product(label_list, repeat=2)) + label_list = cif_parser.get_atom_label_list( + cif_loop_values + ) + all_possible_label_pairs = list( + product(label_list, repeat=2) + ) # Step 1: Sort each pair to standardize order - sorted_pairs = pair_order.sort_tuple_in_list(all_possible_label_pairs) + sorted_pairs = pair_order.sort_tuple_in_list( + all_possible_label_pairs + ) # Step 2: Get only the unique pairs unique_sorted_pairs = list(set(sorted_pairs)) @@ -86,14 +101,18 @@ def get_all_possible_ordered_label_pairs(cif_loop_values): # Get atom site mixing label for all pairs possible -def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): +def get_atom_site_mixing_dict( + atom_site_mixing_file_info, cif_loop_values +): """ Gets atomic site mixing dictionary for all possible label pairs using cif loop values. """ atom_site_pair_dict = {} - unique_ordered_label_pairs = get_all_possible_ordered_label_pairs( - cif_loop_values + unique_ordered_label_pairs = ( + get_all_possible_ordered_label_pairs( + cif_loop_values + ) ) # Step 1. Check full occupacny at the file level @@ -102,23 +121,36 @@ def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): atom_site_pair_dict[pair] = "4" # Get label dict info and site occupancy sum - cif_loop_value_dict = cif_parser.get_cif_loop_value_dict(cif_loop_values) + cif_loop_value_dict = ( + cif_parser.get_cif_loop_value_dict(cif_loop_values) + ) occupancy_sum = get_coord_occupancy_sum(cif_loop_values) # Step 2. If not, loop through every ordered label pair per file if atom_site_mixing_file_info != "4": for pair in unique_ordered_label_pairs: # Step 1: For the given pair, get the coordinate and occupany info - first_label_coord = cif_loop_value_dict[pair[0]]["coordinates"] - second_label_coord = cif_loop_value_dict[pair[1]]["coordinates"] - - first_label_occ = cif_loop_value_dict[pair[0]]["occupancy"] - second_label_occ = cif_loop_value_dict[pair[1]]["occupancy"] + first_label_coord = cif_loop_value_dict[ + pair[0] + ]["coordinates"] + second_label_coord = cif_loop_value_dict[ + pair[1] + ]["coordinates"] + + first_label_occ = cif_loop_value_dict[pair[0]][ + "occupancy" + ] + second_label_occ = cif_loop_value_dict[pair[1]][ + "occupancy" + ] # Step 3. Check full occupacny at the pair level # Assign "4" for "full_occupancy" - if first_label_occ == 1 and second_label_occ == 1: + if ( + first_label_occ == 1 + and second_label_occ == 1 + ): atom_site_pair_dict[pair] = "4" continue @@ -146,12 +178,18 @@ def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): is_first_label_atomic_mixed = None is_second_label_atomic_mixed = None - if (occupancy_sum[first_label_coord] - first_label_occ) == 0: + if ( + occupancy_sum[first_label_coord] + - first_label_occ + ) == 0: is_first_label_atomic_mixed = False else: is_first_label_atomic_mixed = True - if (occupancy_sum[second_label_coord] - second_label_occ) == 0: + if ( + occupancy_sum[second_label_coord] + - second_label_occ + ) == 0: is_second_label_atomic_mixed = False else: is_second_label_atomic_mixed = True @@ -162,7 +200,8 @@ def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): # Check 1. One of the labels is deficient # Check 2. Both labels are not atomic mixed if ( - is_first_label_site_deficient or is_second_label_deficient + is_first_label_site_deficient + or is_second_label_deficient ) and ( not is_first_label_atomic_mixed and not is_second_label_atomic_mixed @@ -176,7 +215,8 @@ def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): not is_first_label_site_deficient and not is_second_label_deficient ) and ( - is_first_label_atomic_mixed or is_second_label_atomic_mixed + is_first_label_atomic_mixed + or is_second_label_atomic_mixed ): atom_site_pair_dict[pair] = "2" @@ -184,9 +224,11 @@ def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): # Check 1. At least one label is deficient # Check 2. At least one label mixed if ( - is_first_label_site_deficient or is_second_label_deficient + is_first_label_site_deficient + or is_second_label_deficient ) and ( - is_first_label_atomic_mixed or is_second_label_atomic_mixed + is_first_label_atomic_mixed + or is_second_label_atomic_mixed ): atom_site_pair_dict[pair] = "1" diff --git a/main.py b/main.py index 0904590..d945e13 100644 --- a/main.py +++ b/main.py @@ -15,7 +15,7 @@ """ import os -from run import site, system_analysis +from run import site, system_analysis, coordination def main(): @@ -25,20 +25,22 @@ def main(): options = { "1": "Compute the shortest distance from each site.", "2": "Conduct system analysis.", + "3": "Compute cooordination environment", } for key, value in options.items(): print(f"[{key}] {value}") - # choice = input(f"Enter your choice (1-{len(options)}): ") + choice = input( + f"Enter your choice (1-{len(options)}): " + ) - # if choice == "1": - # site.run_site_analysis(script_path) - # elif choice == "2": - # system.run_system_analysis(script_path) - - # site.run_site_analysis(script_path) - # system_analysis.run_system_analysis(script_path) + if choice == "1": + site.run_site_analysis(script_path) + elif choice == "2": + system_analysis.run_system_analysis(script_path) + elif choice == "3": + coordination.run_coordination(script_path) if __name__ == "__main__": diff --git a/plot-histogram.py b/plot-histogram.py index f70138e..d1e1906 100644 --- a/plot-histogram.py +++ b/plot-histogram.py @@ -15,15 +15,21 @@ def plot_histogram(): click.echo("Starting the histogram plotting process...") # 1. Customize the bin width if needed - echo("\nWould you like to customize the histogram width?") - is_custom_design = click.confirm("(Default: Y)", default=True) + echo( + "\nWould you like to customize the histogram width?" + ) + is_custom_design = click.confirm( + "(Default: Y)", default=True + ) if is_custom_design: min_x = click.prompt( - "(1/3) Enter the minimum value for the x-axis", type=float + "(1/3) Enter the minimum value for the x-axis", + type=float, ) max_x = click.prompt( - "(2/3) Enter the maximum value for the x-axis", type=float + "(2/3) Enter the maximum value for the x-axis", + type=float, ) bin_width = click.prompt( @@ -33,28 +39,40 @@ def plot_histogram(): # 2. Choose folders contianing .json script_path = os.path.dirname(os.path.abspath(__file__)) - dir_names_with_json = folder.get_json_dir_names(script_path) + dir_names_with_json = folder.get_json_dir_names( + script_path + ) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_json, ".json" ) num_selected_dirs = len(selected_dirs) if not dir_names_with_json: - click.echo("No folders containing .json files were found.") + click.echo( + "No folders containing .json files were found." + ) return # 3. Plot - for idx, dir_name in enumerate(selected_dirs.values(), start=1): - dir_path = os.path.join(script_path, dir_name, "output") - prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) + for idx, dir_name in enumerate( + selected_dirs.values(), start=1 + ): + dir_path = os.path.join( + script_path, dir_name, "output" + ) + prompt.echo_folder_progress( + idx, dir_name, num_selected_dirs + ) element_pair_dict = None site_pair_dict = None for file_name in os.listdir(dir_path): - if file_name.endswith("_element_pairs.json") or file_name.endswith( - "_site_pairs.json" - ): - json_file_path = os.path.join(dir_path, file_name) + if file_name.endswith( + "_element_pairs.json" + ) or file_name.endswith("_site_pairs.json"): + json_file_path = os.path.join( + dir_path, file_name + ) echo(f"Processing {json_file_path}") with open(json_file_path, "r") as json_file: @@ -65,8 +83,13 @@ def plot_histogram(): site_pair_dict = data # Ensure that both dictionaries are not None before proceeding - histogram_output_dir = os.path.join(script_path, dir_name) - if site_pair_dict is not None and element_pair_dict is not None: + histogram_output_dir = os.path.join( + script_path, dir_name + ) + if ( + site_pair_dict is not None + and element_pair_dict is not None + ): if not is_custom_design: histogram.draw_histograms( site_pair_dict, @@ -76,7 +99,9 @@ def plot_histogram(): if is_custom_design: distances = [min_x, max_x] - bins = histogram.get_bins_from_distances(bin_width, distances) + bins = histogram.get_bins_from_distances( + bin_width, distances + ) histogram.plot_histograms( site_pair_dict, diff --git a/postprocess/bond.py b/postprocess/bond.py index baeacf4..33f00b3 100644 --- a/postprocess/bond.py +++ b/postprocess/bond.py @@ -6,6 +6,7 @@ building dictionaries with shortest distance pairs and their mixing categories, and converting label to element pairs for analysis. """ + import numpy as np from preprocess.cif_parser import get_atom_type @@ -57,13 +58,34 @@ def get_atom_site_labeled_dict( if dist < 0.1: continue - if dist < atom_site_dict[current_site_label]["min_dist"]: - atom_site_dict[current_site_label]["min_dist"] = dist - atom_site_dict[current_site_label]["pairs"] = [label_2] - elif dist == atom_site_dict[current_site_label]["min_dist"]: + if ( + dist + < atom_site_dict[current_site_label][ + "min_dist" + ] + ): + atom_site_dict[current_site_label][ + "min_dist" + ] = dist + atom_site_dict[current_site_label][ + "pairs" + ] = [label_2] + elif ( + dist + == atom_site_dict[current_site_label][ + "min_dist" + ] + ): # Add the label to the pairs list if it's not already included - if label_2 not in atom_site_dict[current_site_label]["pairs"]: - atom_site_dict[current_site_label]["pairs"].append(label_2) + if ( + label_2 + not in atom_site_dict[ + current_site_label + ]["pairs"] + ): + atom_site_dict[current_site_label][ + "pairs" + ].append(label_2) """ Processing 1830597.cif with 333 atoms (1/1) @@ -101,8 +123,10 @@ def get_atom_site_labeled_dict( } }""" - atom_site_dict_postprocessed = postprocess_atom_site_dict( - atom_site_dict, atom_site_mixing_dict, filename + atom_site_dict_postprocessed = ( + postprocess_atom_site_dict( + atom_site_dict, atom_site_mixing_dict, filename + ) ) return atom_site_dict_postprocessed @@ -128,7 +152,9 @@ def postprocess_atom_site_dict( for site1, site2, min_dist in pairs_list: # Use the order_pair_by_mendeleev to order the pair - ordered_pair = pair_order.order_pair_by_mendeleev((site1, site2)) + ordered_pair = pair_order.order_pair_by_mendeleev( + (site1, site2) + ) pair_label = f"{ordered_pair[0]}-{ordered_pair[1]}" # Determine the mixing value from atom_site_mixing_dict @@ -139,14 +165,29 @@ def postprocess_atom_site_dict( if pair_label not in atom_site_dict_processed: atom_site_dict_processed[pair_label] = {} - if filename not in atom_site_dict_processed[pair_label]: - atom_site_dict_processed[pair_label][filename] = [] + if ( + filename + not in atom_site_dict_processed[pair_label] + ): + atom_site_dict_processed[pair_label][ + filename + ] = [] - entry = {"dist": f"{min_dist:.3f}", "mixing": mixing} + entry = { + "dist": f"{min_dist:.3f}", + "mixing": mixing, + } # Append the data and avoid duplicates - if entry not in atom_site_dict_processed[pair_label][filename]: - atom_site_dict_processed[pair_label][filename].append(entry) + if ( + entry + not in atom_site_dict_processed[pair_label][ + filename + ] + ): + atom_site_dict_processed[pair_label][ + filename + ].append(entry) # prompt.print_dict_in_json(atom_site_dict_processed) @@ -162,7 +203,10 @@ def get_shortest_distance(values): for value in values: distance = float(value["dist"]) mixing = int(value["mixing"]) - if shortest_dist is None or distance < shortest_dist: + if ( + shortest_dist is None + or distance < shortest_dist + ): shortest_dist = distance shortest_mixing = mixing return shortest_dist, shortest_mixing @@ -174,13 +218,20 @@ def get_atom_site_dict_with_no_number(input_dict): """ output_dict = {} for pair_key, values in input_dict.items(): - element_pair_key = get_element_pair_from_label_pair(pair_key) + element_pair_key = get_element_pair_from_label_pair( + pair_key + ) output_dict.setdefault(element_pair_key, {}) for id, id_values in values.items(): output_dict[element_pair_key].setdefault(id, []) for value in id_values: - if value not in output_dict[element_pair_key][id]: - output_dict[element_pair_key][id].append(value) + if ( + value + not in output_dict[element_pair_key][id] + ): + output_dict[element_pair_key][ + id + ].append(value) return output_dict @@ -190,10 +241,14 @@ def get_element_dict(input_dict): """ output_dict = {} for pair_key, values in input_dict.items(): - element_pair_key = get_element_pair_from_label_pair(pair_key) + element_pair_key = get_element_pair_from_label_pair( + pair_key + ) output_dict.setdefault(element_pair_key, {}) for id, id_values in values.items(): - shortest_dist, shortest_mixing = get_shortest_distance(id_values) + shortest_dist, shortest_mixing = ( + get_shortest_distance(id_values) + ) output_dict[element_pair_key][id] = [ { "dist": str(shortest_dist), @@ -203,7 +258,9 @@ def get_element_dict(input_dict): return output_dict -def append_atom_site_dict(global_atom_site_pair_dict, atom_site_pair_dict): +def append_atom_site_dict( + global_atom_site_pair_dict, atom_site_pair_dict +): """ Appends atom_site_pair_dict to global_atom_site_pair_dict """ @@ -213,17 +270,31 @@ def append_atom_site_dict(global_atom_site_pair_dict, atom_site_pair_dict): global_atom_site_pair_dict[pair_key] = {} for id, id_values in values.items(): - if id not in global_atom_site_pair_dict[pair_key]: - global_atom_site_pair_dict[pair_key][id] = [] + if ( + id + not in global_atom_site_pair_dict[pair_key] + ): + global_atom_site_pair_dict[pair_key][ + id + ] = [] for value in id_values: - if value not in global_atom_site_pair_dict[pair_key][id]: - global_atom_site_pair_dict[pair_key][id].append(value) + if ( + value + not in global_atom_site_pair_dict[ + pair_key + ][id] + ): + global_atom_site_pair_dict[pair_key][ + id + ].append(value) return global_atom_site_pair_dict -def append_element_site_dict(global_element_pair_dict, atom_site_pair_dict): +def append_element_site_dict( + global_element_pair_dict, atom_site_pair_dict +): """ Appends element_site_pair to global_element_pair_dict """ @@ -237,8 +308,15 @@ def append_element_site_dict(global_element_pair_dict, atom_site_pair_dict): global_element_pair_dict[pair_key][id] = [] for value in id_values: - if value not in global_element_pair_dict[pair_key][id]: - global_element_pair_dict[pair_key][id].append(value) + if ( + value + not in global_element_pair_dict[ + pair_key + ][id] + ): + global_element_pair_dict[pair_key][ + id + ].append(value) return global_element_pair_dict diff --git a/postprocess/bond_missing.py b/postprocess/bond_missing.py index 63ece55..fbbf225 100644 --- a/postprocess/bond_missing.py +++ b/postprocess/bond_missing.py @@ -7,16 +7,24 @@ def get_sorted_missing_pairs(global_element_pair_dict): Returns label tuple list containing pairs not found from CIF. """ - all_pairs = get_all_ordered_pairs_from_set(global_element_pair_dict) + all_pairs = get_all_ordered_pairs_from_set( + global_element_pair_dict + ) pairs_found = set( - tuple(pair_order.order_pair_by_mendeleev(tuple(pair.split("-")))) + tuple( + pair_order.order_pair_by_mendeleev( + tuple(pair.split("-")) + ) + ) for pair in global_element_pair_dict.keys() ) # Sort the pairs in the data as well before comparison missing_label_pairs = [ - pair for pair in all_pairs if pair not in pairs_found + pair + for pair in all_pairs + if pair not in pairs_found ] return missing_label_pairs @@ -38,7 +46,8 @@ def get_all_ordered_pairs_from_set(pair_dict): # Order pairs based on Mendeleev ordering all_pairs_ordered = [ - tuple(pair_order.order_pair_by_mendeleev(pair)) for pair in all_pairs + tuple(pair_order.order_pair_by_mendeleev(pair)) + for pair in all_pairs ] # Remove duplicates from all possible pairs @@ -52,7 +61,11 @@ def get_all_ordered_pairs_from_list(pair_list): Generates all possible unique ordered pairs following a specific order. """ unique_labels = sorted( - set(element for pair in pair_list for element in pair.split("-")) + set( + element + for pair in pair_list + for element in pair.split("-") + ) ) # Generate all possible pairs (with ordering matter) diff --git a/postprocess/environment/env_util.py b/postprocess/environment/env_util.py deleted file mode 100644 index c0ac479..0000000 --- a/postprocess/environment/env_util.py +++ /dev/null @@ -1,125 +0,0 @@ -from preprocess import cif_parser -from util import formula_parser - - -def print_conneted_points(all_labels_connections): - # Print all collected results - print("All labels and their most connected points:") - for label, connections in all_labels_connections.items(): - print(f"\nAtom site {label}:") - for ( - label, - dist, - coords_1, - coords_2, - ) in connections: - print(f"{label} {dist} {coords_1}, {coords_2}") - print() - - -def get_pair_distances_dict_for_binary_ternary( - all_labels_connections, formula -): - num_of_unique_elements = formula_parser.get_num_element(formula) - unique_pairs = get_flattend_pairs(all_labels_connections) - min_dists = get_pairs_min_distances(unique_pairs) - parsed_formula = formula_parser.get_parsed_formula(formula) - - if num_of_unique_elements == 1: - A = parsed_formula[0][0] - AA_min = min_dists.get(tuple(sorted([A, A])), float("inf")) - distances_dict = {"AA": AA_min} - - if num_of_unique_elements == 2: - A = parsed_formula[0][0] # First element symbol - B = parsed_formula[1][0] # Second element symbol - # Binary case: A-A, A-B, B-B - AA_min = min_dists.get(tuple(sorted([A, A])), float("inf")) - AB_min = min_dists.get(tuple(sorted([A, B])), float("inf")) - BB_min = min_dists.get(tuple(sorted([B, B])), float("inf")) - - distances_dict = {"AA": AA_min, "AB": AB_min, "BB": BB_min} - - elif num_of_unique_elements == 3: - # Ternary case: Assume the third element is C - A = parsed_formula[0][0] # First element symbol - B = parsed_formula[1][0] # Second element symbol - C = parsed_formula[2][0] # Third element symbol - RR_min = min_dists.get(tuple(sorted([A, A])), float("inf")) - RM_min = min_dists.get(tuple(sorted([A, B])), float("inf")) - RX_min = min_dists.get(tuple(sorted([A, C])), float("inf")) - MM_min = min_dists.get(tuple(sorted([B, B])), float("inf")) - MX_min = min_dists.get(tuple(sorted([B, C])), float("inf")) - XX_min = min_dists.get(tuple(sorted([C, C])), float("inf")) - - distances_dict = { - "RR": RR_min, - "MM": MM_min, - "XX": XX_min, - "RM": RM_min, - "MX": MX_min, - "RX": RX_min, - } - return distances_dict - - -def get_first_shortest_distances(distances_dict): - """ - Extracts the shortest distance from each list of sorted distances - in the provided dictionary. - """ - shortest_distances = {} - for pair, distances in distances_dict.items(): - # Access the first element of each list, which is the shortest distance - shortest_distances[pair] = distances[0] if distances else float("inf") - return shortest_distances - - -def get_second_sortest_distances(distances_dict): - """ - Extracts the shortest distance from each list of sorted distances - in the provided dictionary. - """ - shortest_distances = {} - for pair, distances in distances_dict.items(): - # Access the first element of each list, which is the shortest distance - shortest_distances[pair] = distances[1] if distances else float("inf") - return shortest_distances - - -def get_pairs_min_distances(pairs: set) -> dict: - """ - Collects all distances for each unique pair of atom types from a set of pairs, - and sorts them from shortest to longest. - """ - - distances_per_bond_pair = {} - - for ref_atom_type, other_atom_type, dist in pairs: - # Sort the pair to avoid duplicate pairs in reverse order - pair_key = tuple(sorted([ref_atom_type, other_atom_type])) - - # Append distance to the list of distances for the current pair - if pair_key not in distances_per_bond_pair: - distances_per_bond_pair[pair_key] = [] - distances_per_bond_pair[pair_key].append(dist) - - # Sort distances for each pair - sorted_distances_per_bond_pair = { - pair: sorted(distances) - for pair, distances in distances_per_bond_pair.items() - } - - return sorted_distances_per_bond_pair - - -def get_flattend_pairs(all_labels_connections: dict) -> set: - unique_set = set() - - for label_type, connections in all_labels_connections.items(): - for connetion in connections: - ref_atom_type = cif_parser.get_atom_type(label_type) - other_atom_type = cif_parser.get_atom_type(connetion[0]) - dist = connetion[1] - unique_set.add((ref_atom_type, other_atom_type, dist)) - return unique_set diff --git a/postprocess/environment/environment_neighbor.py b/postprocess/environment/environment_neighbor.py deleted file mode 100644 index 4e5cc35..0000000 --- a/postprocess/environment/environment_neighbor.py +++ /dev/null @@ -1,168 +0,0 @@ -import numpy as np -from preprocess import supercell, cif_parser -from util import prompt - - -def get_most_connected_point_per_site(label, dist_dict, dist_set): - """ - Identifies the reference point with the highest number of connections - within the shortest distances from a set of distances. - """ - sorted_unique_dists = sorted(dist_set) - # Get the 7 shortest distances - shortest_dists = sorted_unique_dists[:7] - - # Variables to track the reference point with the highest count - max_count = 0 - max_ref_point = None - max_connections = [] - - for ref_idx, connections in dist_dict.items(): - # Initialize a dictionary to count occurrences of each shortest - dist_counts = {dist: 0 for dist in shortest_dists} - - # Count the occurrences of the shortest distances - for _, dist, _, _ in connections: - if dist in dist_counts: - dist_counts[dist] += 1 - - # Calculate the total count of occurrences for this reference point - total_count = sum(dist_counts.values()) - - # Check if this is the maximum we've encountered so far - if total_count > max_count: - max_count = total_count - max_ref_point = ref_idx - max_connections = sorted(connections, key=lambda x: x[1]) - - # Return the max point - if max_ref_point is not None: - return label, [ - (other_label, dist, cart_1, cart_2) - for other_label, dist, cart_1, cart_2 in max_connections - ] - - -def get_nearest_dists_per_site( - filtered_unitcell_points, - supercell_points, - cutoff_radius, - lengths, - angles_rad, -): - # Initialize a dictionary to store the relationships - dist_dict = {} - dist_set = set() - - # Loop through each point in the filtered list - for i, point_1 in enumerate(filtered_unitcell_points): - point_2_info = [] - for j, point_2 in enumerate(supercell_points): - if point_1 == point_2: - continue # Skip comparison with itself - # Convert fractional to Cartesian coordinates - cart_1 = supercell.fractional_to_cartesian( - [point_1[0], point_1[1], point_1[2]], - lengths, - angles_rad, - ) - cart_2 = supercell.fractional_to_cartesian( - [point_2[0], point_2[1], point_2[2]], - lengths, - angles_rad, - ) - - # Calculate the dist between two points - dist = supercell.calc_dist_two_cart_points(cart_1, cart_2) - dist = np.round(dist, 3) - - # Check the dist - if dist < cutoff_radius and dist > 0.1: - point_2_info.append( - ( - point_2[3], # site label - dist, - [ - np.round(cart_1[0], 3), # x - np.round(cart_1[1], 3), # y - np.round(cart_1[2], 3), # z - ], - [ - np.round(cart_2[0], 3), # x - np.round(cart_2[1], 3), # y - np.round(cart_2[2], 3), # z - ], - ) - ) - dist_set.add(dist) - # Store the list in the dictionary with `i` as the key - if point_2_info: - dist_dict[i] = point_2_info - - return dist_dict, dist_set - - -def get_all_labels_connections( - labels, - unitcell_points, - supercell_points, - cutoff_radius, - lengths, - angles, -): - - - """ - Computes all pair distances per site label. - """ - connected_neighbors = {} - for site_label in labels: - filtered_unitcell_points = [ - point for point in unitcell_points if point[3] == site_label - ] - - dist_result = get_nearest_dists_per_site( - filtered_unitcell_points, - supercell_points, - cutoff_radius, - lengths, - angles, - ) - - dist_dict, dist_set = dist_result - - ( - label, - connections, - ) = get_most_connected_point_per_site(site_label, dist_dict, dist_set) - connected_neighbors[label] = connections - return connected_neighbors - - -def remove_duplicates_based_on_coord2(all_labels_connections): - """ - Remove duplicate entries from a dictionary of connections based on the fourth item - in the tuple (coord2) for each label. - """ - new_connections = {} - for label, connections in all_labels_connections.items(): - unique_entries = {} - for connection in connections: - other_label, distance, coord1, coord2 = connection - coord2_key = tuple( - coord2 - ) # Convert the list to a tuple to use it as a dictionary key - - # Store unique connections based on coord2 - if coord2_key not in unique_entries: - unique_entries[coord2_key] = ( - other_label, - distance, - coord1, - coord2, - ) - - # Collect the filtered connections without duplicates - new_connections[label] = list(unique_entries.values()) - - return new_connections diff --git a/postprocess/environment/environment_output.py b/postprocess/environment/environment_output.py index 111e43d..5ce4c3f 100644 --- a/postprocess/environment/environment_output.py +++ b/postprocess/environment/environment_output.py @@ -3,15 +3,24 @@ import pandas as pd -def save_to_excel_json(all_labels_connections, output_folder, filename): +def save_to_excel_json( + all_labels_connections, output_folder, filename +): """ Saves the connection data for each label to an Excel file """ # Save Excel - excel_file_path = os.path.join(output_folder, filename + ".xlsx") + excel_file_path = os.path.join( + output_folder, filename + ".xlsx" + ) # Create an Excel writer object using pandas - with pd.ExcelWriter(excel_file_path, engine="openpyxl") as writer: - for label, connections in all_labels_connections.items(): + with pd.ExcelWriter( + excel_file_path, engine="openpyxl" + ) as writer: + for ( + label, + connections, + ) in all_labels_connections.items(): if connections: # Convert the connection data into a DataFrame df = pd.DataFrame( @@ -26,25 +35,40 @@ def save_to_excel_json(all_labels_connections, output_folder, filename): ) # df = df.drop(columns=["coord_1", "coord_2"]) # Write the DataFrame to an Excel sheet named after the label - df.to_excel(writer, sheet_name=label, index=False) - print(f"Data for {label} saved to Excel sheet.") + df.to_excel( + writer, sheet_name=label, index=False + ) + print( + f"Data for {label} saved to Excel sheet." + ) else: - print(f"No data available for {label}, no sheet created.") + print( + f"No data available for {label}, no sheet created." + ) # Save to JSON - json_file_path = os.path.join(output_folder, filename + ".json") + json_file_path = os.path.join( + output_folder, filename + ".json" + ) with open(json_file_path, "w") as json_file: - json.dump(all_labels_connections, json_file, indent=4) + json.dump( + all_labels_connections, json_file, indent=4 + ) print(f"Data saved to JSON file: {json_file_path}") def save_text_file( - all_labels_connections, output_folder, filename, is_CN_used + all_labels_connections, + output_folder, + filename, + is_CN_used, ): """ Saves the connection data for each label to an .txt file """ - text_file_path = os.path.join(output_folder, filename + ".txt") + text_file_path = os.path.join( + output_folder, filename + ".txt" + ) is_verbose_output = True # Define field widths @@ -56,11 +80,16 @@ def save_text_file( if is_verbose_output: filename += "_v" - text_file_path = os.path.join(output_folder, filename + ".txt") + text_file_path = os.path.join( + output_folder, filename + ".txt" + ) # Create the text file with open(text_file_path, "w") as text_file: - for label, connections in all_labels_connections.items(): + for ( + label, + connections, + ) in all_labels_connections.items(): top_label = ( f"{label} CN:{len(connections)}" if is_CN_used @@ -78,11 +107,17 @@ def save_text_file( ) = connection # Format coordinates and norm_diff to 3 decimal places - coord_1_str = ", ".join(f"{c:.3f}" for c in coord_1) - coord_2_str = ", ".join(f"{c:.3f}" for c in coord_2) + coord_1_str = ", ".join( + f"{c:.3f}" for c in coord_1 + ) + coord_2_str = ", ".join( + f"{c:.3f}" for c in coord_2 + ) distance_str = f"{distance:.3f}" norm_diff_str = ( - f"{norm_diff:.3f}" if norm_diff is not None else "" + f"{norm_diff:.3f}" + if norm_diff is not None + else "" ) if is_verbose_output: @@ -97,6 +132,8 @@ def save_text_file( ) text_file.write("\n") else: - text_file.write(f"No data available for {label}\n\n") + text_file.write( + f"No data available for {label}\n\n" + ) print(f"Data saved to text file: {text_file_path}") diff --git a/postprocess/excel.py b/postprocess/excel.py index dca8627..b59e756 100644 --- a/postprocess/excel.py +++ b/postprocess/excel.py @@ -8,9 +8,15 @@ import pandas as pd -def save_excel_json(global_site_pair_dict, global_element_pair_dict, dir_path): +def save_excel_json( + global_site_pair_dict, + global_element_pair_dict, + dir_path, +): # Save Excel file (1/2) with site pair - write_pair_dict_to_excel_json(global_site_pair_dict, "site", dir_path) + write_pair_dict_to_excel_json( + global_site_pair_dict, "site", dir_path + ) # Save Excel file (2/2) with shortest element pair write_pair_dict_to_excel_json( @@ -19,7 +25,9 @@ def save_excel_json(global_site_pair_dict, global_element_pair_dict, dir_path): print("JSON and Excel saved.") -def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): +def write_pair_dict_to_excel_json( + input_dict, pair_type, dir_path +): """ Writes JSON and Excel files containing pair info, adjusted. Computes and saves the average and standard deviation for the distance. @@ -27,7 +35,9 @@ def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): output_dir = os.path.join(dir_path, "output") os.makedirs(output_dir, exist_ok=True) - folder_name = os.path.basename(os.path.normpath(dir_path)) + folder_name = os.path.basename( + os.path.normpath(dir_path) + ) excel_file_path = os.path.join( output_dir, f"{folder_name}_{pair_type}_pairs.xlsx" ) @@ -42,11 +52,17 @@ def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): "4": "Full occupancy", } - with pd.ExcelWriter(excel_file_path, engine="openpyxl") as excel_writer: + with pd.ExcelWriter( + excel_file_path, engine="openpyxl" + ) as excel_writer: for pair, files_info in input_dict.items(): aggregated_info = [] for file_id, infos in files_info.items(): - for info in infos: # Here infos is a list of dictionaries + for ( + info + ) in ( + infos + ): # Here infos is a list of dictionaries info_copy = info.copy() info_copy["File"] = f"{file_id}.cif" aggregated_info.append(info_copy) @@ -60,7 +76,9 @@ def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): inplace=True, ) - df["Distance"] = pd.to_numeric(df["Distance"], errors="coerce") + df["Distance"] = pd.to_numeric( + df["Distance"], errors="coerce" + ) df["Atomic Mixing"] = ( df["Atomic Mixing"] .astype(str) @@ -96,11 +114,19 @@ def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): # Append the summary rows to the DataFrame summary_df = pd.DataFrame(summary_rows) - final_df = pd.concat([df, summary_df], ignore_index=True) + final_df = pd.concat( + [df, summary_df], ignore_index=True + ) sheet_name = pair[:31] # Excel sheet name limit - final_df.to_excel(excel_writer, sheet_name=sheet_name, index=False) - with open(json_file_path, "w", encoding="utf-8") as json_file: + final_df.to_excel( + excel_writer, + sheet_name=sheet_name, + index=False, + ) + with open( + json_file_path, "w", encoding="utf-8" + ) as json_file: json.dump(input_dict, json_file, indent=4) print(f"{excel_file_path} \n{json_file_path}") diff --git a/postprocess/histogram.py b/postprocess/histogram.py index 2184272..467eb4e 100644 --- a/postprocess/histogram.py +++ b/postprocess/histogram.py @@ -48,8 +48,12 @@ def get_colors_category_mappings(): return categories_colors, categories_mapping -def draw_histograms(site_pair_dict, element_pair_dict, dir_path): - all_distances = get_distances_from_site_pair(site_pair_dict) +def draw_histograms( + site_pair_dict, element_pair_dict, dir_path +): + all_distances = get_distances_from_site_pair( + site_pair_dict + ) config = get_histogram_config() bin_width = config["bin_width"] bins = get_bins_from_distances(bin_width, all_distances) @@ -91,7 +95,9 @@ def get_bins_from_distances(bin_width, all_distances): """ data_range = max(all_distances) - min(all_distances) bin_size = int(np.ceil(data_range / bin_width)) - bins = np.linspace(min(all_distances), max(all_distances), bin_size + 1) + bins = np.linspace( + min(all_distances), max(all_distances), bin_size + 1 + ) return bins @@ -101,7 +107,9 @@ def get_dist_fig_text(all_distances): return f"Distance range: {min_dist}-{max_dist} Å" -def plot_histograms(data, dir_path, bins, all_distances, output_filename): +def plot_histograms( + data, dir_path, bins, all_distances, output_filename +): ( categories_colors, categories_mapping, @@ -114,34 +122,55 @@ def plot_histograms(data, dir_path, bins, all_distances, output_filename): ordered_keys = ["4", "2", "1", "3"] legend_handles = [ - plt.Rectangle((0, 0), 1, 1, color=categories_colors[cat]) + plt.Rectangle( + (0, 0), 1, 1, color=categories_colors[cat] + ) for cat in ordered_keys ] - legend_labels = [categories_mapping[cat] for cat in ordered_keys] + legend_labels = [ + categories_mapping[cat] for cat in ordered_keys + ] dist_fig_text = get_dist_fig_text(all_distances) num_pairs = len(data) - total_images = np.ceil(num_pairs / histograms_per_image).astype(int) + total_images = np.ceil( + num_pairs / histograms_per_image + ).astype(int) data_pairs = list(data.items()) # Calculate the number of rows based on the maximum histograms per image - num_rows = np.ceil(histograms_per_image / max_columns).astype(int) - sheet_size = (max_columns * 4, num_rows * 3) # Fixed sheet size + num_rows = np.ceil( + histograms_per_image / max_columns + ).astype(int) + sheet_size = ( + max_columns * 4, + num_rows * 3, + ) # Fixed sheet size single_histogram_dir = os.path.join( - dir_path, "output", "single_histogram", output_filename + dir_path, + "output", + "single_histogram", + output_filename, ) os.makedirs(single_histogram_dir, exist_ok=True) for image_num in range(total_images): start_index = image_num * histograms_per_image - end_index = min((image_num + 1) * histograms_per_image, num_pairs) + end_index = min( + (image_num + 1) * histograms_per_image, + num_pairs, + ) current_pairs = data_pairs[start_index:end_index] - fig, axes = plt.subplots(num_rows, max_columns, figsize=sheet_size) + fig, axes = plt.subplots( + num_rows, max_columns, figsize=sheet_size + ) axes = np.atleast_2d(axes).flatten() - for i, (pair_key, records) in enumerate(current_pairs): + for i, (pair_key, records) in enumerate( + current_pairs + ): ax = axes[i] ax.set_title(pair_key) @@ -162,31 +191,49 @@ def plot_histograms(data, dir_path, bins, all_distances, output_filename): ax.hist( stacked_data, bins=bins, - color=[categories_colors[cat] for cat in labels], - label=[categories_mapping[cat] for cat in labels], + color=[ + categories_colors[cat] + for cat in labels + ], + label=[ + categories_mapping[cat] + for cat in labels + ], stacked=True, edgecolor="black", ) ax.set_xlabel("Distance (Å)") ax.set_ylabel("Count") - ax.yaxis.set_major_locator(MaxNLocator(integer=True)) + ax.yaxis.set_major_locator( + MaxNLocator(integer=True) + ) # Individual histogram figure with same format - single_fig, single_ax = plt.subplots(figsize=(4, 3)) + single_fig, single_ax = plt.subplots( + figsize=(4, 3) + ) single_ax.hist( stacked_data, bins=bins, - color=[categories_colors[cat] for cat in labels], + color=[ + categories_colors[cat] + for cat in labels + ], stacked=True, edgecolor="black", ) single_ax.set_title(pair_key) single_ax.set_xlabel("Distance (Å)") single_ax.set_ylabel("Count") - single_ax.yaxis.set_major_locator(MaxNLocator(integer=True)) + single_ax.yaxis.set_major_locator( + MaxNLocator(integer=True) + ) single_fig.tight_layout(rect=[0, 0, 1, 1]) single_fig.savefig( - os.path.join(single_histogram_dir, f"{pair_key}.png"), + os.path.join( + single_histogram_dir, + f"{pair_key}.png", + ), dpi=150, ) plt.close(single_fig) @@ -227,7 +274,10 @@ def plot_histograms(data, dir_path, bins, all_distances, output_filename): output_dir = os.path.join(dir_path, "output") os.makedirs(output_dir, exist_ok=True) fig.savefig( - os.path.join(output_dir, f"{output_filename}_{image_num + 1}.png"), + os.path.join( + output_dir, + f"{output_filename}_{image_num + 1}.png", + ), dpi=150, ) plt.close(fig) diff --git a/postprocess/pair_order.py b/postprocess/pair_order.py index 00ac05d..6ee1bbb 100644 --- a/postprocess/pair_order.py +++ b/postprocess/pair_order.py @@ -15,7 +15,9 @@ def get_mendeleev_num_from_tuple(pair_tuple): second_element = cif_parser.get_atom_type(pair_tuple[1]) # Read Excel - df = pd.read_excel("data/element_Mendeleev_numbers.xlsx") + df = pd.read_excel( + "data/element_Mendeleev_numbers.xlsx" + ) # Get Mendeleev number for the first element first_mendeleev_num = df.loc[ diff --git a/postprocess/system/figure/binary.py b/postprocess/system/figure/binary.py index f0a8abb..cef10fb 100644 --- a/postprocess/system/figure/binary.py +++ b/postprocess/system/figure/binary.py @@ -6,14 +6,17 @@ def draw_horizontal_lines_with_multiple_marks( - formula, bond_fractions_per_formula, structures, is_single_binary + formula, + bond_fractions_per_formula, + structures, + is_single_binary, ): # Draw the horizontal line plt.plot([0, 1], [0, 0], "k-", lw=2) for i, _ in enumerate(structures): - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula + parsed_normalized_formula = ( + formula_parser.get_parsed_norm_formula(formula) ) A_label, _ = parsed_normalized_formula[0] diff --git a/postprocess/system/figure/color.py b/postprocess/system/figure/color.py index 0afa32d..c147171 100644 --- a/postprocess/system/figure/color.py +++ b/postprocess/system/figure/color.py @@ -2,4 +2,11 @@ def get_hexagon_vertex_colors(is_binary): if is_binary: return ["blue", "cyan", "green"] else: - return ["blue", "cyan", "green", "yellow", "red", "magenta"] + return [ + "blue", + "cyan", + "green", + "yellow", + "red", + "magenta", + ] diff --git a/postprocess/system/figure/hexagon.py b/postprocess/system/figure/hexagon.py index 8df7c67..1eda875 100644 --- a/postprocess/system/figure/hexagon.py +++ b/postprocess/system/figure/hexagon.py @@ -6,7 +6,9 @@ def get_hexagon_points(center, size): """Generate points for a hexagon rotated to stand on a vertex.""" - angles = np.linspace(0, 2 * np.pi, 7, endpoint=True) + 7 * ( + angles = np.linspace( + 0, 2 * np.pi, 7, endpoint=True + ) + 7 * ( np.pi / 6 ) # Rotate by 30 degrees x_hex = center[0] + size * np.cos(angles) @@ -33,7 +35,9 @@ def draw_single_hexagon_and_lines_per_center_point( colors = color.get_hexagon_vertex_colors(is_pure_binary) # Get hexagon poitns - x_hex_pts, y_hex_pts = get_hexagon_points(center_pt, radius) + x_hex_pts, y_hex_pts = get_hexagon_points( + center_pt, radius + ) if is_for_individual_hexagon: black_line_width = color_line_width + 2.5 @@ -68,10 +72,19 @@ def draw_single_hexagon_and_lines_per_center_point( def draw_hexagon_outline(x_hex_pts, y_hex_pts, lw, color): - plt.plot(x_hex_pts, y_hex_pts, "-", lw=lw, color=color, zorder=3) + plt.plot( + x_hex_pts, + y_hex_pts, + "-", + lw=lw, + color=color, + zorder=3, + ) -def draw_hexagon_center_to_vertex(center_pt, x_hex_pts, y_hex_pts, lw, color): +def draw_hexagon_center_to_vertex( + center_pt, x_hex_pts, y_hex_pts, lw, color +): # Draw center to vertices for x, y in zip(x_hex_pts, y_hex_pts): plt.plot( @@ -115,12 +128,18 @@ def draw_colored_and_black_lines( def get_norm_positions(x, y, center_pt, bond_fraction): - norm_x = center_pt[0] + bond_fraction * (x - center_pt[0]) - norm_y = center_pt[1] + bond_fraction * (y - center_pt[1]) + norm_x = center_pt[0] + bond_fraction * ( + x - center_pt[0] + ) + norm_y = center_pt[1] + bond_fraction * ( + y - center_pt[1] + ) return norm_x, norm_y -def compute_unit_vector_dist(center_pt, x_other_pt, y_other_pt): +def compute_unit_vector_dist( + center_pt, x_other_pt, y_other_pt +): # Calculate the unit vector for the color point dx = x_other_pt - center_pt[0] dy = y_other_pt - center_pt[1] @@ -150,18 +169,30 @@ def plot_colored_black_lines_with_fraction( ) # Calculate the unit vector for the hexagon vertex - hex_unit_vector, dist_hex = compute_unit_vector_dist( - center_pt, x_hex_pt, y_hex_pt + hex_unit_vector, dist_hex = ( + compute_unit_vector_dist( + center_pt, x_hex_pt, y_hex_pt + ) ) # Adjust endpoint by half the marker radius marker_adjustment = lw * scale - start_offset = marker_adjustment / 2 # Half the marker size - start_color_x = center_pt[0] + hex_unit_vector[0] * start_offset - start_color_y = center_pt[1] + hex_unit_vector[1] * start_offset + start_offset = ( + marker_adjustment / 2 + ) # Half the marker size + start_color_x = ( + center_pt[0] + hex_unit_vector[0] * start_offset + ) + start_color_y = ( + center_pt[1] + hex_unit_vector[1] * start_offset + ) - end_color_x = center_pt[0] + unit_vector[0] * (dist - start_offset) - end_color_y = center_pt[1] + unit_vector[1] * (dist - start_offset) + end_color_x = center_pt[0] + unit_vector[0] * ( + dist - start_offset + ) + end_color_y = center_pt[1] + unit_vector[1] * ( + dist - start_offset + ) # Draw the colored line plt.plot( @@ -190,18 +221,30 @@ def plot_colored_black_lines_with_fraction( ) # Calculate the unit vector for the hexagon vertex - hex_unit_vector, dist_hex = compute_unit_vector_dist( - center_pt, x_hex_pt, y_hex_pt + hex_unit_vector, dist_hex = ( + compute_unit_vector_dist( + center_pt, x_hex_pt, y_hex_pt + ) ) # Adjust endpoint by half the marker radius marker_adjustment = lw * scale - start_offset = marker_adjustment / 2 # Half the marker size - start_color_x = center_pt[0] + hex_unit_vector[0] * start_offset - start_color_y = center_pt[1] + hex_unit_vector[1] * start_offset + start_offset = ( + marker_adjustment / 2 + ) # Half the marker size + start_color_x = ( + center_pt[0] + hex_unit_vector[0] * start_offset + ) + start_color_y = ( + center_pt[1] + hex_unit_vector[1] * start_offset + ) - end_color_x = center_pt[0] + unit_vector[0] * (dist - start_offset) - end_color_y = center_pt[1] + unit_vector[1] * (dist - start_offset) + end_color_x = center_pt[0] + unit_vector[0] * ( + dist - start_offset + ) + end_color_y = center_pt[1] + unit_vector[1] * ( + dist - start_offset + ) # Draw the colored line plt.plot( diff --git a/postprocess/system/figure/ternary.py b/postprocess/system/figure/ternary.py index 54c744f..e6c10bc 100644 --- a/postprocess/system/figure/ternary.py +++ b/postprocess/system/figure/ternary.py @@ -35,7 +35,10 @@ def draw_ternary_frame(v0, v1, v2): # Plotting the enhanced triangle plt.figure(figsize=(8, 6)) triangle = plt.Polygon( - [v0, v1, v2], edgecolor="k", facecolor="none", zorder=3 + [v0, v1, v2], + edgecolor="k", + facecolor="none", + zorder=3, ) plt.gca().add_patch(triangle) # Set new plot limits here @@ -46,23 +49,34 @@ def draw_ternary_frame(v0, v1, v2): plt.gca().set_aspect("equal", adjustable="box") -def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): +def draw_extra_frame_for_binary_tags( + v0, v1, v2, unique_formulas +): """ Draw extra edges on the traingle with tags found on binary compounds """ # First from the structure dict, we get all unique formulas - formula_tag_tuples = string_parser.parse_formulas_with_underscore( - unique_formulas + formula_tag_tuples = ( + string_parser.parse_formulas_with_underscore( + unique_formulas + ) ) ( R_element, M_element, X_element, - ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) + ) = formula_parser.get_RMX_sorted_formula_from_formulas( + unique_formulas + ) - tags_count = formula_parser.count_formula_with_tags_in_ternary( - formula_tag_tuples, R_element, M_element, X_element + tags_count = ( + formula_parser.count_formula_with_tags_in_ternary( + formula_tag_tuples, + R_element, + M_element, + X_element, + ) ) # Draw edges of the traingle # The following is the not refactored logic at the moment for flexibility @@ -203,17 +217,24 @@ def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): ] p1_green = [ - (1 - fraction) * v2[0] + fraction * v0[0], # x coordinate - (1 - fraction) * v2[1] + fraction * v0[1], # y coordinate + (1 - fraction) * v2[0] + + fraction * v0[0], # x coordinate + (1 - fraction) * v2[1] + + fraction * v0[1], # y coordinate ] p2_green = [ - (1 - fraction) * v2[0] + fraction * v1[0], # x coordinate - (1 - fraction) * v2[1] + fraction * v1[1], # y coordinate + (1 - fraction) * v2[0] + + fraction * v1[0], # x coordinate + (1 - fraction) * v2[1] + + fraction * v1[1], # y coordinate ] # Create filled polygons along the edges filled_edge1 = plt.Polygon( - [v0, p0_red, p1_red], closed=True, color="blue", alpha=alpha + [v0, p0_red, p1_red], + closed=True, + color="blue", + alpha=alpha, ) filled_edge2 = plt.Polygon( [v1, p0_blue, p2_blue], @@ -233,7 +254,9 @@ def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): plt.gca().add_patch(filled_edge3) -def draw_triangular_grid(v0, v1, v2, alpha, line_width, n_lines=10): +def draw_triangular_grid( + v0, v1, v2, alpha, line_width, n_lines=10 +): # Line parallel to v2v0 (right slant) for i in range(1, n_lines): t = i / n_lines diff --git a/postprocess/system/system_color.py b/postprocess/system/system_color.py index 85dabf4..10fdb9c 100644 --- a/postprocess/system/system_color.py +++ b/postprocess/system/system_color.py @@ -8,7 +8,9 @@ from postprocess.system.figure import ternary from util import formula_parser -from postprocess.system.figure.color import get_hexagon_vertex_colors +from postprocess.system.figure.color import ( + get_hexagon_vertex_colors, +) from postprocess.system import system_util @@ -56,8 +58,10 @@ def save_color_map( mesh_grid_points = 1000 # Draw boundary edges - (R, M, X) = formula_parser.get_RMX_sorted_formula_from_formulas( - unique_formulas + (R, M, X) = ( + formula_parser.get_RMX_sorted_formula_from_formulas( + unique_formulas + ) ) corners = [(0, 0), (1, 0), (0.5, np.sqrt(3) / 2)] @@ -92,7 +96,9 @@ def save_color_map( if tag: continue - bond_fractions_first_structure = bond_fractions[0] + bond_fractions_first_structure = bond_fractions[ + 0 + ] ( A_norm_comp, B_norm_comp, @@ -102,11 +108,17 @@ def save_color_map( ) # Calculate coordinates based on the normalized composition total = A_norm_comp + B_norm_comp + C_norm_comp - x_coord = 0.5 * (2 * B_norm_comp + C_norm_comp) / total + x_coord = ( + 0.5 + * (2 * B_norm_comp + C_norm_comp) + / total + ) y_coord = (np.sqrt(3) / 2) * C_norm_comp / total x_all_per_bond_type.append(x_coord) y_all_per_bond_type.append(y_coord) - z_all_per_bond_type.append(bond_fractions_first_structure[i]) + z_all_per_bond_type.append( + bond_fractions_first_structure[i] + ) formulas.append(formula) """ @@ -135,11 +147,15 @@ def save_color_map( xi, yi = np.meshgrid( np.linspace(0, 1, mesh_grid_points), - np.linspace(0, np.sqrt(3) / 2, mesh_grid_points), + np.linspace( + 0, np.sqrt(3) / 2, mesh_grid_points + ), ) except ValueError as e: - print(f"Skipping triangulation/interpolation. {e}") + print( + f"Skipping triangulation/interpolation. {e}" + ) continue interp = mtri.CubicTriInterpolator( @@ -149,8 +165,10 @@ def save_color_map( zi = interp(xi, yi) # Create a custom color map from white to the specified color - custom_color_map = mcolors.LinearSegmentedColormap.from_list( - "custom", ["white", color] + custom_color_map = ( + mcolors.LinearSegmentedColormap.from_list( + "custom", ["white", color] + ) ) # Plot individual color maps if not is_colors_combined: @@ -163,7 +181,9 @@ def save_color_map( alpha=1 - transparency, ) bond_pair_string = ( - possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] + possible_bond_pairs[i][0] + + "-" + + possible_bond_pairs[i][1] ) ax.plot( @@ -187,7 +207,11 @@ def save_color_map( ax.set_axis_off() ax.set_aspect("equal") ax.figure.savefig( - join(output_dir, f"color_map_{bond_pair_string}.png"), dpi=300 + join( + output_dir, + f"color_map_{bond_pair_string}.png", + ), + dpi=300, ) ax.cla() continue @@ -201,7 +225,9 @@ def save_color_map( alpha=1 - transparency, ) bond_pair_string = ( - possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] + possible_bond_pairs[i][0] + + "-" + + possible_bond_pairs[i][1] ) ternary.add_vertex_labels( @@ -236,5 +262,9 @@ def save_color_map( ax.grid(False) ax.set_axis_off() - ax.set_aspect("equal") # Ensure the axis are of equal size - ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) + ax.set_aspect( + "equal" + ) # Ensure the axis are of equal size + ax.figure.savefig( + join(output_dir, f"color_map_overall"), dpi=300 + ) diff --git a/postprocess/system/system_excel.py b/postprocess/system/system_excel.py index afba2e2..5dcb7de 100644 --- a/postprocess/system/system_excel.py +++ b/postprocess/system/system_excel.py @@ -3,17 +3,25 @@ from os.path import join -def save_structure_analysis_excel(structure_dict, output_dir): +def save_structure_analysis_excel( + structure_dict, output_dir +): data = [] structure_list = [] # Populate the data list with structured data from the dictionary for structure, info in structure_dict.items(): - first_formula = info["formulas"][0] if info["formulas"] else "N/A" + first_formula = ( + info["formulas"][0] + if info["formulas"] + else "N/A" + ) structure_list.append(structure) first_row = True - for bond_type, bond_info in info["bond_data"].items(): + for bond_type, bond_info in info[ + "bond_data" + ].items(): row = [ first_formula if first_row else "", structure if first_row else "", @@ -21,18 +29,32 @@ def save_structure_analysis_excel(structure_dict, output_dir): bond_info["unique_bond_count"], bond_info["total_bond_count"], bond_info["avg_bond_length"], - bond_info.get("std_dev_bond_length", 0) - if not np.isnan(bond_info.get("std_dev_bond_length", 0)) - else 0, - bond_info.get("variance_bond_length", 0) - if not np.isnan(bond_info.get("variance_bond_length", 0)) - else 0, + ( + bond_info.get("std_dev_bond_length", 0) + if not np.isnan( + bond_info.get( + "std_dev_bond_length", 0 + ) + ) + else 0 + ), + ( + bond_info.get("variance_bond_length", 0) + if not np.isnan( + bond_info.get( + "variance_bond_length", 0 + ) + ) + else 0 + ), ] data.append(row) first_row = False # Add an empty row to visually separate structures - data.append([""] * 8) # Assuming there are 8 columns + data.append( + [""] * 8 + ) # Assuming there are 8 columns # Create a DataFrame df = pd.DataFrame( @@ -50,27 +72,40 @@ def save_structure_analysis_excel(structure_dict, output_dir): ) # Save DataFrame to an Excel file - output_file_path = join(output_dir, "system_analysis_main.xlsx") + output_file_path = join( + output_dir, "system_analysis_main.xlsx" + ) df.to_excel(output_file_path, index=False) print(df.head(40)) -def save_bond_overview_excel(structure_dict, possible_bond_pairs, output_dir): - bond_types = [f"{pair[0]}-{pair[1]}" for pair in possible_bond_pairs] +def save_bond_overview_excel( + structure_dict, possible_bond_pairs, output_dir +): + bond_types = [ + f"{pair[0]}-{pair[1]}" + for pair in possible_bond_pairs + ] # Initialize structure bond counts - unique_structure_bond_counts = {bond: 0 for bond in bond_types} + unique_structure_bond_counts = { + bond: 0 for bond in bond_types + } data = [] file_to_structure = {} - unique_structure_bond_counts = {bond: 0 for bond in bond_types} + unique_structure_bond_counts = { + bond: 0 for bond in bond_types + } for structure, info in structure_dict.items(): # Initialize structure-level bond counts if structure not in unique_structure_bond_counts: for bond in bond_types: unique_structure_bond_counts[bond] += ( - info["bond_data"].get(bond, {}).get("unique_bond_count", 0) + info["bond_data"] + .get(bond, {}) + .get("unique_bond_count", 0) ) for file in info.get("files", []): @@ -80,9 +115,15 @@ def save_bond_overview_excel(structure_dict, possible_bond_pairs, output_dir): **{bond: 0 for bond in bond_types}, } - for bond_type, bond_info in info["bond_data"].items(): - bond_count = bond_info.get("unique_bond_count", 0) - file_to_structure[file][bond_type] += bond_count + for bond_type, bond_info in info[ + "bond_data" + ].items(): + bond_count = bond_info.get( + "unique_bond_count", 0 + ) + file_to_structure[file][ + bond_type + ] += bond_count for file, bond_counts in file_to_structure.items(): row = [file, bond_counts.pop("Structure")] + [ @@ -92,38 +133,52 @@ def save_bond_overview_excel(structure_dict, possible_bond_pairs, output_dir): # Calculate total bond counts across all files total_bonds = { - bond: sum(file_to_structure[file][bond] for file in file_to_structure) + bond: sum( + file_to_structure[file][bond] + for file in file_to_structure + ) for bond in bond_types } - total_row = ["", "All files"] + [total_bonds[bond] for bond in bond_types] + total_row = ["", "All files"] + [ + total_bonds[bond] for bond in bond_types + ] data.append(total_row) # Use already summed unique structure bond counts unique_total_row = ["", "Unique structures"] + [ - unique_structure_bond_counts[bond] for bond in bond_types + unique_structure_bond_counts[bond] + for bond in bond_types ] data.append(unique_total_row) # Add bond fraction rows unique_total_bonds = { - bond: unique_structure_bond_counts[bond] for bond in bond_types + bond: unique_structure_bond_counts[bond] + for bond in bond_types } total_unique_bonds = sum(unique_total_bonds.values()) bond_fractions = [ - unique_total_bonds[bond] / total_unique_bonds - if total_unique_bonds > 0 - else 0 + ( + unique_total_bonds[bond] / total_unique_bonds + if total_unique_bonds > 0 + else 0 + ) for bond in bond_types ] bond_fractions = np.around(bond_fractions, 3).tolist() - bond_fraction_row = ["", "Bond fraction"] + bond_fractions + bond_fraction_row = [ + "", + "Bond fraction", + ] + bond_fractions data.append(bond_fraction_row) columns = ["Entry", "Structure"] + bond_types df = pd.DataFrame(data, columns=columns) - output_file_path = join(output_dir, "system_analysis_files.xlsx") + output_file_path = join( + output_dir, "system_analysis_files.xlsx" + ) df.to_excel(output_file_path, index=False) print(df.head(20)) diff --git a/postprocess/system/system_figure.py b/postprocess/system/system_figure.py index 535e88d..270b6a1 100644 --- a/postprocess/system/system_figure.py +++ b/postprocess/system/system_figure.py @@ -12,7 +12,9 @@ def shift_points_xy(point, x_shift, y_shift=0): # Shift a point along the x-axis and y-axis - return np.array([point[0] + x_shift, point[1] + y_shift]) + return np.array( + [point[0] + x_shift, point[1] + y_shift] + ) def draw_ternary_figure( @@ -34,7 +36,9 @@ def draw_ternary_figure( # Trinagle frame v0, v1, v2 = ternary.generate_traingle_vertex_points() ternary.draw_ternary_frame(v0, v1, v2) - ternary.draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas) + ternary.draw_extra_frame_for_binary_tags( + v0, v1, v2, unique_formulas + ) ternary.draw_filled_edges(v0, v1, v2) ternary.draw_triangular_grid( v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 @@ -44,8 +48,10 @@ def draw_ternary_figure( # Add legend legend_radius = 0.06 - R, M, X = formula_parser.get_RMX_sorted_formula_from_formulas( - unique_formulas + R, M, X = ( + formula_parser.get_RMX_sorted_formula_from_formulas( + unique_formulas + ) ) bond_pair_labels = formula_parser.generate_ordered_bond_labels_from_RMX( R, M, X @@ -86,29 +92,45 @@ def draw_ternary_figure( R_element, M_element, X_element, - ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) + ) = formula_parser.get_RMX_sorted_formula_from_formulas( + unique_formulas + ) # Get all unique formulas for formula in unique_formulas: ( bond_fractions_per_formula, structures, - ) = system_util.extract_bond_info_per_formula(formula, structure_dict) + ) = system_util.extract_bond_info_per_formula( + formula, structure_dict + ) for i, structure in enumerate(structures): - formula_formatted = formula_parser.get_subscripted_formula(formula) + formula_formatted = ( + formula_parser.get_subscripted_formula( + formula + ) + ) - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula + parsed_normalized_formula = ( + formula_parser.get_parsed_norm_formula( + formula + ) ) - num_of_elements = formula_parser.get_num_element(formula) + num_of_elements = ( + formula_parser.get_num_element(formula) + ) center_pt = None if num_of_elements == 3: - R_norm_index = parsed_normalized_formula[0][1] - M_norm_index = parsed_normalized_formula[1][1] + R_norm_index = parsed_normalized_formula[0][ + 1 + ] + M_norm_index = parsed_normalized_formula[1][ + 1 + ] R_label = parsed_normalized_formula[0][0] M_label = parsed_normalized_formula[1][0] X_label = parsed_normalized_formula[2][0] @@ -127,7 +149,9 @@ def draw_ternary_figure( bond_fractions_per_formula[i], ) # Add vertex label using ternary formula - ternary.add_vertex_labels(v0, v1, v2, labels) + ternary.add_vertex_labels( + v0, v1, v2, labels + ) # For binary if num_of_elements == 2: @@ -140,76 +164,103 @@ def draw_ternary_figure( tag = formula_parser.extract_tag(formula) # Now, if the formula contains any of the tags, then we alter - A_norm_index = float(parsed_normalized_formula[0][1]) - B_norm_index = float(parsed_normalized_formula[1][1]) + A_norm_index = float( + parsed_normalized_formula[0][1] + ) + B_norm_index = float( + parsed_normalized_formula[1][1] + ) A_label = parsed_normalized_formula[0][0] B_label = parsed_normalized_formula[1][0] labels = [A_label, B_label] - if A_label == R_element and B_label == M_element: + if ( + A_label == R_element + and B_label == M_element + ): # ErCo - center_pt = ( - ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - B_norm_index, - ) + center_pt = ternary.get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + A_norm_index, + B_norm_index, ) if tag == "lt": - center_pt = shift_points_xy(center_pt, 0.0, -0.1) + center_pt = shift_points_xy( + center_pt, 0.0, -0.1 + ) if tag == "ht": - center_pt = shift_points_xy(center_pt, 0.0, -0.2) + center_pt = shift_points_xy( + center_pt, 0.0, -0.2 + ) if tag is not None: - center_pt = shift_points_xy(center_pt, 0.0, -0.1) + center_pt = shift_points_xy( + center_pt, 0.0, -0.1 + ) hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, bond_fractions_per_formula[i] + center_pt, + bond_fractions_per_formula[i], ) - if A_label == R_element and B_label == X_element: - center_pt = ( - ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - 0.0, - ) + if ( + A_label == R_element + and B_label == X_element + ): + center_pt = ternary.get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + A_norm_index, + 0.0, ) if tag == "lt": - center_pt = shift_points_xy(center_pt, -0.1, 0.0) + center_pt = shift_points_xy( + center_pt, -0.1, 0.0 + ) if tag == "ht": - center_pt = shift_points_xy(center_pt, -0.2, 0.0) + center_pt = shift_points_xy( + center_pt, -0.2, 0.0 + ) if tag is not None: - center_pt = shift_points_xy(center_pt, -0.1, 0.0) + center_pt = shift_points_xy( + center_pt, -0.1, 0.0 + ) hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions_per_formula[i], ) - if A_label == M_element and B_label == X_element: + if ( + A_label == M_element + and B_label == X_element + ): # CoIn2 - center_pt = ( - ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - 0, - (1 - B_norm_index), - ) + center_pt = ternary.get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + 0, + (1 - B_norm_index), ) if tag == "lt": - center_pt = shift_points_xy(center_pt, 0.1, 0.0) + center_pt = shift_points_xy( + center_pt, 0.1, 0.0 + ) if tag == "ht": - center_pt = shift_points_xy(center_pt, 0.2, 0.0) + center_pt = shift_points_xy( + center_pt, 0.2, 0.0 + ) if tag is not None: - center_pt = shift_points_xy(center_pt, 0.1, 0.0) + center_pt = shift_points_xy( + center_pt, 0.1, 0.0 + ) hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, bond_fractions_per_formula[i] + center_pt, + bond_fractions_per_formula[i], ) # Write one of the chemical formulas plt.text( @@ -229,7 +280,9 @@ def draw_ternary_figure( zorder=6, ) - output_filepath = os.path.join(output_dir, "ternary.png") + output_filepath = os.path.join( + output_dir, "ternary.png" + ) plt.axis("off") plt.savefig(output_filepath, dpi=300) plt.close() @@ -258,7 +311,9 @@ def draw_hexagon_for_individual_figure( formula_font_size = 15 formula_offset = -2.5 - individuals_dir = os.path.join(output_dir, "individuals") + individuals_dir = os.path.join( + output_dir, "individuals" + ) os.makedirs( individuals_dir, exist_ok=True ) # Create the directory if it doesn't exist @@ -268,8 +323,12 @@ def draw_hexagon_for_individual_figure( structure_dict, structure ) formulas, bond_labels, bond_fractions = result - formula = formula_parser.get_subscripted_formula(formulas[0]) - structure = formula_parser.get_subscripted_formula(structure) + formula = formula_parser.get_subscripted_formula( + formulas[0] + ) + structure = formula_parser.get_subscripted_formula( + structure + ) fig, ax = plt.subplots(figsize=(3, 3.5), dpi=300) plt.subplots_adjust(top=1.1) @@ -286,7 +345,9 @@ def draw_hexagon_for_individual_figure( is_for_individual_hexagon=True, ) - plt.scatter(0, 0, color="black", s=core_dot_radius, zorder=5) + plt.scatter( + 0, 0, color="black", s=core_dot_radius, zorder=5 + ) # Add formula/structure names plt.text( @@ -300,16 +361,22 @@ def draw_hexagon_for_individual_figure( label_radius = radius + label_offset # Get the points for label positioning using the increased radius - x_label_pts, y_label_pts = hexagon.get_hexagon_points( - center_pt, label_radius + x_label_pts, y_label_pts = ( + hexagon.get_hexagon_points( + center_pt, label_radius + ) ) # Find minimum and maximum for both x and y from the hexagon points x_min, x_max = min(x_label_pts), max(x_label_pts) y_min, y_max = min(y_label_pts), max(y_label_pts) - ax.set_xlim(x_min - radius_padding, x_max + radius_padding) - ax.set_ylim(y_min - radius_padding, y_max + radius_padding) + ax.set_xlim( + x_min - radius_padding, x_max + radius_padding + ) + ax.set_ylim( + y_min - radius_padding, y_max + radius_padding + ) for i, (x, y, label) in enumerate( zip(x_label_pts, y_label_pts, bond_labels) @@ -328,7 +395,9 @@ def draw_hexagon_for_individual_figure( # Saving each hexagon to a file hexagon_filename = f"{formulas[0]}.png" - hexagon_filepath = os.path.join(individuals_dir, hexagon_filename) + hexagon_filepath = os.path.join( + individuals_dir, hexagon_filename + ) fig.savefig(hexagon_filepath, dpi=300) plt.close(fig) hexagon_image_files.append(hexagon_filepath) @@ -343,20 +412,27 @@ def draw_hexagon_for_individual_figure( # Calculate the number of figures needed num_figures = int( - np.ceil(len(hexagon_image_files) / max_images_per_figure) + np.ceil( + len(hexagon_image_files) / max_images_per_figure + ) ) for fig_idx in range(num_figures): # Calculate the range of images for this figure start_idx = fig_idx * max_images_per_figure end_idx = min( - (fig_idx + 1) * max_images_per_figure, len(hexagon_image_files) + (fig_idx + 1) * max_images_per_figure, + len(hexagon_image_files), ) - current_images = hexagon_image_files[start_idx:end_idx] + current_images = hexagon_image_files[ + start_idx:end_idx + ] # Create figure and axes fig, axs = plt.subplots( - nrows=rows_per_figure, ncols=cols_per_figure, figsize=(5, 8) + nrows=rows_per_figure, + ncols=cols_per_figure, + figsize=(5, 8), ) axs = axs.flatten() @@ -372,7 +448,12 @@ def draw_hexagon_for_individual_figure( # Adjust layout plt.subplots_adjust( - left=0.1, right=0.9, top=0.85, bottom=0.15, wspace=0.2, hspace=0.0 + left=0.1, + right=0.9, + top=0.85, + bottom=0.15, + wspace=0.2, + hspace=0.0, ) # Save this figure @@ -381,11 +462,17 @@ def draw_hexagon_for_individual_figure( ) fig.savefig(composite_filepath, dpi=300) plt.close(fig) - print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") + print( + f"Saved composite hexagon image {fig_idx+1} in {output_dir}" + ) def draw_binary_figure( - formulas, structure_dict, possible_bond_pairs, output_dir, is_single_binary + formulas, + structure_dict, + possible_bond_pairs, + output_dir, + is_single_binary, ): # Handle binaries with various bond types for bond_pair in possible_bond_pairs: @@ -393,7 +480,9 @@ def draw_binary_figure( counter = 0 for formula in formulas: # Parse the formula and check whether it is in the bond_pair - parsed_elements = set(formula_parser.get_unique_elements(formula)) + parsed_elements = set( + formula_parser.get_unique_elements(formula) + ) if parsed_elements == bond_pair_set: ( bond_fractions_per_formula, @@ -413,8 +502,14 @@ def draw_binary_figure( # Save the figure for each bond pair if counter != 0: output_filename = ( - "binnary_" + bond_pair[0] + "-" + bond_pair[1] + ".png" + "binnary_" + + bond_pair[0] + + "-" + + bond_pair[1] + + ".png" + ) + output_filepath = os.path.join( + output_dir, output_filename ) - output_filepath = os.path.join(output_dir, output_filename) plt.savefig(output_filepath, dpi=300) plt.close() diff --git a/postprocess/system/system_handler.py b/postprocess/system/system_handler.py index 4ff9c7c..48de733 100644 --- a/postprocess/system/system_handler.py +++ b/postprocess/system/system_handler.py @@ -17,18 +17,24 @@ def get_structure_dict( ) # Add bond lenghts and bond statistics - structure_dict = system_util.add_bond_lenghts_and_statistics( - structure_dict, updated_json_file_path + structure_dict = ( + system_util.add_bond_lenghts_and_statistics( + structure_dict, updated_json_file_path + ) ) # Add unique bond counts - structure_dict = system_util.add_unique_bond_count_per_bond_type( - structure_dict + structure_dict = ( + system_util.add_unique_bond_count_per_bond_type( + structure_dict + ) ) # Add bond fractions - structure_dict = system_util.add_bond_fractions_per_structure( - structure_dict + structure_dict = ( + system_util.add_bond_fractions_per_structure( + structure_dict + ) ) return structure_dict diff --git a/postprocess/system/system_util.py b/postprocess/system/system_util.py index 827fd29..c60ac82 100644 --- a/postprocess/system/system_util.py +++ b/postprocess/system/system_util.py @@ -9,7 +9,11 @@ def clean_formula(formula): - return formula.replace("~", "").replace(" ", "").replace("'", "") + return ( + formula.replace("~", "") + .replace(" ", "") + .replace("'", "") + ) def clean_structure_type(structure_type): @@ -33,7 +37,9 @@ def parse_data_from_json_and_file(data, cif_directory): for key, site_pairs in data.items(): unique_pairs.append(key) for cif_id, cif_data_list in site_pairs.items(): - cif_file_path = os.path.join(cif_directory, f"{cif_id}.cif") + cif_file_path = os.path.join( + cif_directory, f"{cif_id}.cif" + ) # Get tag information if os.path.exists(cif_file_path): @@ -47,13 +53,19 @@ def parse_data_from_json_and_file(data, cif_directory): ) = cif_parser.get_phase_tag_formula_id_from_third_line( cif_file_path ) - block = cif_parser.get_cif_block(cif_file_path) + block = cif_parser.get_cif_block( + cif_file_path + ) formula = clean_formula( - block.find_value("_chemical_formula_structural") + block.find_value( + "_chemical_formula_structural" + ) ) structure_type = clean_structure_type( - block.find_value("_chemical_name_structure_type") + block.find_value( + "_chemical_name_structure_type" + ) ) # Do not append tag with "rt" if tag_string and tag_string != "rt": @@ -61,11 +73,17 @@ def parse_data_from_json_and_file(data, cif_directory): for pair in cif_data_list: pair["formula"] = formula - pair["structure_type"] = structure_type - unique_structure_types.append(structure_type) + pair["structure_type"] = ( + structure_type + ) + unique_structure_types.append( + structure_type + ) unique_formulas.append(formula) except Exception as e: - print(f"Failed to process {cif_file_path}: {e}") + print( + f"Failed to process {cif_file_path}: {e}" + ) else: print(f"File not found: {cif_file_path}") @@ -97,10 +115,16 @@ def init_structure_data(pairs): } -def init_structure_dict(unique_structure_types, all_pairs_in_the_system): - print("All pairs in the system:", all_pairs_in_the_system) +def init_structure_dict( + unique_structure_types, all_pairs_in_the_system +): + print( + "All pairs in the system:", all_pairs_in_the_system + ) structure_dict = { - structure: init_structure_data(all_pairs_in_the_system) + structure: init_structure_data( + all_pairs_in_the_system + ) for structure in unique_structure_types } @@ -127,20 +151,28 @@ def add_files_and_formula( if structure_type in structure_dict: if ( dataset_id - not in structure_dict[structure_type]["files"] + not in structure_dict[ + structure_type + ]["files"] ): - structure_dict[structure_type]["files"].append( - dataset_id - ) - structure_dict[structure_type]["file_count"] += 1 - structure_dict[structure_type]["formulas"].append( + structure_dict[structure_type][ + "files" + ].append(dataset_id) + structure_dict[structure_type][ + "file_count" + ] += 1 + structure_dict[structure_type][ + "formulas" + ].append( formula ) # Also append the formula return structure_dict -def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): +def add_bond_lenghts_and_statistics( + structure_dict, updated_json_file_path +): json_data = read_json_data(updated_json_file_path) for pair, datasets in json_data.items(): for dataset_id, records in datasets.items(): @@ -150,15 +182,19 @@ def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): bond_length = float(record["dist"]) # Update the bond_data for the bond type - bond_data = structure_dict[structure_type]["bond_data"][ - bond_type - ] - bond_data["bond_lengths"].append(bond_length) + bond_data = structure_dict[structure_type][ + "bond_data" + ][bond_type] + bond_data["bond_lengths"].append( + bond_length + ) bond_data["total_bond_count"] += 1 # Calculate average bond length for each structure and bond type for structure, data in structure_dict.items(): - for bond_type, bond_info in data["bond_data"].items(): + for bond_type, bond_info in data[ + "bond_data" + ].items(): bond_lengths = np.array( bond_info["bond_lengths"] ) # Convert bond lengths to a NumPy array for easy calculations @@ -166,11 +202,15 @@ def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): bond_info["avg_bond_length"] = np.round( np.mean(bond_lengths), 3 ) - bond_info["std_dev_bond_length"] = np.round( - np.std(bond_lengths, ddof=1), 3 + bond_info["std_dev_bond_length"] = ( + np.round( + np.std(bond_lengths, ddof=1), 3 + ) ) # Using sample standard deviation (ddof=1) - bond_info["variance_bond_length"] = np.round( - np.var(bond_lengths, ddof=1), 3 + bond_info["variance_bond_length"] = ( + np.round( + np.var(bond_lengths, ddof=1), 3 + ) ) # Using sample variance (ddof=1) return structure_dict @@ -188,14 +228,18 @@ def add_unique_bond_count_per_bond_type(structure_dict): ) # Avoid division by zero # Calculate unique bond count for each bond type and add it to the bond data - for bond_type, bond_info in data["bond_data"].items(): + for bond_type, bond_info in data[ + "bond_data" + ].items(): bond_count = bond_info["total_bond_count"] unique_bond_count = ( bond_count / number_of_files ) # Calculate unique bond count per file # Add the calculated unique bond count to the bond data - bond_info["unique_bond_count"] = int(unique_bond_count) + bond_info["unique_bond_count"] = int( + unique_bond_count + ) return structure_dict @@ -208,7 +252,8 @@ def add_bond_fractions_per_structure(structure_dict): for structure, data in structure_dict.items(): bond_data = data.get("bond_data", {}) total_bond_count = sum( - info["total_bond_count"] for info in bond_data.values() + info["total_bond_count"] + for info in bond_data.values() ) if total_bond_count == 0: @@ -218,7 +263,11 @@ def add_bond_fractions_per_structure(structure_dict): bond_fractions = {} for bond_type, info in bond_data.items(): bond_fractions[bond_type] = np.round( - (info["total_bond_count"] / total_bond_count), 3 + ( + info["total_bond_count"] + / total_bond_count + ), + 3, ) # Add the bond fractions dictionary to the structure data @@ -227,7 +276,9 @@ def add_bond_fractions_per_structure(structure_dict): return structure_dict -def extract_info_per_structure(structure_dict, structure_key): +def extract_info_per_structure( + structure_dict, structure_key +): """ Extracts formula, bond type labels, and bond fractions for a given structure. @@ -238,7 +289,9 @@ def extract_info_per_structure(structure_dict, structure_key): ) # Default to ["N/A"] if no formulas are found bond_labels = info["bond_fractions"].keys() - bond_fractions = [info["bond_fractions"][bond] for bond in bond_labels] + bond_fractions = [ + info["bond_fractions"][bond] for bond in bond_labels + ] return (formulas, bond_labels, bond_fractions) @@ -268,11 +321,16 @@ def extract_bond_info_per_formula(formula, structure_dict): structures_found = [] # Search through each structure in the dictionary - for structure_key, structure_info in structure_dict.items(): + for ( + structure_key, + structure_info, + ) in structure_dict.items(): # Check if the formula is in the current structure's formula list if formula in structure_info["formulas"]: # Retrieve the bond fraction data for this structure - bond_data = structure_info.get("bond_fractions", {}) + bond_data = structure_info.get( + "bond_fractions", {} + ) bond_fractions_temp = [] for bond, fraction in bond_data.items(): bond_fractions_temp.append(fraction) @@ -286,7 +344,9 @@ def extract_bond_info_per_formula(formula, structure_dict): def get_all_unique_formulas(updated_json_file_path): json_data = read_json_data(updated_json_file_path) - unique_formulas = set() # Use a set to store unique formulas + unique_formulas = ( + set() + ) # Use a set to store unique formulas # Iterate over the outer dictionary for bond_pair, entries in json_data.items(): @@ -296,9 +356,13 @@ def get_all_unique_formulas(updated_json_file_path): # Iterate over the list of dictionaries under each ID for entry in entry_list: formula = entry["formula"] - unique_formulas.add(formula) # Add formula to the set + unique_formulas.add( + formula + ) # Add formula to the set - return list(unique_formulas) # Convert the set back to a list if necessary + return list( + unique_formulas + ) # Convert the set back to a list if necessary def generate_bond_pairs(elements): @@ -330,32 +394,50 @@ def generate_bond_pairs(elements): return -def generate_unique_pairs_from_formulas(updated_json_file_path): +def generate_unique_pairs_from_formulas( + updated_json_file_path, +): # Get unique formulas - unique_formulas = get_all_unique_formulas(updated_json_file_path) + unique_formulas = get_all_unique_formulas( + updated_json_file_path + ) # Get unique elements - unique_elements = formula_parser.get_unique_elements_from_formulas( - unique_formulas + unique_elements = ( + formula_parser.get_unique_elements_from_formulas( + unique_formulas + ) ) # Sort unique elements by Mendeeleve - sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) - possible_bond_pairs = generate_bond_pairs(sorted_unique_elements) + sorted_unique_elements = sort.sort_by_mendeleev( + unique_elements + ) + possible_bond_pairs = generate_bond_pairs( + sorted_unique_elements + ) return possible_bond_pairs def get_is_single_binary(json_file_path): - unique_formulas = get_all_unique_formulas(json_file_path) + unique_formulas = get_all_unique_formulas( + json_file_path + ) return ( - len(formula_parser.get_unique_elements_from_formulas(unique_formulas)) + len( + formula_parser.get_unique_elements_from_formulas( + unique_formulas + ) + ) == 2 ) def get_is_double_binary(json_file_path): # Retrieve all unique formulas from the JSON file. - unique_formulas = get_all_unique_formulas(json_file_path) + unique_formulas = get_all_unique_formulas( + json_file_path + ) # Check if all formulas are binary compounds. is_all_binary = all( @@ -365,7 +447,9 @@ def get_is_double_binary(json_file_path): # Get the count of unique elements across all unique formulas. unique_elements_count = len( - formula_parser.get_unique_elements_from_formulas(unique_formulas) + formula_parser.get_unique_elements_from_formulas( + unique_formulas + ) ) # Return True if all compounds are binary and exactly three unique elements exist. @@ -373,7 +457,9 @@ def get_is_double_binary(json_file_path): def get_is_ternary(json_file_path): - unique_formulas = get_all_unique_formulas(json_file_path) + unique_formulas = get_all_unique_formulas( + json_file_path + ) return all( formula_parser.get_num_element(formula) == 3 for formula in unique_formulas @@ -381,13 +467,17 @@ def get_is_ternary(json_file_path): def get_is_binary_ternary_combined(json_file_path): - unique_formulas_with_tags = get_all_unique_formulas(json_file_path) + unique_formulas_with_tags = get_all_unique_formulas( + json_file_path + ) clean_formulas = [ - formula.split("_")[0] for formula in unique_formulas_with_tags + formula.split("_")[0] + for formula in unique_formulas_with_tags ] element_counts = [ - formula_parser.get_num_element(formula) for formula in clean_formulas + formula_parser.get_num_element(formula) + for formula in clean_formulas ] return 2 in element_counts and 3 in element_counts diff --git a/postprocess/writer.py b/postprocess/writer.py index e78b75f..325d075 100644 --- a/postprocess/writer.py +++ b/postprocess/writer.py @@ -4,7 +4,10 @@ def write_summary_and_missing_pairs( - dist_mix_pair_dict, missing_pairs, text_filename, dir_path + dist_mix_pair_dict, + missing_pairs, + text_filename, + dir_path, ): """ Writes a summary of unique atomic pairs, including counts and distances, @@ -16,14 +19,20 @@ def write_summary_and_missing_pairs( - directory_path: The path to the directory where the summary file savde. """ - file_path = os.path.join(dir_path, "output", text_filename) + file_path = os.path.join( + dir_path, "output", text_filename + ) # Step 1: Collect data data = [] for pair, files in dist_mix_pair_dict.items(): - distances = sorted(float(info["dist"]) for info in files.values()) + distances = sorted( + float(info["dist"]) for info in files.values() + ) count = len(distances) - dists = ", ".join(f"{distance:.3f}" for distance in distances) + dists = ", ".join( + f"{distance:.3f}" for distance in distances + ) data.append((pair, count, dists)) # Step 2: Sort the data first by count (descending) then by pair name @@ -33,7 +42,9 @@ def write_summary_and_missing_pairs( with open(file_path, "w", encoding="utf-8") as file: file.write("Summary:\n") for pair, count, dists in sorted_data: - file.write(f"Pair: {pair}, Count: {count} Distances: {dists}\n") + file.write( + f"Pair: {pair}, Count: {count} Distances: {dists}\n" + ) # x[0][0] - use 1st cha of the first element # x[0] - use the first element to sort @@ -41,7 +52,8 @@ def write_summary_and_missing_pairs( # print("\nMissing pairs:") file.write("\nMissing pairs:\n") missing_pairs_sorted = sorted( - missing_pairs, key=lambda x: (x[0][0], x[0], x[1]) + missing_pairs, + key=lambda x: (x[0][0], x[0], x[1]), ) for pair in missing_pairs_sorted: atom_1 = pair[0].strip() @@ -49,11 +61,16 @@ def write_summary_and_missing_pairs( file.write(f"{atom_1}-{atom_2}\n") # print((f"{atom_1}-{atom_2}")) - print(f"Summary and missing pairs .txt saved to {file_path}") + print( + f"Summary and missing pairs .txt saved to {file_path}" + ) def write_summary_and_missing_pairs_with_element_dict( - dist_mix_pair_dict, missing_pairs, text_filename, dir_path + dist_mix_pair_dict, + missing_pairs, + text_filename, + dir_path, ): """ Writes a summary of unique atomic pairs, including counts and distances, @@ -65,18 +82,26 @@ def write_summary_and_missing_pairs_with_element_dict( - directory_path: The path to the directory where the summary file savde. """ - file_path = os.path.join(dir_path, "output", text_filename) + file_path = os.path.join( + dir_path, "output", text_filename + ) # Step 1: Collect data data = [] for pair, files in dist_mix_pair_dict.items(): distances = [] for file_infos in files.values(): - for info in file_infos: # Access each list in the dictionary + for ( + info + ) in ( + file_infos + ): # Access each list in the dictionary distances.append(float(info["dist"])) distances = sorted(distances) count = len(distances) - dists = ", ".join(f"{distance:.3f}" for distance in distances) + dists = ", ".join( + f"{distance:.3f}" for distance in distances + ) data.append((pair, count, dists)) # Step 2: Sort the data first by count (descending) then by pair name @@ -87,15 +112,20 @@ def write_summary_and_missing_pairs_with_element_dict( # print("\nMissing pairs:") file.write("Summary:\n") for pair, count, dists in sorted_data: - file.write(f"Pair: {pair}, Count: {count}, Distances: {dists}\n") + file.write( + f"Pair: {pair}, Count: {count}, Distances: {dists}\n" + ) file.write("\nMissing pairs:\n") missing_pairs_sorted = sorted( - missing_pairs, key=lambda x: (x[0][0], x[0], x[1]) + missing_pairs, + key=lambda x: (x[0][0], x[0], x[1]), ) for pair in missing_pairs_sorted: atom_1, atom_2 = pair file.write(f"{atom_1}-{atom_2}\n") # print((f"{atom_1}-{atom_2}")) - print(f"\nSummary and missing pairs saved to {file_path}") + print( + f"\nSummary and missing pairs saved to {file_path}" + ) diff --git a/preprocess/cif_editor.py b/preprocess/cif_editor.py index 83b1ea0..638eff8 100644 --- a/preprocess/cif_editor.py +++ b/preprocess/cif_editor.py @@ -15,7 +15,9 @@ def preprocess_cif_file_on_label_element(file_path): compound_formula, _, _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) + ) = cif_parser.get_phase_tag_formula_id_from_third_line( + file_path + ) # Get lines in _atom_site_occupancy only modified_lines = [] @@ -27,12 +29,16 @@ def preprocess_cif_file_on_label_element(file_path): raise RuntimeError("Could not find atom site loop.") if num_element_labels < 1: - raise RuntimeError("Wrong number of values in the loop") + raise RuntimeError( + "Wrong number of values in the loop" + ) for line in content_lines: line = line.strip() site_label, atom_type_symbol = line.split()[:2] - atom_type_from_label = cif_parser.get_atom_type(site_label) + atom_type_from_label = cif_parser.get_atom_type( + site_label + ) """ Type 8. @@ -45,21 +51,29 @@ def preprocess_cif_file_on_label_element(file_path): if "," in site_label: site_label_original = site_label # Get 'Er1In3B' - site_label = site_label.replace(",", "").split(" ")[0] + site_label = site_label.replace(",", "").split( + " " + )[0] # Get ['Er', 'Co', 'In'] - elements = re.findall("[A-Z][a-z]*", compound_formula) + elements = re.findall( + "[A-Z][a-z]*", compound_formula + ) # Filter out labels containing elements from compound_formula # Er1In3B is filtered to 13B for element in elements: if element in site_label: - site_label = site_label.replace(element, "") + site_label = site_label.replace( + element, "" + ) # Combine stripped_site_label with element modified_label = atom_type_symbol + site_label - line = line.replace(site_label_original, modified_label) + line = line.replace( + site_label_original, modified_label + ) is_cif_file_updated = True """ @@ -79,11 +93,15 @@ def preprocess_cif_file_on_label_element(file_path): ): # Uppercase the last character modified_label = ( - site_label[0] + site_label[1] + site_label[2].upper() + site_label[0] + + site_label[1] + + site_label[2].upper() ) # Modify the label - line = line.replace(site_label, modified_label) # Modify the line + line = line.replace( + site_label, modified_label + ) # Modify the line is_cif_file_updated = True if atom_type_symbol != atom_type_from_label: @@ -105,7 +123,9 @@ def preprocess_cif_file_on_label_element(file_path): new_label = site_label.replace( atom_type_from_label, atom_type_symbol ) - line = line.replace(site_label, new_label) # Modify the line + line = line.replace( + site_label, new_label + ) # Modify the line is_cif_file_updated = True """ @@ -123,7 +143,9 @@ def preprocess_cif_file_on_label_element(file_path): new_label = site_label.replace( atom_type_from_label, atom_type_symbol ) - line = line.replace(site_label, new_label) # Modify the line + line = line.replace( + site_label, new_label + ) # Modify the line is_cif_file_updated = True """ @@ -132,7 +154,10 @@ def preprocess_cif_file_on_label_element(file_path): R Nd 2 a 0 0 0 1 -> Nd Nd 2 a 0 0 0 1 """ - if len(site_label) == 1 and site_label[-1].isalpha(): + if ( + len(site_label) == 1 + and site_label[-1].isalpha() + ): new_label = site_label.replace( atom_type_from_label, atom_type_symbol ) @@ -149,13 +174,18 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[-1].isalpha() and site_label[-2].isalpha() ): - if site_label.lower() not in atom_type_symbol.lower(): + if ( + site_label.lower() + not in atom_type_symbol.lower() + ): # print(atom_type_label.lower(), atom_type_symbol.lower()) # Do not use get_atom_type since replace the entire label new_label = site_label.replace( site_label, atom_type_symbol ) - line = line.replace(site_label, new_label) + line = line.replace( + site_label, new_label + ) is_cif_file_updated = True """ @@ -170,15 +200,21 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[1].isalpha() and site_label[2].isdigit() ): - first_two_label_characters = site_label[0] + site_label[1] + first_two_label_characters = ( + site_label[0] + site_label[1] + ) if ( first_two_label_characters.lower() == atom_type_symbol.lower() ): modified_label = ( - site_label[0] + site_label[1].lower() + site_label[2] + site_label[0] + + site_label[1].lower() + + site_label[2] + ) + line = line.replace( + site_label, modified_label ) - line = line.replace(site_label, modified_label) is_cif_file_updated = True """ @@ -194,15 +230,21 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[2].isdigit() and site_label[3].isalpha() ): - first_two_label_characters = site_label[0] + site_label[1] + first_two_label_characters = ( + site_label[0] + site_label[1] + ) if ( first_two_label_characters.lower() != atom_type_symbol.lower() ): modified_label = ( - atom_type_symbol + site_label[2] + site_label[3] + atom_type_symbol + + site_label[2] + + site_label[3] + ) + line = line.replace( + site_label, modified_label ) - line = line.replace(site_label, modified_label) is_cif_file_updated = True """ @@ -216,13 +258,19 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[1].isalpha() and site_label[2].isdigit() ): - first_two_label_characters = site_label[0] + site_label[1] + first_two_label_characters = ( + site_label[0] + site_label[1] + ) if ( first_two_label_characters.lower() != atom_type_symbol.lower() ): - modified_label = atom_type_symbol + site_label[2] - line = line.replace(site_label, modified_label) + modified_label = ( + atom_type_symbol + site_label[2] + ) + line = line.replace( + site_label, modified_label + ) is_cif_file_updated = True modified_lines.append(line + "\n") @@ -238,7 +286,9 @@ def preprocess_cif_file_on_label_element(file_path): file_path, "_atom_site_occupancy" ) # Replace the specific section in original_lines with modified_lines - original_lines[start_index:end_index] = modified_lines + original_lines[start_index:end_index] = ( + modified_lines + ) # Write the modified content back to the file with open(file_path, "w") as f: @@ -257,7 +307,11 @@ def preprocess_cif_file_by_removing_author_loop(file_path): original_lines = f.readlines() # Replace the specific section in original_lines with modified_lines - original_lines[start_index:end_index] = ["''\n", ";\n", ";\n"] + original_lines[start_index:end_index] = [ + "''\n", + ";\n", + ";\n", + ] with open(file_path, "w") as f: f.writelines(original_lines) diff --git a/preprocess/cif_parser.py b/preprocess/cif_parser.py index e3f8761..804351d 100755 --- a/preprocess/cif_parser.py +++ b/preprocess/cif_parser.py @@ -52,10 +52,12 @@ def get_unit_cell_lengths_angles(block): ] lengths = [ - remove_string_braket(block.find_value(key)) for key in keys_lengths + remove_string_braket(block.find_value(key)) + for key in keys_lengths ] angles = [ - remove_string_braket(block.find_value(key)) for key in keys_angles + remove_string_braket(block.find_value(key)) + for key in keys_angles ] return tuple(lengths + angles) @@ -76,7 +78,9 @@ def get_loop_values(block, loop_tags): Retrieve a list of predefined loop tags for atomic site description. """ - loop_values = [block.find_loop(tag) for tag in loop_tags] + loop_values = [ + block.find_loop(tag) for tag in loop_tags + ] # Check for zero or missing coordinates if ( @@ -94,7 +98,9 @@ def get_cell_lenghts_angles_rad(CIF_block): Processes CIF block to retrieve cell dimensions and angles. """ # Extract cell dimensions and angles from CIF block - cell_lengths_angles = get_unit_cell_lengths_angles(CIF_block) + cell_lengths_angles = get_unit_cell_lengths_angles( + CIF_block + ) ( cell_len_a, cell_len_b, @@ -105,8 +111,10 @@ def get_cell_lenghts_angles_rad(CIF_block): ) = cell_lengths_angles # Convert angles from degrees to radians - alpha_rad, beta_rad, gamma_rad = get_radians_from_degrees( - [alpha_deg, beta_deg, gamma_deg] + alpha_rad, beta_rad, gamma_rad = ( + get_radians_from_degrees( + [alpha_deg, beta_deg, gamma_deg] + ) ) # Store angles in radians and cell lengths in a list @@ -127,7 +135,9 @@ def get_unique_element_list(cif_loop_values): """ Get a list of unique elements from loop values. """ - num_atom_labels = get_num_of_atom_labels(cif_loop_values) + num_atom_labels = get_num_of_atom_labels( + cif_loop_values + ) element_list = [] for i in range(num_atom_labels): element = cif_loop_values[1][i] @@ -139,7 +149,9 @@ def get_atom_label_list(cif_loop_values): """ Get a list of atom labels from loop values. """ - num_atom_labels = get_num_of_atom_labels(cif_loop_values) + num_atom_labels = get_num_of_atom_labels( + cif_loop_values + ) label_list = [] for i in range(num_atom_labels): element = cif_loop_values[0][i] @@ -169,7 +181,9 @@ def get_atom_info(cif_loop_values, i): Get atom information (label, occupancy, coordinates) for the i-th atom. """ label = cif_loop_values[0][i] - occupancy = float(remove_string_braket(cif_loop_values[7][i])) + occupancy = float( + remove_string_braket(cif_loop_values[7][i]) + ) coordinates = ( remove_string_braket(cif_loop_values[4][i]), remove_string_braket(cif_loop_values[5][i]), @@ -184,19 +198,27 @@ def get_cif_loop_value_dict(cif_loop_values): Create a dictionary containing CIF loop values organized by atom label. """ cif_loop_value_dict = {} - num_of_atom_labels = get_num_of_atom_labels(cif_loop_values) + num_of_atom_labels = get_num_of_atom_labels( + cif_loop_values + ) for i in range(num_of_atom_labels): - label, occupancy, coordinates = get_atom_info(cif_loop_values, i) + label, occupancy, coordinates = get_atom_info( + cif_loop_values, i + ) cif_loop_value_dict[label] = {} cif_loop_value_dict[label]["occupancy"] = occupancy - cif_loop_value_dict[label]["coordinates"] = coordinates + cif_loop_value_dict[label][ + "coordinates" + ] = coordinates return cif_loop_value_dict # Index is one lower than the actual line number -def get_line_start_end_line_indexes(file_path, start_keyword): +def get_line_start_end_line_indexes( + file_path, start_keyword +): """ Finds the starting and ending indexes of the lines in atom_site_loop """ @@ -226,12 +248,18 @@ def get_line_start_end_line_indexes(file_path, start_keyword): def get_loop_content(file_path, start_keyword): - start_index, end_index = get_line_start_end_line_indexes( - file_path, start_keyword + start_index, end_index = ( + get_line_start_end_line_indexes( + file_path, start_keyword + ) ) if start_index is None or end_index is None: - print("Section starting with", start_keyword, "not found.") + print( + "Section starting with", + start_keyword, + "not found.", + ) return None with open(file_path, "r") as f: @@ -268,12 +296,21 @@ def get_phase_tag_formula_id_from_third_line(file_path): # Split based on '#' and filter out empty strings third_line_parts = [ - part.strip() for part in third_line.split("#") if part.strip() + part.strip() + for part in third_line.split("#") + if part.strip() ] compound_phase = third_line_parts[0] compound_formala_tag = third_line_parts[1] compound_id = third_line_parts[2] - compound_formula, tags = extract_formula_and_tag(compound_formala_tag) - return compound_phase, compound_formula, tags, compound_id + compound_formula, tags = extract_formula_and_tag( + compound_formala_tag + ) + return ( + compound_phase, + compound_formula, + tags, + compound_id, + ) diff --git a/preprocess/cif_parser_handler.py b/preprocess/cif_parser_handler.py index 0a78f6e..9f33629 100644 --- a/preprocess/cif_parser_handler.py +++ b/preprocess/cif_parser_handler.py @@ -14,8 +14,12 @@ def get_cif_info(file_path): cell_lengths, cell_angles_rad, ) = cif_parser.get_cell_lenghts_angles_rad(cif_block) - cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) - all_coords_list = supercell.get_coords_list(cif_block, cif_loop_values) + cif_loop_values = cif_parser.get_loop_values( + cif_block, loop_tags + ) + all_coords_list = supercell.get_coords_list( + cif_block, cif_loop_values + ) ( all_points, unique_labels, @@ -42,7 +46,9 @@ def get_cif_loop_values(file_path: str) -> list: """ loop_tags = cif_parser.get_loop_tags() cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) + cif_loop_values = cif_parser.get_loop_values( + cif_block, loop_tags + ) return cif_loop_values @@ -64,7 +70,9 @@ def get_folder_and_files_info( folder_name = os.path.basename(folder_info) filtered_folder_name = f"{folder_name}_filter_dist_min" - filtered_folder = os.path.join(folder_info, filtered_folder_name) + filtered_folder = os.path.join( + folder_info, filtered_folder_name + ) files_lst = [ os.path.join(folder_info, file) for file in os.listdir(folder_info) diff --git a/preprocess/format.py b/preprocess/format.py index 3187470..ea1b5ff 100644 --- a/preprocess/format.py +++ b/preprocess/format.py @@ -11,10 +11,18 @@ def preprocess_move_files_based_on_format_error(dir_path): dir_name = os.path.basename(dir_path) # Define the directory paths for different error types - dir_path_bad_cif = os.path.join(dir_path, f"{dir_name}_error_format") - dir_path_bad_op = os.path.join(dir_path, f"{dir_name}_error_op") - dir_path_bad_coords = os.path.join(dir_path, f"{dir_name}_error_coords") - dir_path_bad_label = os.path.join(dir_path, f"{dir_name}_error_label") + dir_path_bad_cif = os.path.join( + dir_path, f"{dir_name}_error_format" + ) + dir_path_bad_op = os.path.join( + dir_path, f"{dir_name}_error_op" + ) + dir_path_bad_coords = os.path.join( + dir_path, f"{dir_name}_error_coords" + ) + dir_path_bad_label = os.path.join( + dir_path, f"{dir_name}_error_label" + ) dir_path_bad_third_line = os.path.join( dir_path, f"{dir_name}_error_third_line" ) @@ -41,11 +49,19 @@ def preprocess_move_files_based_on_format_error(dir_path): filename = os.path.basename(file_path) try: - cif_editor.preprocess_cif_file_by_removing_author_loop(file_path) - cif_editor.preprocess_cif_file_on_label_element(file_path) - cif_parser.get_phase_tag_formula_id_from_third_line(file_path) + cif_editor.preprocess_cif_file_by_removing_author_loop( + file_path + ) + cif_editor.preprocess_cif_file_on_label_element( + file_path + ) + cif_parser.get_phase_tag_formula_id_from_third_line( + file_path + ) - print(f"Preprocessed {filename} ({idx} out of {total_files})") + print( + f"Preprocessed {filename} ({idx} out of {total_files})" + ) # Apply operations that would be done in practice cif_block = cif_parser.get_cif_block(file_path) cif_loop_values = cif_parser.get_loop_values( @@ -54,7 +70,9 @@ def preprocess_move_files_based_on_format_error(dir_path): all_coords_list = supercell.get_coords_list( cif_block, cif_loop_values ) - supercell.get_points_and_labels(all_coords_list, cif_loop_values) + supercell.get_points_and_labels( + all_coords_list, cif_loop_values + ) except Exception as e: error_message = str(e) @@ -73,39 +91,61 @@ def preprocess_move_files_based_on_format_error(dir_path): in error_message ): os.makedirs(dir_path_bad_op, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_op, filename) + debug_filename = os.path.join( + dir_path_bad_op, filename + ) os.rename(file_path, debug_filename) num_files_bad_op += 1 - elif "Wrong number of values in the loop" in error_message: + elif ( + "Wrong number of values in the loop" + in error_message + ): os.makedirs(dir_path_bad_cif, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_cif, filename) + debug_filename = os.path.join( + dir_path_bad_cif, filename + ) os.rename(file_path, debug_filename) num_files_bad_cif += 1 - elif "Missing atomic coordinates" in error_message: - os.makedirs(dir_path_bad_coords, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_coords, filename) + elif ( + "Missing atomic coordinates" + in error_message + ): + os.makedirs( + dir_path_bad_coords, exist_ok=True + ) + debug_filename = os.path.join( + dir_path_bad_coords, filename + ) os.rename(file_path, debug_filename) num_files_bad_coords += 1 elif ( "Different elements found in atom site and label" in error_message ): - os.makedirs(dir_path_bad_label, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_label, filename) + os.makedirs( + dir_path_bad_label, exist_ok=True + ) + debug_filename = os.path.join( + dir_path_bad_label, filename + ) os.rename(file_path, debug_filename) num_files_bad_label += 1 elif ( "The CIF file is wrongly formatted in the third line" in error_message ): - os.makedirs(dir_path_bad_third_line, exist_ok=True) + os.makedirs( + dir_path_bad_third_line, exist_ok=True + ) debug_filename = os.path.join( dir_path_bad_third_line, filename ) os.rename(file_path, debug_filename) num_files_bad_third_line += 1 else: - os.makedirs(dir_path_bad_other_error, exist_ok=True) + os.makedirs( + dir_path_bad_other_error, exist_ok=True + ) debug_filename = os.path.join( dir_path_bad_other_error, filename ) @@ -115,14 +155,24 @@ def preprocess_move_files_based_on_format_error(dir_path): # Display the number of files moved to each folder print("\nSUMMARY") - print(f"# of files moved to 'error_op' folder: {num_files_bad_op}") - print(f"# of files moved to 'error_format' folder: {num_files_bad_cif}") - print(f"# of files moved to 'error_coords' folder: {num_files_bad_coords}") - print(f"# of files moved to 'error_label' folder: {num_files_bad_label}") + print( + f"# of files moved to 'error_op' folder: {num_files_bad_op}" + ) + print( + f"# of files moved to 'error_format' folder: {num_files_bad_cif}" + ) + print( + f"# of files moved to 'error_coords' folder: {num_files_bad_coords}" + ) + print( + f"# of files moved to 'error_label' folder: {num_files_bad_label}" + ) print( f"# of files moved to 'error_third_line' folder: {num_files_bad_third_line}" ) - print(f"# of files moved to 'error_others' folder: {num_files_bad_others}") + print( + f"# of files moved to 'error_others' folder: {num_files_bad_others}" + ) df_errors = pd.DataFrame(file_errors) @@ -130,4 +180,6 @@ def preprocess_move_files_based_on_format_error(dir_path): if len(df_errors) > 1: # Use the save_to_csv_directory function to save the DataFrame - folder.save_to_csv_directory(dir_path, df_errors, "error_log") + folder.save_to_csv_directory( + dir_path, df_errors, "error_log" + ) diff --git a/preprocess/supercell.py b/preprocess/supercell.py index 3a78050..896c39f 100755 --- a/preprocess/supercell.py +++ b/preprocess/supercell.py @@ -50,7 +50,9 @@ def calculate_dist(point1, point2, cell_lengths, angles): ) # Calculate squared distance - result = dx_sq + dy_sq + dz_sq + cross_x + cross_y + cross_z + result = ( + dx_sq + dy_sq + dz_sq + cross_x + cross_y + cross_z + ) # Calculate Euclidean distance distance = np.sqrt(result) @@ -70,11 +72,16 @@ def shift_and_append_points( # Method 3 - +-1 +-1 +-1 shifts if is_flatten_points_only: shifts = np.array([[0, 0, 0]]) - shifted_points = points[:, None, :] + shifts[None, :, :] + shifted_points = ( + points[:, None, :] + shifts[None, :, :] + ) all_points = [] for point_group in shifted_points: for point in point_group: - new_point = (*np.round(point, 5), atom_site_label) + new_point = ( + *np.round(point, 5), + atom_site_label, + ) all_points.append(new_point) return all_points else: @@ -111,11 +118,16 @@ def shift_and_append_points( ] ) - shifted_points = points[:, None, :] + shifts[None, :, :] + shifted_points = ( + points[:, None, :] + shifts[None, :, :] + ) all_points = [] for point_group in shifted_points: for point in point_group: - new_point = (*np.round(point, 5), atom_site_label) + new_point = ( + *np.round(point, 5), + atom_site_label, + ) all_points.append(new_point) return all_points @@ -130,17 +142,25 @@ def get_coords_list(block, loop_values): loop_length = len(loop_values[0]) coords_list = [] for i in range(loop_length): - atom_site_x = cif_parser.remove_string_braket(loop_values[4][i]) - atom_site_y = cif_parser.remove_string_braket(loop_values[5][i]) - atom_site_z = cif_parser.remove_string_braket(loop_values[6][i]) + atom_site_x = cif_parser.remove_string_braket( + loop_values[4][i] + ) + atom_site_y = cif_parser.remove_string_braket( + loop_values[5][i] + ) + atom_site_z = cif_parser.remove_string_braket( + loop_values[6][i] + ) atom_site_label = loop_values[0][i] - coords_after_symmetry_operations = get_coords_after_sym_operations( - block, - float(atom_site_x), - float(atom_site_y), - float(atom_site_z), - atom_site_label, + coords_after_symmetry_operations = ( + get_coords_after_sym_operations( + block, + float(atom_site_x), + float(atom_site_y), + float(atom_site_z), + atom_site_label, + ) ) coords_list.append(coords_after_symmetry_operations) @@ -158,7 +178,9 @@ def get_coords_after_sym_operations( Generates a list of coordinates for each atom site """ all_coords = set() - for operation in block.find_loop("_space_group_symop_operation_xyz"): + for operation in block.find_loop( + "_space_group_symop_operation_xyz" + ): operation = operation.replace("'", "") try: op = gemmi.Op(operation) @@ -173,10 +195,14 @@ def get_coords_after_sym_operations( new_y = round(new_y, 5) new_z = round(new_z, 5) - all_coords.add((new_x, new_y, new_z, atom_site_label)) + all_coords.add( + (new_x, new_y, new_z, atom_site_label) + ) except RuntimeError as e: - print(f"Skipping operation '{operation}': {str(e)}") + print( + f"Skipping operation '{operation}': {str(e)}" + ) raise RuntimeError( "An error occurred while processing symmetry operation" ) from e @@ -185,7 +211,12 @@ def get_coords_after_sym_operations( def flatten_original_coordinates(all_coords): - points = np.array([list(map(float, coord[:-1])) for coord in all_coords]) + points = np.array( + [ + list(map(float, coord[:-1])) + for coord in all_coords + ] + ) return points @@ -221,12 +252,19 @@ def get_points_and_labels( if atom_site_type in atom_site_label: continue - if cif_parser.get_atom_type(atom_site_label) != atom_site_type: + if ( + cif_parser.get_atom_type(atom_site_label) + != atom_site_type + ): raise RuntimeError( "Different elements found in atom site and label" ) - return list(set(all_points)), unique_labels, unique_atoms_tuple + return ( + list(set(all_points)), + unique_labels, + unique_atoms_tuple, + ) def calc_dist_two_cart_points(point1, point2): @@ -242,7 +280,9 @@ def calc_dist_two_cart_points(point1, point2): return distance -def fractional_to_cartesian(fractional_coords, cell_lengths, rad_angles): +def fractional_to_cartesian( + fractional_coords, cell_lengths, rad_angles +): """ Converts fractional coordinates to Cartesian coordinates using cell lengths and angles. @@ -277,7 +317,9 @@ def fractional_to_cartesian(fractional_coords, cell_lengths, rad_angles): [ 0, b * sin_gamma, - c * (cos_alpha - cos_beta * cos_gamma) / sin_gamma, + c + * (cos_alpha - cos_beta * cos_gamma) + / sin_gamma, ], [0, 0, volume / (a * b * sin_gamma)], ] @@ -290,5 +332,7 @@ def fractional_to_cartesian(fractional_coords, cell_lengths, rad_angles): :, np.newaxis ] # Convert to column vector if necessary - cartesian_coords = np.dot(matrix, fractional_coords).flatten() + cartesian_coords = np.dot( + matrix, fractional_coords + ).flatten() return cartesian_coords diff --git a/preprocess/supercell_handler.py b/preprocess/supercell_handler.py index 9970374..4cfa91f 100644 --- a/preprocess/supercell_handler.py +++ b/preprocess/supercell_handler.py @@ -4,8 +4,12 @@ def get_flattened_points_from_unitcell(file_path): loop_tags = cif_parser.get_loop_tags() cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) - all_coords_list = supercell.get_coords_list(cif_block, cif_loop_values) + cif_loop_values = cif_parser.get_loop_values( + cif_block, loop_tags + ) + all_coords_list = supercell.get_coords_list( + cif_block, cif_loop_values + ) points, _, _ = supercell.get_points_and_labels( all_coords_list, cif_loop_values, diff --git a/rad_value.py b/rad_value.py new file mode 100644 index 0000000..977592b --- /dev/null +++ b/rad_value.py @@ -0,0 +1,67 @@ +import pandas as pd + + +rad_data = { + "Si": [1.176, 1.316], + "Sc": [1.641, 1.620], + "Fe": [1.242, 1.260], + "Co": [1.250, 1.252], + "Ni": [1.246, 1.244], + "Ga": [1.243, 1.408], + "Ge": [1.225, 1.366], + "Y": [1.783, 1.797], + "Ru": [1.324, 1.336], + "Rh": [1.345, 1.342], + "Pd": [1.376, 1.373], + "In": [1.624, 1.660], + "Sn": [1.511, 1.620], + "Sb": [1.434, 1.590], + "La": [1.871, 1.871], + "Ce": [1.819, 1.818], + "Pr": [1.820, 1.824], + "Nd": [1.813, 1.818], + "Sm": [1.793, 1.850], + "Eu": [1.987, 2.084], + "Gd": [1.787, 1.795], + "Tb": [1.764, 1.773], + "Dy": [1.752, 1.770], + "Ho": [1.745, 1.761], + "Er": [1.734, 1.748], + "Tm": [1.726, 1.743], + "Yb": [1.939, 1.933], + "Lu": [1.718, 1.738], + "Os": [1.337, 1.350], + "Ir": [1.356, 1.355], + "Pt": [1.387, 1.385], + "Th": [1.798, 1.795], + "U": [1.377, 1.51], + "Al": [1.310, 1.310], + "Mo": [1.362, 1.386], + "Hf": [1.5635, 1.585], + "Ta": [1.430, 1.457], +} + + +# Prepare a list to hold all data +data_for_excel = [] + +# Convert the dictionary to a list of dictionaries suitable for DataFrame +for element, values in rad_data.items(): + data_for_excel.append( + { + "Element": element, + "First Value": values[0], + "Second Value": values[1], + } + ) + +# Create a DataFrame +df = pd.DataFrame(data_for_excel) + +# 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geometry_handler as cn_geom_handler -from coordination import data_handler -from util import prompt, formula_parser -from preprocess import cif_parser -from postprocess.environment import env_util -from filter import occupancy -from coordination.bond import get_bond_counts, get_bond_fraction -from postprocess.pair_order import order_pair_by_mendeleev - - -def run_coordination(file_path_list): - for file_path in file_path_list: - connections_CN, formula = get_CN_connections(file_path) - - -def get_CN_connections(file_path): - ( - _, - formula, - _, - _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - - all_labels_connections = cn_handler.get_connected_points( - file_path, cut_off_radius=10.0 - ) - - """ - Step 1. Get connection dict data for URhIn with cutoff distance of 10 - """ - shortest_dists_per_pair = ( - env_util.get_pair_distances_dict_for_binary_ternary( - all_labels_connections, formula - ) - ) - - """ - Step 2. Get 4 radius sum types - """ +from util import folder, prompt +import pandas as pd +from cifkit import Cif, CifEnsemble +from cifkit.utils import string_parser +import numpy as np - block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values( - block, cif_parser.get_loop_tags() +def run_coordination(script_path): + dir_names_with_cif = folder.get_cif_dir_names( + script_path ) - # Get atomic site mixing info -> String - - # Check 1. only binary and ternary are possible - num_of_elements = formula_parser.get_num_element(formula) - - # Check 1. For CIF and Pauling, check that the elements exist - rad_sum = data_handler.compute_rad_sum(formula, shortest_dists_per_pair) - is_rad_data_available = data_handler.check_element_exist_in_rad_data( - formula + selected_dirs = prompt.get_user_input_folder_processing( + dir_names_with_cif, ".cif" ) + process_each_folder(selected_dirs) + - # Check 2. Atomic mixing is 4, full occupacny - atom_site_mixing_file_type = occupancy.get_atom_site_mixing_info( - cif_loop_values - ) - max_gaps_per_label = None - - """ - Step 3. Find coordination number with 4 method - """ - if ( - atom_site_mixing_file_type == "4" - and is_rad_data_available - and num_of_elements == 3 - or num_of_elements == 2 + +def process_each_folder(selected_dirs): + num_selected_dirs = len(selected_dirs) + for idx, dir_name in enumerate( + selected_dirs.values(), start=1 ): - max_gaps_per_label = ( - cn_calculator.compute_normalized_dists_with_methods( - rad_sum, all_labels_connections - ) + output_dir = folder.create_folder_under_output_dir(dir_name, "coordination") + prompt.echo_folder_progress( + idx, dir_name, num_selected_dirs + ) - else: - max_gaps_per_label = cn_calculator.compute_normalized_dists( - rad_sum, all_labels_connections + # Initialize the CIF ensemble + cif_ensemble = CifEnsemble(dir_name) + file_paths = cif_ensemble.file_paths + + # Get radius data + df = pd.read_excel("radii.xlsx", sheet_name="data") + + # Create an Excel writer object + writer = pd.ExcelWriter( + f"{output_dir}/{dir_name}_CN_connections.xlsx", engine="openpyxl" ) - """ - Step 4. Find the best polyhedron from each label - """ - best_polyhedrons = cn_geom_handler.find_best_polyhedron( - max_gaps_per_label, all_labels_connections - ) - - prompt.print_dict_in_json(best_polyhedrons) - - """ - Step 5. Filter connected points based on CN - """ - CN_connections = cn_geom_handler.get_CN_connections( - best_polyhedrons, all_labels_connections - ) - - return CN_connections + # Process each file + for file_path in file_paths: + cif = Cif(file_path) + connection_data = ( + cif.CN_connections_by_best_methods + ) -def get_CN_bond_fractions_sorted(connections_CN): - formula = "ErInCo" - bond_pair_data = get_bond_counts(formula, connections_CN) - - bond_fractions = get_bond_fraction(bond_pair_data) - # Transform keys using the order_pair_by_mendeleev function - transformed_bond_fractions = { - order_pair_by_mendeleev(key): value - for key, value in bond_fractions.items() - } + # Create a list to store + all_data_for_excel = [] + + # Iterate over connection data and collect information + for ( + label, + connections, + ) in connection_data.items(): + ref_element = ( + string_parser.get_atom_type_from_label( + label + ) + ) + ref_element_rad = df.loc[ + df["Element"] == ref_element, "Radius" + ].values[0] + + is_ref_element_text_written = False + + for connection in connections: + # Append a row for each connection + other_label = connection[0] + dist = connection[1] + + other_element = string_parser.get_atom_type_from_label( + other_label + ) + other_element_rad = df.loc[ + df["Element"] == other_element, + "Radius", + ].values[0] + + rad_sum = ( + ref_element_rad + other_element_rad + ) + if not is_ref_element_text_written: + all_data_for_excel.append( + { + "Reference_label": label, + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": np.round( + (float(dist) - rad_sum) + * 100 + / rad_sum, + 3, + ), + } + ) + else: + all_data_for_excel.append( + { + "Reference_label": "", + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": np.round( + (float(dist) - rad_sum) + * 100 + / rad_sum, + 3, + ), + } + ) + is_ref_element_text_written = True + + # Add an empty row after each label's connections + all_data_for_excel.append({}) + + # Convert the list of dictionaries to a DataFrame + df_temp = pd.DataFrame(all_data_for_excel) + + # Get the formula from the CIF and use it as sheet name + sheet_name = cif.formula + + # Save the DataFrame to a separate sheet in the Excel file + df_temp.to_excel( + writer, sheet_name=sheet_name, index=False + ) - # Sort the dictionary by keys - sorted_bond_fractions = dict(sorted(transformed_bond_fractions.items())) - return sorted_bond_fractions + # Save the Excel file + writer._save() + print( + f"Data successfully written {output_dir}.xlsx" + ) diff --git a/run/site.py b/run/site.py index f097abb..6dd2fd7 100644 --- a/run/site.py +++ b/run/site.py @@ -4,14 +4,22 @@ from click import echo from preprocess import cif_parser_handler, format -from postprocess import bond, bond_missing, excel, histogram, writer +from postprocess import ( + bond, + bond_missing, + excel, + histogram, + writer, +) from util import folder, prompt from filter import occupancy from run import coordination def run_site_analysis( - script_path, is_iteractive_mode=True, given_dir_path=None + script_path, + is_iteractive_mode=True, + given_dir_path=None, ): """Runs the bond extraction procedure""" prompt.prompt_site_analysis_intro() @@ -19,14 +27,18 @@ def run_site_analysis( selected_dirs = None if is_iteractive_mode: - dir_names_with_cif = folder.get_cif_dir_names(script_path) + dir_names_with_cif = folder.get_cif_dir_names( + script_path + ) # If no folders containing .cif files found, exit if not dir_names_with_cif: return - selected_dirs = prompt.get_user_input_folder_processing( - dir_names_with_cif, ".cif" + selected_dirs = ( + prompt.get_user_input_folder_processing( + dir_names_with_cif, ".cif" + ) ) if not is_iteractive_mode: @@ -34,9 +46,13 @@ def run_site_analysis( selected_dirs = {1: given_dir_path} num_selected_dirs = len(selected_dirs) - for idx, dir_name in enumerate(selected_dirs.values(), start=1): + for idx, dir_name in enumerate( + selected_dirs.values(), start=1 + ): overall_start_time = time.perf_counter() - prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) + prompt.echo_folder_progress( + idx, dir_name, num_selected_dirs + ) file_path_list = None dir_path = None @@ -46,7 +62,9 @@ def run_site_analysis( dir_path = given_dir_path # PART 1: Pre-process - format.preprocess_move_files_based_on_format_error(dir_path) + format.preprocess_move_files_based_on_format_error( + dir_path + ) file_path_list = folder.get_file_path_list(dir_path) # PART 2: Process @@ -84,43 +102,68 @@ def get_bond_data(file_path_list): # Process CIF files and return a list of coordinates result = cif_parser_handler.get_cif_info(file_path) - cif_loop_values = cif_parser_handler.get_cif_loop_values(file_path) + cif_loop_values = ( + cif_parser_handler.get_cif_loop_values( + file_path + ) + ) - _, lenghts, angles_rad, _, supercell_points, _, _ = result + ( + _, + lenghts, + angles_rad, + _, + supercell_points, + _, + _, + ) = result num_of_atoms = len(supercell_points) prompt.print_progress_current( - i, filename_with_ext, supercell_points, len(file_path_list) + i, + filename_with_ext, + supercell_points, + len(file_path_list), ) # Get atomic site mixing info -> String - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - cif_loop_values + atom_site_mixing_file_info = ( + occupancy.get_atom_site_mixing_info( + cif_loop_values + ) ) # Get atom site pair information - atom_site_mixing_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, cif_loop_values + atom_site_mixing_dict = ( + occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, cif_loop_values + ) ) # Get atom site labeled dict - atom_site_labeled_dict = bond.get_atom_site_labeled_dict( - supercell_points, - lenghts, - angles_rad, - atom_site_mixing_dict, - filename, - file_path, + atom_site_labeled_dict = ( + bond.get_atom_site_labeled_dict( + supercell_points, + lenghts, + angles_rad, + atom_site_mixing_dict, + filename, + file_path, + ) ) # Get atom site dict without the numbers on the label - atom_site_pair_dict = bond.get_atom_site_dict_with_no_number( - atom_site_labeled_dict + atom_site_pair_dict = ( + bond.get_atom_site_dict_with_no_number( + atom_site_labeled_dict + ) ) # Get the shortest element-element pair - atom_element_pair_dict = bond.get_element_dict(atom_site_pair_dict) + atom_element_pair_dict = bond.get_element_dict( + atom_site_pair_dict + ) elapsed_time = time.perf_counter() - start_time @@ -142,11 +185,18 @@ def get_bond_data(file_path_list): global_site_pair_dict = bond.append_atom_site_dict( global_site_pair_dict, atom_site_pair_dict ) - global_element_pair_dict = bond.append_element_site_dict( - global_element_pair_dict, atom_element_pair_dict + global_element_pair_dict = ( + bond.append_element_site_dict( + global_element_pair_dict, + atom_element_pair_dict, + ) ) - return global_site_pair_dict, global_element_pair_dict, log_list + return ( + global_site_pair_dict, + global_element_pair_dict, + log_list, + ) def save_outputs( @@ -157,14 +207,18 @@ def save_outputs( log_list, overall_start_time, ): - missing_element_pairs = bond_missing.get_sorted_missing_pairs( - global_element_pair_dict + missing_element_pairs = ( + bond_missing.get_sorted_missing_pairs( + global_element_pair_dict + ) ) # PART 4: SAVE & PLOT if len(file_path_list) > 0: # Create a directory if needed - output_directory_path = os.path.join(dir_path, "output") + output_directory_path = os.path.join( + dir_path, "output" + ) # Check if the output directory exists, create it if it does not if not os.path.exists(output_directory_path): @@ -195,6 +249,12 @@ def save_outputs( echo("Histograms saved.") # Save log csv - folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") - total_elapsed_time = time.perf_counter() - overall_start_time - echo(f"Total processing time: {total_elapsed_time:.2f}s") + folder.save_to_csv_directory( + dir_path, pd.DataFrame(log_list), "log" + ) + total_elapsed_time = ( + time.perf_counter() - overall_start_time + ) + echo( + f"Total processing time: {total_elapsed_time:.2f}s" + ) diff --git a/run/system_analysis.py b/run/system_analysis.py index a64241a..83642ae 100644 --- a/run/system_analysis.py +++ b/run/system_analysis.py @@ -19,16 +19,22 @@ def run_system_analysis(script_path): prompt.prompt_system_analysis_intro() # Display folders containing up to 3 unique elements per folder - dir_paths = folder.choose_binary_ternary_dir(script_path) + dir_paths = folder.choose_binary_ternary_dir( + script_path + ) for idx, dir_path in enumerate(dir_paths, start=1): - prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) + prompt.echo_folder_progress( + idx, dir_path, len(dir_paths) + ) generate_site_data(dir_path) conduct_system_analysis(dir_path) def generate_site_data(dir_path): - format.preprocess_move_files_based_on_format_error(dir_path) + format.preprocess_move_files_based_on_format_error( + dir_path + ) file_path_list = folder.get_file_path_list(dir_path) json_file_path = get_json_file_path(dir_path) @@ -57,7 +63,9 @@ def conduct_system_analysis(dir_path): json_file_path = get_json_file_path(dir_path) # Read the JSON file - updated_json_file_path = get_updated_json_file_path(dir_path) + updated_json_file_path = get_updated_json_file_path( + dir_path + ) with open(json_file_path, "r") as file: bond_data = json.load(file) @@ -67,8 +75,12 @@ def conduct_system_analysis(dir_path): _, unique_structure_types, unique_formulas, - ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) - system_util.write_json_data(updated_json_file_path, updated_data) + ) = system_util.parse_data_from_json_and_file( + bond_data, dir_path + ) + system_util.write_json_data( + updated_json_file_path, updated_data + ) output_dir = folder.create_folder_under_output_dir( dir_path, "system_analysis" @@ -78,8 +90,10 @@ def conduct_system_analysis(dir_path): Step 2. Build dict containing bond/formula/file info per structure """ - possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( - updated_json_file_path + possible_bond_pairs = ( + system_util.generate_unique_pairs_from_formulas( + updated_json_file_path + ) ) structure_dict = system_handler.get_structure_dict( @@ -94,7 +108,9 @@ def conduct_system_analysis(dir_path): prompt.print_dict_in_json(structure_dict) # Save Structure Analysis and Overview Excel - system_excel.save_structure_analysis_excel(structure_dict, output_dir) + system_excel.save_structure_analysis_excel( + structure_dict, output_dir + ) system_excel.save_bond_overview_excel( structure_dict, possible_bond_pairs, output_dir ) @@ -102,12 +118,20 @@ def conduct_system_analysis(dir_path): Step 4. Generate hexagonal figures and color maps """ - is_single_binary = system_util.get_is_single_binary(updated_json_file_path) - is_double_binary = system_util.get_is_double_binary(updated_json_file_path) - is_ternary = system_util.get_is_ternary(updated_json_file_path) - is_binary_ternary_combined = system_util.get_is_binary_ternary_combined( + is_single_binary = system_util.get_is_single_binary( + updated_json_file_path + ) + is_double_binary = system_util.get_is_double_binary( + updated_json_file_path + ) + is_ternary = system_util.get_is_ternary( updated_json_file_path ) + is_binary_ternary_combined = ( + system_util.get_is_binary_ternary_combined( + updated_json_file_path + ) + ) # Draw individual system_figure.draw_hexagon_for_individual_figure( @@ -153,7 +177,5 @@ def get_json_file_path(dir_path): def get_updated_json_file_path(dir_path): folder_name = os.path.basename(dir_path) - updated_json_file_path = ( - f"{dir_path}/output/updated_{folder_name}_site_pairs.json" - ) + updated_json_file_path = f"{dir_path}/output/updated_{folder_name}_site_pairs.json" return updated_json_file_path diff --git a/test-CN-output.py b/test-CN-output.py new file mode 100644 index 0000000..dacf318 --- /dev/null +++ b/test-CN-output.py @@ -0,0 +1,109 @@ +import pandas as pd +from cifkit import Cif, CifEnsemble +from cifkit.utils import string_parser +import numpy as np + +# Initialize the CIF ensemble +cif_ensemble = CifEnsemble("20240616_cifkit_test") +file_paths = cif_ensemble.file_paths + +# Assuming the Excel file is named "radii.xlsx" and the sheet name is "data" +df = pd.read_excel("radii.xlsx", sheet_name="data") + +# Create an Excel writer object +writer = pd.ExcelWriter( + "CN_connections.xlsx", engine="openpyxl" +) + +# Process each file +for file_path in file_paths: + cif = Cif(file_path) + + # Retrieve the site labels and connections data + site_labels = cif.site_labels + connection_data = cif.CN_connections_by_best_methods + + # Create a list to store + all_data_for_excel = [] + + # Iterate over connection data and collect information + for label, connections in connection_data.items(): + ref_element = ( + string_parser.get_atom_type_from_label(label) + ) + ref_element_rad = df.loc[ + df["Element"] == ref_element, "Radius" + ].values[0] + + is_ref_element_text_written = False + + for connection in connections: + # Append a row for each connection + other_label = connection[0] + dist = connection[1] + + other_element = ( + string_parser.get_atom_type_from_label( + other_label + ) + ) + other_element_rad = df.loc[ + df["Element"] == other_element, "Radius" + ].values[0] + + rad_sum = ref_element_rad + other_element_rad + if not is_ref_element_text_written: + all_data_for_excel.append( + { + "Reference_label": label, + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": np.round( + (float(dist) - rad_sum) + * 100 + / rad_sum, + 3, + ), + } + ) + else: + all_data_for_excel.append( + { + "Reference_label": "", + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": np.round( + (float(dist) - rad_sum) + * 100 + / rad_sum, + 3, + ), + } + ) + is_ref_element_text_written = True + + # Add an empty row after each label's connections + all_data_for_excel.append({}) + + # Convert the list of dictionaries to a DataFrame + df_temp = pd.DataFrame(all_data_for_excel) + + # Get the formula from the CIF and use it as sheet name + try: + sheet_name = cif.formula + except KeyError: + sheet_name = "Unnamed_Sheet" + print( + f"CIF {file_path} has no formula, using default sheet name: {sheet_name}" + ) + + # Save the DataFrame to a separate sheet in the Excel file + df_temp.to_excel( + writer, sheet_name=sheet_name, index=False + ) + +# Save the Excel file +writer._save() +print( + "Data successfully written to output_connections.xlsx" +) diff --git a/test-coordination.py b/test-coordination.py index 2fc8a41..6c11887 100644 --- a/test-coordination.py +++ b/test-coordination.py @@ -2,85 +2,30 @@ import os import time -import numpy as np -from coordination import handler as cn_handler -from coordination import calculator as cn_calculator from coordination import polyhedron as cn_polyhedron from coordination import structure as cn_structure from coordination import angle as cn_angle -from coordination import geometry_handler as cn_geom_handler -from coordination import data_handler -from util import prompt, formula_parser -from preprocess import cif_parser -from postprocess.environment import env_util from preprocess import format -format.preprocess_move_files_based_on_format_error("20250604_CN_4_methods") -file_path = "20240610_CN_12_14/528296_CN12_not_easy.cif" -_, formula, _, cif_id = cif_parser.get_phase_tag_formula_id_from_third_line( - file_path -) - -all_labels_connections = cn_handler.get_connected_points( - file_path, cut_off_radius=10.0 -) - -""" -Step 1. Get connection dict data for URhIn with cutoff distance of 10 -""" -shortest_dists_per_pair = env_util.get_pair_distances_dict_for_binary_ternary( - all_labels_connections, formula -) - -""" -Step 2. Get 4 radius sum types -""" - -sorted_formula = formula_parser.get_mendeleev_sorted_formula(formula) -rad_sum = data_handler.compute_rad_sum(formula, shortest_dists_per_pair) - - -""" -Step 3. Find coordination number with 4 method # """ -max_gaps_per_label = cn_calculator.compute_normalized_dists( - rad_sum, all_labels_connections -) - -""" -Step 4. Find the best polyhedron from each label -""" -best_polyhedrons = cn_geom_handler.find_best_polyhedron( - max_gaps_per_label, all_labels_connections -) - -prompt.print_dict_in_json(best_polyhedrons) -""" -Step 5. Filter connected points based on CN -""" -CN_connections = cn_geom_handler.get_CN_connections( - best_polyhedrons, all_labels_connections -) - -""" -Step 6. Find all angles between -""" +# Step 6. Find all angles between +# """ -angles = cn_angle.compute_angles_from_central_atom(CN_connections) +# angles = cn_angle.compute_angles_from_central_atom(CN_connections) -""" -Step 7. Get 180 angles atom index -""" -largest_angle_atom_indices = ( - cn_angle.get_largest_angle_atom_indices_largest_to_smallest(angles) -) +# """ +# Step 7. Get 180 angles atom index +# """ +# largest_angle_atom_indices = ( +# cn_angle.get_largest_angle_atom_indices_largest_to_smallest(angles) +# ) -prompt.log_conneted_points(all_labels_connections) -""" -Step 8. Find the coordinates -""" +# prompt.log_conneted_points(all_labels_connections) +# """ +# Step 8. Find the coordinates +# """ -cn_polyhedron.plot_polyhedrons( - largest_angle_atom_indices, angles, CN_connections, file_path -) +# cn_polyhedron.plot_polyhedrons( +# largest_angle_atom_indices, angles, CN_connections, file_path +# ) diff --git a/test-polyhedron.py b/test-polyhedron.py index 1784494..55c0d06 100644 --- a/test-polyhedron.py +++ b/test-polyhedron.py @@ -43,7 +43,9 @@ plotter = pv.Plotter() -central_atom_index = np.argmin(np.linalg.norm(points, axis=1)) +central_atom_index = np.argmin( + np.linalg.norm(points, axis=1) +) central_atom = points[central_atom_index] for point, label in zip(points, vertex_labels): @@ -51,7 +53,9 @@ 0.6 if np.array_equal(point, central_atom) else 0.4 ) # Central atom larger sphere = pv.Sphere(radius=radius, center=point) - plotter.add_mesh(sphere, color="#D3D3D3") # Light grey color + plotter.add_mesh( + sphere, color="#D3D3D3" + ) # Light grey color delaunay = Delaunay(points) @@ -68,7 +72,9 @@ for simplex in hull.simplices: for i in range(len(simplex)): for j in range(i + 1, len(simplex)): - hull_edge = tuple(sorted([simplex[i], simplex[j]])) + hull_edge = tuple( + sorted([simplex[i], simplex[j]]) + ) hull_edges.add(hull_edge) for edge in edges: @@ -87,5 +93,7 @@ faces.append([3] + list(simplex)) poly_data = pv.PolyData(points, faces) -plotter.add_mesh(poly_data, color="aqua", opacity=0.5, show_edges=True) +plotter.add_mesh( + poly_data, color="aqua", opacity=0.5, show_edges=True +) plotter.show() diff --git a/test-unary-rad.py b/test-unary-rad.py index 68eb87e..f7f90cd 100644 --- a/test-unary-rad.py +++ b/test-unary-rad.py @@ -15,14 +15,18 @@ connected_points_group = [] file_paths = folder.get_file_path_list(cif_dir) for file_path in file_paths: - connected_points = cn_handler.get_connected_points(file_path, 10.0) + connected_points = cn_handler.get_connected_points( + file_path, 10.0 + ) connected_points_group.append(connected_points) """ Method 1. Find the shortest distance basde CIF Rad (DONE) """ -cif_rad_by_shortest_dist = cn_unary.compute_average_radius_by_shortest_dist( - connected_points_group +cif_rad_by_shortest_dist = ( + cn_unary.compute_average_radius_by_shortest_dist( + connected_points_group + ) ) """ @@ -30,14 +34,14 @@ """ # Compute the CN using d_min only for each CIF file -coordination_number = cn_unary.get_coordination_number_by_dist_min( - connected_points_group -) -cif_rad_by_avg_from_center = ( - cn_unary.find_avg_radius_from_avg_dist_from_central_atom( - coordination_number, connected_points_group +coordination_number = ( + cn_unary.get_coordination_number_by_dist_min( + connected_points_group ) ) +cif_rad_by_avg_from_center = cn_unary.find_avg_radius_from_avg_dist_from_central_atom( + coordination_number, connected_points_group +) print("\nWe are looking at", cif_dir) print( diff --git a/tests/conftest.py b/tests/conftest.py index 2113694..0216b4f 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,60 +1,74 @@ # conftest.py import pytest -import preprocess.cif_parser_handler as cif_parser_handler +from preprocess import cif_parser_handler @pytest.fixture def get_cif_527000_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/527000.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/527000.cif" + ) ) return CIF_loop_values @pytest.fixture def get_cif_1803318_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1803318.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/1803318.cif" + ) ) return CIF_loop_values @pytest.fixture def get_cif_300160_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/300160.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/300160.cif" + ) ) return CIF_loop_values @pytest.fixture def get_cif_1831432_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1831432.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/1831432.cif" + ) ) return CIF_loop_values @pytest.fixture def get_cif_529848_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/529848.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/529848.cif" + ) ) return CIF_loop_values @pytest.fixture def get_cif_1617211_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1617211.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/1617211.cif" + ) ) return CIF_loop_values @pytest.fixture def get_cif_URhIn_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/URhIn.cif" + CIF_loop_values = ( + cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/URhIn.cif" + ) ) return CIF_loop_values @@ -71,7 +85,9 @@ def is_single_binary_json_path(): @pytest.fixture def is_double_binary_json_path(): - return "tests/system/data/binary_double_type/updated.json" + return ( + "tests/system/data/binary_double_type/updated.json" + ) @pytest.fixture diff --git a/tests/coordination/test_coordination.py b/tests/coordination/test_coordination.py index bca11b8..16a0808 100644 --- a/tests/coordination/test_coordination.py +++ b/tests/coordination/test_coordination.py @@ -1,5 +1,8 @@ from util import prompt -from run.coordination import get_CN_connections, get_CN_bond_fractions_sorted +from run.coordination import ( + get_CN_connections, + get_CN_bond_fractions_sorted, +) import pytest @@ -7,7 +10,9 @@ def test_process_single_file(): file_path = "tests/coordination/data/Er3Co2In4.cif" connections_CN = get_CN_connections(file_path) - bond_fracitons = get_CN_bond_fractions_sorted(connections_CN) + bond_fracitons = get_CN_bond_fractions_sorted( + connections_CN + ) assert bond_fracitons == { ("Er", "Er"): 0.065, ("Er", "Co"): 0.194, diff --git a/tests/coordination/test_optimize.py b/tests/coordination/test_optimize.py new file mode 100644 index 0000000..703e17a --- /dev/null +++ b/tests/coordination/test_optimize.py @@ -0,0 +1,13 @@ +from util import prompt +from run.coordination import ( + get_CN_connections, + get_CN_bond_fractions_sorted, +) +import pytest + + +@pytest.mark.fast +def test_process_single_file(): + file_path = "tests/coordination/data/URhIn.cif" + connections_CN = get_CN_connections(file_path) + assert False diff --git a/tests/filter/test_occupancy.py b/tests/filter/test_occupancy.py index e8c72de..733c4c7 100644 --- a/tests/filter/test_occupancy.py +++ b/tests/filter/test_occupancy.py @@ -4,7 +4,9 @@ @pytest.mark.fast -def test_get_atom_site_mixing_info_1(get_cif_527000_loop_values): +def test_get_atom_site_mixing_info_1( + get_cif_527000_loop_values, +): atom_mixing_type = occupancy.get_atom_site_mixing_info( get_cif_527000_loop_values ) @@ -12,7 +14,9 @@ def test_get_atom_site_mixing_info_1(get_cif_527000_loop_values): @pytest.mark.fast -def test_get_atom_site_mixing_info_2(get_cif_1803318_loop_values): +def test_get_atom_site_mixing_info_2( + get_cif_1803318_loop_values, +): atom_mixing_type = occupancy.get_atom_site_mixing_info( get_cif_1803318_loop_values ) @@ -23,8 +27,10 @@ def test_get_atom_site_mixing_info_2(get_cif_1803318_loop_values): def test_get_all_possible_ordered_label_pair_tuples_300160( get_cif_300160_loop_values, ): - ordered_label_pairs = occupancy.get_all_possible_ordered_label_pairs( - get_cif_300160_loop_values + ordered_label_pairs = ( + occupancy.get_all_possible_ordered_label_pairs( + get_cif_300160_loop_values + ) ) assert len(ordered_label_pairs) == 6 assert sorted(ordered_label_pairs) == sorted( @@ -43,8 +49,10 @@ def test_get_all_possible_ordered_label_pair_tuples_300160( def test_get_all_possible_ordered_label_pair_tuples_URhIn( get_cif_URhIn_loop_values, ): - ordered_label_pairs = occupancy.get_all_possible_ordered_label_pairs( - get_cif_URhIn_loop_values + ordered_label_pairs = ( + occupancy.get_all_possible_ordered_label_pairs( + get_cif_URhIn_loop_values + ) ) # Mendelee # of U 20, Rh 59, In 75 @@ -68,13 +76,20 @@ def test_get_all_possible_ordered_label_pair_tuples_URhIn( @pytest.mark.fast -def test_get_atom_site_mixing_dict_1(get_cif_300160_loop_values): - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_300160_loop_values +def test_get_atom_site_mixing_dict_1( + get_cif_300160_loop_values, +): + atom_site_mixing_file_info = ( + occupancy.get_atom_site_mixing_info( + get_cif_300160_loop_values + ) ) - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, get_cif_300160_loop_values + atom_site_pair_dict = ( + occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_300160_loop_values, + ) ) # Mendeleev # - Ge 79, Rh 59, Sm 23 @@ -88,17 +103,24 @@ def test_get_atom_site_mixing_dict_1(get_cif_300160_loop_values): @pytest.mark.fast -def test_get_atom_site_mixing_dict_2(get_cif_527000_loop_values): +def test_get_atom_site_mixing_dict_2( + get_cif_527000_loop_values, +): """ Pair: Rh2-Si 2.28 Å - deficiency_no_atomic_mixing Pair: Rh1-Rh1 2.524 Å - full_occupancy """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_527000_loop_values + atom_site_mixing_file_info = ( + occupancy.get_atom_site_mixing_info( + get_cif_527000_loop_values + ) ) - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, get_cif_527000_loop_values + atom_site_pair_dict = ( + occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_527000_loop_values, + ) ) # Mendeleev # - Rh 59, Si 78 @@ -112,7 +134,9 @@ def test_get_atom_site_mixing_dict_2(get_cif_527000_loop_values): @pytest.mark.fast -def test_get_atom_site_mixing_dict_3(get_cif_1831432_loop_values): +def test_get_atom_site_mixing_dict_3( + get_cif_1831432_loop_values, +): """ Mendeleev # - Fe 55, Ge 79 1831432.cif @@ -126,12 +150,17 @@ def test_get_atom_site_mixing_dict_3(get_cif_1831432_loop_values): Fe-Fe 2.448 mixing-deficiency """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_1831432_loop_values + atom_site_mixing_file_info = ( + occupancy.get_atom_site_mixing_info( + get_cif_1831432_loop_values + ) ) - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, get_cif_1831432_loop_values + atom_site_pair_dict = ( + occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_1831432_loop_values, + ) ) assert len(atom_site_pair_dict) == 6 @@ -144,7 +173,9 @@ def test_get_atom_site_mixing_dict_3(get_cif_1831432_loop_values): @pytest.mark.fast -def test_get_atom_site_mixing_dict_4(get_cif_529848_loop_values): +def test_get_atom_site_mixing_dict_4( + get_cif_529848_loop_values, +): """ Mendeleev # - Ni 61, Sb 85 529848.cif @@ -154,12 +185,17 @@ def test_get_atom_site_mixing_dict_4(get_cif_529848_loop_values): Result: 529848: Ni-Sb 2.531 mixing """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_529848_loop_values + atom_site_mixing_file_info = ( + occupancy.get_atom_site_mixing_info( + get_cif_529848_loop_values + ) ) - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, get_cif_529848_loop_values + atom_site_pair_dict = ( + occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_529848_loop_values, + ) ) assert len(atom_site_pair_dict) == 3 @@ -169,7 +205,9 @@ def test_get_atom_site_mixing_dict_4(get_cif_529848_loop_values): @pytest.mark.fast -def test_get_atom_site_mixing_dict_5(get_cif_1617211_loop_values): +def test_get_atom_site_mixing_dict_5( + get_cif_1617211_loop_values, +): """ Mendeleev # - Fe 55, Si 78 1617211.cif @@ -180,12 +218,17 @@ def test_get_atom_site_mixing_dict_5(get_cif_1617211_loop_values): Result: 529848: Ni-Sb 2.531 mixing """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_1617211_loop_values + atom_site_mixing_file_info = ( + occupancy.get_atom_site_mixing_info( + get_cif_1617211_loop_values + ) ) - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, get_cif_1617211_loop_values + atom_site_pair_dict = ( + occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_1617211_loop_values, + ) ) assert len(atom_site_pair_dict) == 6 diff --git a/tests/postprocess/test_pair_order.py b/tests/postprocess/test_pair_order.py index 3edf707..be1ff44 100644 --- a/tests/postprocess/test_pair_order.py +++ b/tests/postprocess/test_pair_order.py @@ -5,49 +5,79 @@ @pytest.mark.fast def test_sort_label_tuple(): label_pair_tuple = ("Fe1B", "Fe1A") - sorted_label_pair_tuple = pair_order.sort_label_tuple(label_pair_tuple) + sorted_label_pair_tuple = pair_order.sort_label_tuple( + label_pair_tuple + ) assert sorted_label_pair_tuple == ("Fe1A", "Fe1B") label_pair_tuple = ("Co2B", "Co2A") - sorted_label_pair_tuple = pair_order.sort_label_tuple(label_pair_tuple) + sorted_label_pair_tuple = pair_order.sort_label_tuple( + label_pair_tuple + ) assert sorted_label_pair_tuple == ("Co2A", "Co2B") @pytest.mark.fast def test_order_pair_by_mendeleev_and_label(): # U = 20 Rh = 59 In = 75 - expected = pair_order.order_pair_by_mendeleev(("In", "U")) + expected = pair_order.order_pair_by_mendeleev( + ("In", "U") + ) assert expected == ("U", "In") - expected = pair_order.order_pair_by_mendeleev(("U", "In")) + expected = pair_order.order_pair_by_mendeleev( + ("U", "In") + ) assert expected == ("U", "In") - expected = pair_order.order_pair_by_mendeleev(("Rh", "U")) + expected = pair_order.order_pair_by_mendeleev( + ("Rh", "U") + ) assert expected == ("U", "Rh") - expected = pair_order.order_pair_by_mendeleev(("In", "Rh")) + expected = pair_order.order_pair_by_mendeleev( + ("In", "Rh") + ) assert expected == ("Rh", "In") - expected = pair_order.order_pair_by_mendeleev(("Rh4", "Rh2")) + expected = pair_order.order_pair_by_mendeleev( + ("Rh4", "Rh2") + ) assert expected == ("Rh2", "Rh4") - expected = pair_order.order_pair_by_mendeleev(("Co2B", "Co2A")) + expected = pair_order.order_pair_by_mendeleev( + ("Co2B", "Co2A") + ) assert expected == ("Co2A", "Co2B") - expected = pair_order.order_pair_by_mendeleev(("Co2A", "Co2B")) + expected = pair_order.order_pair_by_mendeleev( + ("Co2A", "Co2B") + ) assert expected == ("Co2A", "Co2B") @pytest.mark.fast def test_sort_tuple_in_list(): tuple_pairs = [("Fe1B", "Fe1A"), ("Si1B", "Si1")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) - assert sorted_tuple_pairs == [("Fe1A", "Fe1B"), ("Si1", "Si1B")] + sorted_tuple_pairs = pair_order.sort_tuple_in_list( + tuple_pairs + ) + assert sorted_tuple_pairs == [ + ("Fe1A", "Fe1B"), + ("Si1", "Si1B"), + ] tuple_pairs = [("Rh2", "Rh1"), ("Si1C", "Si1A")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) - assert sorted_tuple_pairs == [("Rh1", "Rh2"), ("Si1A", "Si1C")] + sorted_tuple_pairs = pair_order.sort_tuple_in_list( + tuple_pairs + ) + assert sorted_tuple_pairs == [ + ("Rh1", "Rh2"), + ("Si1A", "Si1C"), + ] tuple_pairs = [("Co2A", "Co1A")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) + sorted_tuple_pairs = pair_order.sort_tuple_in_list( + tuple_pairs + ) assert sorted_tuple_pairs == [("Co1A", "Co2A")] diff --git a/tests/preprocess/test_cif_parser.py b/tests/preprocess/test_cif_parser.py index 69c01c3..d8b7f32 100644 --- a/tests/preprocess/test_cif_parser.py +++ b/tests/preprocess/test_cif_parser.py @@ -3,10 +3,14 @@ @pytest.mark.fast -def test_get_unique_element_list(get_cif_527000_loop_values): +def test_get_unique_element_list( + get_cif_527000_loop_values, +): CIF_loop_values = get_cif_527000_loop_values - unique_element_list = cif_parser.get_unique_element_list(CIF_loop_values) + unique_element_list = ( + cif_parser.get_unique_element_list(CIF_loop_values) + ) assert set(unique_element_list) == set(["Rh", "Si"]) @@ -14,7 +18,9 @@ def test_get_unique_element_list(get_cif_527000_loop_values): def test_get_atom_label_list(get_cif_527000_loop_values): CIF_loop_values = get_cif_527000_loop_values - label_list = cif_parser.get_atom_label_list(CIF_loop_values) + label_list = cif_parser.get_atom_label_list( + CIF_loop_values + ) assert label_list == ["Rh2", "Si", "Rh1"] @@ -22,5 +28,7 @@ def test_get_atom_label_list(get_cif_527000_loop_values): def test_get_num_of_atom_labels(get_cif_527000_loop_values): CIF_loop_values = get_cif_527000_loop_values - num_of_atom_labels = cif_parser.get_num_of_atom_labels(CIF_loop_values) + num_of_atom_labels = cif_parser.get_num_of_atom_labels( + CIF_loop_values + ) assert num_of_atom_labels == 3 diff --git a/tests/system/test_system.py b/tests/system/test_system.py index a81add5..837fc31 100644 --- a/tests/system/test_system.py +++ b/tests/system/test_system.py @@ -16,7 +16,9 @@ def test_system_analysis(): system_analysis.conduct_system_analysis(dir_path) # 20240611_ternary_binary_combined - dir_path = "tests/system/data/20240611_ternary_binary_combined" + dir_path = ( + "tests/system/data/20240611_ternary_binary_combined" + ) system_analysis.generate_site_data(dir_path) system_analysis.conduct_system_analysis(dir_path) @@ -26,6 +28,8 @@ def test_system_analysis(): system_analysis.conduct_system_analysis(dir_path) # 20240531_ErCoIn_ternary_binary (~160 files) - dir_path = "tests/system/data/20240531_ErCoIn_ternary_binary" + dir_path = ( + "tests/system/data/20240531_ErCoIn_ternary_binary" + ) system_analysis.generate_site_data(dir_path) system_analysis.conduct_system_analysis(dir_path) diff --git a/tests/system/test_system_util.py b/tests/system/test_system_util.py index 98d0347..114046c 100644 --- a/tests/system/test_system_util.py +++ b/tests/system/test_system_util.py @@ -13,7 +13,10 @@ def test_get_is_single_binary(is_single_binary_json_path): assert get_is_single_binary(json_file_path) == True assert get_is_double_binary(json_file_path) == False assert get_is_ternary(json_file_path) == False - assert get_is_binary_ternary_combined(json_file_path) == False + assert ( + get_is_binary_ternary_combined(json_file_path) + == False + ) @pytest.mark.fast @@ -22,13 +25,21 @@ def test_get_is_double_binary(is_double_binary_json_path): assert get_is_double_binary(json_file_path) == True assert get_is_single_binary(json_file_path) == False assert get_is_ternary(json_file_path) == False - assert get_is_binary_ternary_combined(json_file_path) == False + assert ( + get_is_binary_ternary_combined(json_file_path) + == False + ) @pytest.mark.fast -def test_get_is_binary_ternary_combined(is_binary_ternary_combined_json_path): +def test_get_is_binary_ternary_combined( + is_binary_ternary_combined_json_path, +): json_file_path = is_binary_ternary_combined_json_path - assert get_is_binary_ternary_combined(json_file_path) == True + assert ( + get_is_binary_ternary_combined(json_file_path) + == True + ) assert get_is_single_binary(json_file_path) == False assert get_is_double_binary(json_file_path) == False assert get_is_ternary(json_file_path) == False @@ -38,6 +49,9 @@ def test_get_is_binary_ternary_combined(is_binary_ternary_combined_json_path): def test_is_ternary(is_ternary_json_path): json_file_path = is_ternary_json_path assert get_is_ternary(json_file_path) == True - assert get_is_binary_ternary_combined(json_file_path) == False + assert ( + get_is_binary_ternary_combined(json_file_path) + == False + ) assert get_is_single_binary(json_file_path) == False assert get_is_double_binary(json_file_path) == False diff --git a/util/data.py b/util/data.py index 953e62a..de6dc7d 100644 --- a/util/data.py +++ b/util/data.py @@ -7,7 +7,9 @@ def get_mendeleev_numbers(data): """ data = "data/element_Mendeleev_numbers.xlsx" df = pd.read_excel(data, header=None) - elements = df.iloc[:, 0] # Assuming elements are in the first column + elements = df.iloc[ + :, 0 + ] # Assuming elements are in the first column mendeleev_numbers = df.iloc[ :, 1 ] # Assuming Mendeleev numbers are in the 6th column diff --git a/util/folder.py b/util/folder.py index fbcb9bc..f1edc5a 100644 --- a/util/folder.py +++ b/util/folder.py @@ -16,7 +16,8 @@ def get_cif_dir_names(script_path): for d in os.listdir(script_path) if os.path.isdir(join(script_path, d)) and any( - file.endswith(".cif") for file in os.listdir(join(script_path, d)) + file.endswith(".cif") + for file in os.listdir(join(script_path, d)) ) ] @@ -39,17 +40,21 @@ def get_json_dir_names(script_path): for d in directories: dir_path = os.path.join(script_path, d) if os.path.isdir(dir_path): - output_dir_path = os.path.join(dir_path, "output") - if os.path.exists(output_dir_path) and os.path.isdir( + output_dir_path = os.path.join( + dir_path, "output" + ) + if os.path.exists( output_dir_path - ): + ) and os.path.isdir(output_dir_path): files = os.listdir(output_dir_path) for file in files: if file.endswith(".json"): parent_dir_name = os.path.basename( dir_path ) # Get the parent directory name - dir_name_list.append(parent_dir_name) + dir_name_list.append( + parent_dir_name + ) break if not dir_name_list: @@ -68,7 +73,8 @@ def get_dir_list(ext, script_path): for d in os.listdir(script_path) if os.path.isdir(join(script_path, d)) and any( - file.endswith(ext) for file in os.listdir(join(script_path, d)) + file.endswith(ext) + for file in os.listdir(join(script_path, d)) ) ] @@ -87,7 +93,9 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): """ # Assuming get_binary_ternary_combined_cif_dir_list is fixed to return the list of directories unique_element_count_per_dir = ( - folder.get_binary_ternary_combined_cif_dir_list(script_path) + folder.get_binary_ternary_combined_cif_dir_list( + script_path + ) ) # Check if there are directories available @@ -99,19 +107,27 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): "\nAvailable folders containing 2 or 3 unique elements including .cif files" " in nested folders:" ) - for index, (folder_name, unique_elements, file_count) in enumerate( - unique_element_count_per_dir, start=1 - ): + for index, ( + folder_name, + unique_elements, + file_count, + ) in enumerate(unique_element_count_per_dir, start=1): print( f"{index}. {folder_name} - {unique_elements} elements, {file_count} files" ) # Ask user to choose all or select specific folders - click.echo("\nWould you like to process each folder above sequentially?") - process_all = click.confirm("(Default: Y)", default=True) + click.echo( + "\nWould you like to process each folder above sequentially?" + ) + process_all = click.confirm( + "(Default: Y)", default=True + ) if not process_all: # Interactive selection of directory if user does not want all directories - input_str = input("\nEnter folder numbers to select (e.g., '1 3 5'): ") + input_str = input( + "\nEnter folder numbers to select (e.g., '1 3 5'): " + ) selected_dirs = [] # Process the input string @@ -121,9 +137,17 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): selected_dir_paths = [] for choice in selected_dirs: - if 1 <= choice <= len(unique_element_count_per_dir): - selected_dir = unique_element_count_per_dir[choice - 1][0] - selected_dir_path = os.path.join(script_path, selected_dir) + if ( + 1 + <= choice + <= len(unique_element_count_per_dir) + ): + selected_dir = unique_element_count_per_dir[ + choice - 1 + ][0] + selected_dir_path = os.path.join( + script_path, selected_dir + ) selected_dir_paths.append(selected_dir_path) print(f"Selected: {selected_dir}") else: @@ -154,15 +178,27 @@ def choose_dir(script_path, ext=".cif"): print("\nAvailable folders containing CIF files:") for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = get_cif_file_count_from_directory(dir_name) - print(f"{idx}. {dir_name}, {num_of_cif_files} files") + num_of_cif_files = ( + get_cif_file_count_from_directory(dir_name) + ) + print( + f"{idx}. {dir_name}, {num_of_cif_files} files" + ) while True: try: - choice = int(input("\nEnter folder # having .cif files: ")) + choice = int( + input( + "\nEnter folder # having .cif files: " + ) + ) if 1 <= choice <= len(dir_names): - return join(script_path, dir_names[choice - 1]) + return join( + script_path, dir_names[choice - 1] + ) else: - print(f"Please enter a number between 1 and {len(dir_names)}.") + print( + f"Please enter a number between 1 and {len(dir_names)}." + ) except ValueError: print("Invalid input. Please enter a number.") @@ -184,16 +220,25 @@ def save_to_csv_directory(folder_info, df, base_filename): csv_filename = f"{folder_name}_{base_filename}.csv" # Save the DataFrame to the desired location (within the 'csv' sub-directory) - df.to_csv(join(csv_directory, csv_filename), index=False) + df.to_csv( + join(csv_directory, csv_filename), index=False + ) print(csv_filename, "saved") -def get_cif_file_count_from_directory(directory, ext="*.cif"): +def get_cif_file_count_from_directory( + directory, ext="*.cif" +): """ Counts .cif files in a given directory. """ - return len(glob.glob(os.path.join(directory, "**", ext), recursive=True)) + return len( + glob.glob( + os.path.join(directory, "**", ext), + recursive=True, + ) + ) def get_file_path_list(directory, ext="*.cif"): @@ -201,7 +246,9 @@ def get_file_path_list(directory, ext="*.cif"): Lists all .cif files in the chosen folder and subfolders. """ # The recursive parameter allows searching through all subdirectories - return glob.glob(os.path.join(directory, "**", ext), recursive=True) + return glob.glob( + os.path.join(directory, "**", ext), recursive=True + ) def remove_directories(directory_list): @@ -245,9 +292,13 @@ def create_output_folder_for_neighbor( if is_coordination_num_used: nested_folder_name = "shortest_dist_CN" else: - nested_folder_name = f"shortest_dist_cutoff_{radius}" + nested_folder_name = ( + f"shortest_dist_cutoff_{radius}" + ) - nested_folder_path = os.path.join(output_folder_path, nested_folder_name) + nested_folder_path = os.path.join( + output_folder_path, nested_folder_name + ) if not os.path.exists(nested_folder_path): os.makedirs(nested_folder_path) @@ -276,7 +327,9 @@ def create_folder_under_output_dir(dir_path, folder_name): return nested_output_dir -def get_binary_ternary_combined_cif_dir_list(script_path, ext=".cif"): +def get_binary_ternary_combined_cif_dir_list( + script_path, ext=".cif" +): """ Returns a list of tuples containing directory name, number of unique elements, and file count @@ -287,8 +340,12 @@ def get_binary_ternary_combined_cif_dir_list(script_path, ext=".cif"): for dir_name in dir_names: cif_dir = os.path.join(script_path, dir_name) - file_count = get_cif_file_count_from_directory(cif_dir) - file_path_list = get_file_path_list(cif_dir, ext="*.cif") + file_count = get_cif_file_count_from_directory( + cif_dir + ) + file_path_list = get_file_path_list( + cif_dir, ext="*.cif" + ) atom_set = set() # Loop each cif file in the dir diff --git a/util/formula_parser.py b/util/formula_parser.py index 727dd0b..ac664b2 100644 --- a/util/formula_parser.py +++ b/util/formula_parser.py @@ -22,14 +22,18 @@ def get_normalized_formula(formula): if element_index == "": normalized_index = 1 / index_sum else: - normalized_index = float(element_index) / index_sum + normalized_index = ( + float(element_index) / index_sum + ) normalized_formula_parts.append( f"{element}{normalized_index:.{demical_places}f}" ) # Join all parts into one string for the normalized formula - normalized_formula_str = "".join(normalized_formula_parts) + normalized_formula_str = "".join( + normalized_formula_parts + ) return normalized_formula_str @@ -64,7 +68,9 @@ def get_parsed_norm_formula(formula): and normalized index. """ normalized_formula = get_normalized_formula(formula) - parsed_normalized_formula = get_parsed_formula(normalized_formula) + parsed_normalized_formula = get_parsed_formula( + normalized_formula + ) return parsed_normalized_formula @@ -72,7 +78,9 @@ def get_unique_elements_from_formulas(formulas: list[str]): """ Returns unique elements from a list of formulas. """ - unique_elements = set() # Create a set to store unique elements + unique_elements = ( + set() + ) # Create a set to store unique elements for formula in formulas: parsed_formula = get_parsed_formula( @@ -80,7 +88,9 @@ def get_unique_elements_from_formulas(formulas: list[str]): ) # Assume this function returns a list of tuples for element, _ in parsed_formula: if element: # Ensure that element is not empty - unique_elements.add(element) # Add the element to the set + unique_elements.add( + element + ) # Add the element to the set return unique_elements @@ -101,7 +111,9 @@ def get_mendeleev_sorted_formula(formula: str) -> list: parsed_formula = get_parsed_formula(formula) for element, _ in parsed_formula: unique_elements.add(element) - sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) + sorted_unique_elements = sort.sort_by_mendeleev( + unique_elements + ) return sorted_unique_elements @@ -111,17 +123,25 @@ def get_RMX_sorted_formula_from_formulas(unique_formulas): Mendeleev numbers, and returns the sorted elements as R, M, and X. """ # Parse unique elements from the given set of formulas - unique_elements = get_unique_elements_from_formulas(unique_formulas) + unique_elements = get_unique_elements_from_formulas( + unique_formulas + ) # Sort these elements by their Mendeleev numbers - sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) + sorted_unique_elements = sort.sort_by_mendeleev( + unique_elements + ) # Ensure that there are at least three elements to unpack if len(sorted_unique_elements) < 3: - raise ValueError("Not enough elements to form R, M, X.") + raise ValueError( + "Not enough elements to form R, M, X." + ) # Unpack the first three elements as R, M, X - R_element, M_element, X_element = sorted_unique_elements[:3] + R_element, M_element, X_element = ( + sorted_unique_elements[:3] + ) return R_element, M_element, X_element @@ -139,7 +159,9 @@ def generate_ordered_bond_labels_from_RMX( ] -def count_formula_with_tags_in_ternary(formula_tag_tuples, R, M, X): +def count_formula_with_tags_in_ternary( + formula_tag_tuples, R, M, X +): """ Count RM_ht, RM_lt, RX_ht, RX_lt, MX_lt, MX_ht combinations, and other combinations with unspecified suffixes, @@ -215,9 +237,9 @@ def get_composition_from_binary_ternary( for element, count in matches: if count == "": - parts_dict[ - element - ] = 1 # Default to 1 if no number is given after an element + parts_dict[element] = ( + 1 # Default to 1 if no number is given after an element + ) else: parts_dict[element] = float( count @@ -226,11 +248,16 @@ def get_composition_from_binary_ternary( total = sum(parts_dict.values()) if total > 0: normalized_parts = [ - round(parts_dict[el] / total, 3) for el in elements + round(parts_dict[el] / total, 3) + for el in elements ] # Normalize and round to 3 decimal places else: normalized_parts = [0] * len( elements ) # If total is 0, return a list of zeros - return (normalized_parts[0], normalized_parts[1], normalized_parts[2]) + return ( + normalized_parts[0], + normalized_parts[1], + normalized_parts[2], + ) diff --git a/util/prompt.py b/util/prompt.py index 0e78570..d9ccf0c 100644 --- a/util/prompt.py +++ b/util/prompt.py @@ -34,12 +34,16 @@ def get_folder_indices(dir_names_with_cif): ) try: folder_indices = list( - set(int(number) for number in folder_numbers_str.split()) + set( + int(number) + for number in folder_numbers_str.split() + ) ) # Check if all entered indices are valid if not all( - 1 <= idx <= len(dir_names_with_cif) for idx in folder_indices + 1 <= idx <= len(dir_names_with_cif) + for idx in folder_indices ): raise ValueError( "One or more numbers are out of the valid range." @@ -47,7 +51,8 @@ def get_folder_indices(dir_names_with_cif): # Map the indices to directory names selected_dirs = { - idx: dir_names_with_cif[idx - 1] for idx in folder_indices + idx: dir_names_with_cif[idx - 1] + for idx in folder_indices } return selected_dirs @@ -60,15 +65,26 @@ def get_folder_indices(dir_names_with_cif): def get_user_input_folder_processing(dir_names, file_type): click.echo(f"\nFolders with {file_type} files:") for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = folder.get_cif_file_count_from_directory(dir_name) - click.echo(f"{idx}. {dir_name}, {num_of_cif_files} files") + num_of_cif_files = ( + folder.get_cif_file_count_from_directory( + dir_name + ) + ) + click.echo( + f"{idx}. {dir_name}, {num_of_cif_files} files" + ) - click.echo("\nWould you like to process each folder above sequentially?") - is_sequentially_processed = click.confirm("(Default: Y)", default=True) + click.echo( + "\nWould you like to process each folder above sequentially?" + ) + is_sequentially_processed = click.confirm( + "(Default: Y)", default=True + ) if is_sequentially_processed: selected_dirs = { - idx: name for idx, name in enumerate(dir_names, start=1) + idx: name + for idx, name in enumerate(dir_names, start=1) } else: selected_dirs = get_folder_indices(dir_names) @@ -77,7 +93,9 @@ def get_user_input_folder_processing(dir_names, file_type): if len(selected_dirs) == len(dir_names): click.echo("> Good! Let's process all the folders.") else: - click.echo("> Good! You've chosen the following folders:") + click.echo( + "> Good! You've chosen the following folders:" + ) for idx, dir_name in selected_dirs.items(): click.echo(f"{idx}. {dir_name}") @@ -87,12 +105,17 @@ def get_user_input_folder_processing(dir_names, file_type): def echo_folder_progress(idx, dir_name, num_selected_dirs): echo("\n") echo("=" * 50) # Top line of '=' characters - echo(f"Processing {dir_name} ({idx} out of {num_selected_dirs})") + echo( + f"Processing {dir_name} ({idx} out of {num_selected_dirs})" + ) echo("=" * 50) # Bottom line of '=' characters def print_progress_finished( - filename_with_ext, num_of_atoms, elapsed_time, is_finished + filename_with_ext, + num_of_atoms, + elapsed_time, + is_finished, ): if is_finished: echo( @@ -132,7 +155,10 @@ def prompt_system_analysis_intro(): def log_conneted_points(all_labels_connections): - for label, connections in all_labels_connections.items(): + for ( + label, + connections, + ) in all_labels_connections.items(): print(f"\nAtom site {label}:") for ( label, diff --git a/util/sort.py b/util/sort.py index 11f86ea..0b734e5 100644 --- a/util/sort.py +++ b/util/sort.py @@ -7,7 +7,10 @@ def sort_by_mendeleev(formula): ) sorted_formula = sorted( - formula, key=lambda x: mendeleev_numbers.get(x, float("inf")) + formula, + key=lambda x: mendeleev_numbers.get( + x, float("inf") + ), ) return list(sorted_formula) diff --git a/util/string_parser.py b/util/string_parser.py index 8455706..724f2a4 100755 --- a/util/string_parser.py +++ b/util/string_parser.py @@ -11,7 +11,9 @@ def remove_string_braket(value_string): def parse_formulas_with_underscore(formula_set): # Filter formulas containing an underscore - filtered_formulas = [formula for formula in formula_set if "_" in formula] + filtered_formulas = [ + formula for formula in formula_set if "_" in formula + ] # Parse the filtered formulas to separate the base formula and the suffix parsed_formulas = [] diff --git a/util/unit.py b/util/unit.py index 9004095..22e30dc 100755 --- a/util/unit.py +++ b/util/unit.py @@ -5,7 +5,9 @@ def get_radians_from_degrees(angles): """ Converts angles from degrees to radians and round to 5 decimal places. """ - radians = [round(np.radians(angle), 5) for angle in angles] + radians = [ + round(np.radians(angle), 5) for angle in angles + ] return radians @@ -20,6 +22,7 @@ def rounded_distance(distance, precision=2): def round_dict_values(dict, precision=3): rounded_dict = { - k: round(v, 3) if isinstance(v, float) else v for k, v in dict.items() + k: round(v, 3) if isinstance(v, float) else v + for k, v in dict.items() } return rounded_dict From 1cc36f9414f5ec5c8a6dadb60026f8c424e21678 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 19 Jun 2024 12:18:42 -0400 Subject: [PATCH 15/35] Implement cifkit for site and element pair --- 20240610_CN_12_14/1120297.cif | 303 ++++++------ 20240610_CN_12_14/1124275_CN12.cif | 293 ++++++------ 20240610_CN_12_14/1941929_1.cif | 448 +++++++++--------- 20240610_CN_12_14/1941929_CN14.cif | 448 +++++++++--------- 20240610_CN_12_14/1965503_CN12_anti.cif | 378 +++++---------- 20240610_CN_12_14/301467_CN12_distorted.cif | 272 +++++------ 20240610_CN_12_14/528296_CN12_not_easy.cif | 313 ++++++------ 20240610_CN_12_14/backup/1120297.cif | 303 ++++++------ 20240610_CN_12_14/backup/1124275.cif | 293 ++++++------ 20240610_CN_12_14/backup/1941929.cif | 448 +++++++++--------- 20240610_CN_12_14/backup/1941929_1.cif | 448 +++++++++--------- 20240610_CN_12_14/backup/1965503.cif | 378 +++++---------- .../1644635.cif | 0 .../1644636.cif | 0 .../1955204.cif | 0 .../250361.cif | 0 CN_connections_20240616_cifkit_test.xlsx | Bin 11868 -> 0 bytes coordination/angle.py | 24 +- coordination/polyhedron.py | 250 +++------- coordination/structure.py | 20 +- coordination/unary.py | 19 +- data/~$element_Mendeleev_numbers.xlsx | Bin 0 -> 165 bytes element_values.xlsx | Bin 5680 -> 0 bytes filter/occupancy.py | 92 +--- main.py | 6 +- plot-histogram.py | 51 +- postprocess/bond.py | 135 ++---- postprocess/bond_missing.py | 23 +- postprocess/environment/environment_output.py | 56 +-- postprocess/excel.py | 34 +- postprocess/histogram.py | 67 +-- postprocess/pair_order.py | 11 +- postprocess/system/figure/binary.py | 4 +- postprocess/system/figure/hexagon.py | 68 +-- postprocess/system/figure/ternary.py | 42 +- postprocess/system/system_color.py | 65 +-- postprocess/system/system_excel.py | 86 +--- postprocess/system/system_figure.py | 291 +++++------- postprocess/system/system_handler.py | 18 +- postprocess/system/system_util.py | 184 ++----- postprocess/writer.py | 42 +- preprocess/cif_editor.py | 98 +--- preprocess/cif_parser.py | 62 +-- preprocess/cif_parser_handler.py | 16 +- preprocess/format.py | 102 +--- preprocess/supercell.py | 74 +-- preprocess/supercell_handler.py | 8 +- rad_value.py | 67 --- requirements.txt | 4 +- run/coordination.py | 208 ++++---- run/site.py | 130 ++--- run/system_analysis.py | 58 +-- site_element_pair_data.json | 45 ++ site_site_pair_data.json | 51 ++ test-CN-output.py | 109 ----- test-cifkit-integration.py | 123 +++++ test-coordination.py | 31 -- test-polyhedron.py | 16 +- test-unary-rad.py | 55 --- tests/conftest.py | 52 +- tests/coordination/test_coordination.py | 24 - tests/coordination/test_optimize.py | 13 - .../1644635.cif | 362 ++++++-------- .../1644636.cif | 156 ++++++ .../1955204.cif | 0 .../250361.cif | 0 .../1300872_bi.cif | 0 .../1955204.cif | 0 .../250361.cif | 0 .../1300872_bi.cif | 0 .../1955204.cif | 140 ++++++ .../1956508.cif | 0 .../250361.cif | 303 ++++++++++++ .../451623_bi.cif | 0 .../1300872_bi.cif | 129 +++++ .../1956508.cif | 125 +++++ .../250361.cif | 303 ++++++++++++ .../451623_bi.cif | 146 ++++++ .../data/20240612_ternary_only/1803318.cif | 0 .../data/20240612_ternary_only/1803512.cif | 0 .../data/binary_double_type/updated.json | 0 .../binary_single_type.json | 0 .../binary_ternary_combined_type/updated.json | 0 .../data/ternary_type/ternary.json | 0 tests/filter/test_occupancy.py | 82 ++-- tests/postprocess/test_pair_order.py | 48 +- tests/preprocess/test_cif_parser.py | 12 +- tests/system/test_system.py | 35 -- tests/system/test_system_util.py | 20 +- tests/test_full.py | 47 ++ tests/test_main.py | 78 --- util/data.py | 4 +- util/folder.py | 107 ++--- util/formula_parser.py | 65 +-- util/prompt.py | 40 +- util/sort.py | 4 +- util/string_parser.py | 4 +- util/unit.py | 7 +- 98 files changed, 4527 insertions(+), 4949 deletions(-) rename {tests/system/data/20240611_binary_2_unique_elements => 20240611_binary_2_unique_elements}/1644635.cif (100%) rename {tests/system/data/20240611_binary_2_unique_elements => 20240611_binary_2_unique_elements}/1644636.cif (100%) rename {tests/system/data/20240611_binary_2_unique_elements => 20240611_binary_2_unique_elements}/1955204.cif (100%) rename {tests/system/data/20240611_binary_2_unique_elements => 20240611_binary_2_unique_elements}/250361.cif (100%) delete mode 100644 CN_connections_20240616_cifkit_test.xlsx create mode 100644 data/~$element_Mendeleev_numbers.xlsx delete mode 100644 element_values.xlsx delete mode 100644 rad_value.py create mode 100644 site_element_pair_data.json create mode 100644 site_site_pair_data.json delete mode 100644 test-CN-output.py create mode 100644 test-cifkit-integration.py delete mode 100644 test-coordination.py delete mode 100644 test-unary-rad.py delete mode 100644 tests/coordination/test_coordination.py delete mode 100644 tests/coordination/test_optimize.py rename 20250604_CN_4_methods/backup/457848 (1).cif => tests/data/20240611_binary_2_unique_elements/1644635.cif (57%) create mode 100644 tests/data/20240611_binary_2_unique_elements/1644636.cif rename tests/{system/data/20240611_binary_3_unique_elements => data/20240611_binary_2_unique_elements}/1955204.cif (100%) rename tests/{system/data/20240611_binary_3_unique_elements => data/20240611_binary_2_unique_elements}/250361.cif (100%) rename tests/{system => }/data/20240611_binary_3_unique_elements/1300872_bi.cif (100%) rename tests/{system/data/20240611_ternary_binary_combined => data/20240611_binary_3_unique_elements}/1955204.cif (100%) rename tests/{system/data/20240611_ternary_binary_combined => data/20240611_binary_3_unique_elements}/250361.cif (100%) rename tests/{system => }/data/20240611_ternary_binary_combined/1300872_bi.cif (100%) create mode 100644 tests/data/20240611_ternary_binary_combined/1955204.cif rename tests/{system => }/data/20240611_ternary_binary_combined/1956508.cif (100%) create mode 100644 tests/data/20240611_ternary_binary_combined/250361.cif rename tests/{system => }/data/20240611_ternary_binary_combined/451623_bi.cif (100%) create mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif create mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif create mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/250361.cif create mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif rename tests/{system => }/data/20240612_ternary_only/1803318.cif (100%) rename tests/{system => }/data/20240612_ternary_only/1803512.cif (100%) rename tests/{system => }/data/binary_double_type/updated.json (100%) rename tests/{system => }/data/binary_single_type/binary_single_type.json (100%) rename tests/{system => }/data/binary_ternary_combined_type/updated.json (100%) rename tests/{system => }/data/ternary_type/ternary.json (100%) delete mode 100644 tests/system/test_system.py create mode 100644 tests/test_full.py delete mode 100644 tests/test_main.py diff --git a/20240610_CN_12_14/1120297.cif b/20240610_CN_12_14/1120297.cif index d6271b3..0313313 100644 --- a/20240610_CN_12_14/1120297.cif +++ b/20240610_CN_12_14/1120297.cif @@ -1,157 +1,146 @@ -############################################################################## -# # -# Sm # Sm rt # 1120297 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1120297 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1120297 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Sm -_chemical_formula_sum Sm -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Sm,hR9,166 -_chemical_formula_weight 150.4 - -# Bibliographic data - -_publ_section_title 'Sm-Ru-Ge system at 1070 K' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2004 -_journal_volume 365 -_journal_page_first 168 -_journal_page_last 172 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Morozkin A.V.' -; -Moscow M.V. Lomonosov State University (MSU) -Department of Chemistry -Moscow -Russia -; -'Seropegin Y.D.' -; -Moscow M.V. Lomonosov State University (MSU) -Department of Chemistry -Moscow -Russia -; - -# Standardized crystallographic data - -_cell_length_a 3.611 -_cell_length_b 3.611 -_cell_length_c 26.22 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 296.1 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Sm -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Sm1 Sm 6 c 0 0 0.22222 1 - Sm2 Sm 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.59 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1120297 - +############################################################################## +# # +# Sm # Sm rt # 1120297 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1120297 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1120297 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Sm +_chemical_formula_sum Sm +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Sm,hR9,166 +_chemical_formula_weight 150.4 + +# Bibliographic data + +_publ_section_title 'Sm-Ru-Ge system at 1070 K' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2004 +_journal_volume 365 +_journal_page_first 168 +_journal_page_last 172 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.611 +_cell_length_b 3.611 +_cell_length_c 26.22 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 296.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Sm +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sm1 Sm 6 c 0 0 0.22222 1 + Sm2 Sm 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1120297 + diff --git a/20240610_CN_12_14/1124275_CN12.cif b/20240610_CN_12_14/1124275_CN12.cif index f42937a..3d758bc 100644 --- a/20240610_CN_12_14/1124275_CN12.cif +++ b/20240610_CN_12_14/1124275_CN12.cif @@ -1,159 +1,134 @@ -############################################################################## -# # -# La # La rt # 1124275 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1124275 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1124275 -_database_code_PDF 04-015-5944 - -# Entry summary - -_chemical_formula_structural La -_chemical_formula_sum La -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Nd,hP4,194 -_chemical_formula_weight 138.9 - -# Bibliographic data - -_publ_section_title -'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' -_journal_coden_ASTM IERME5 -_journal_name_full Intermetallics -_journal_year 2008 -_journal_volume 16 -_journal_page_first 168 -_journal_page_last 178 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'De Negri S.' -; -Genoa University (UniGe) -Dipartimento di Chimica e Chimica Industriale -Genoa -Italy -; -'Solokha P.G.' -; -Lviv Ivan Franko National University -Department of Inorganic Chemistry -Lviv -Ukraine -; -'Saccone A.' -; -Genoa University (UniGe) -Dipartimento di Chimica e Chimica Industriale -Genoa -Italy -; -'Pavlyuk V.V.' -; -Lviv Ivan Franko National University -Department of Inorganic Chemistry -Lviv -Ukraine -; - -# Standardized crystallographic data - -_cell_length_a 3.769 -_cell_length_b 3.769 -_cell_length_c 12.08 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 148.6 -_cell_formula_units_Z 4 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - La2 La 2 c 0.333333 0.666667 0.25 1 - La1 La 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.21 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1124275 - +############################################################################## +# # +# La # La rt # 1124275 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1124275 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1124275 +_database_code_PDF 04-015-5944 + +# Entry summary + +_chemical_formula_structural La +_chemical_formula_sum La +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd,hP4,194 +_chemical_formula_weight 138.9 + +# Bibliographic data + +_publ_section_title +'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2008 +_journal_volume 16 +_journal_page_first 168 +_journal_page_last 178 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.769 +_cell_length_b 3.769 +_cell_length_c 12.08 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 148.6 +_cell_formula_units_Z 4 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + La +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + La2 La 2 c 0.333333 0.666667 0.25 1 + La1 La 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 6.21 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1124275 + diff --git a/20240610_CN_12_14/1941929_1.cif b/20240610_CN_12_14/1941929_1.cif index d071ca1..ee6f11b 100644 --- a/20240610_CN_12_14/1941929_1.cif +++ b/20240610_CN_12_14/1941929_1.cif @@ -1,236 +1,212 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Widenmeyer M.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; -'Hansen T.C.' -; -Institut Laue-Langevin (ILL) -Grenoble -France -; -'Meissner E.' -; -Fraunhofer Society -Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) -Erlangen -Germany -; -'Niewa R.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/1941929_CN14.cif b/20240610_CN_12_14/1941929_CN14.cif index d071ca1..ee6f11b 100644 --- a/20240610_CN_12_14/1941929_CN14.cif +++ b/20240610_CN_12_14/1941929_CN14.cif @@ -1,236 +1,212 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Widenmeyer M.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; -'Hansen T.C.' -; -Institut Laue-Langevin (ILL) -Grenoble -France -; -'Meissner E.' -; -Fraunhofer Society -Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) -Erlangen -Germany -; -'Niewa R.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/1965503_CN12_anti.cif b/20240610_CN_12_14/1965503_CN12_anti.cif index 80ceb75..6ec43a0 100644 --- a/20240610_CN_12_14/1965503_CN12_anti.cif +++ b/20240610_CN_12_14/1965503_CN12_anti.cif @@ -1,247 +1,131 @@ -############################################################################## -# # -# Ru # Ru # 1965503 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1965503 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1965503 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Ru -_chemical_formula_sum Ru -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg,hP2,194 -_chemical_formula_weight 101.1 - -# Bibliographic data - -_publ_section_title -'Efficient overall water splitting in acid with anisotropic metal nanosheets' -_journal_coden_ASTM NCAOBW -_journal_name_full 'Nat. Commun.' -_journal_year 2021 -_journal_volume 12 -_journal_page_first 1 -_journal_page_last 9 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Wu D.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Song C.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Hiroi S.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Sakata O.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Ina T.' -; -Japan Synchrotron Radiation Research Institute (JASRI) -Research and Utilization Group -Sayo / Hyogo -Japan -; -'Kawaguchi S.' -; -Japan Synchrotron Radiation Research Institute (JASRI) -Research and Utilization Group -Sayo / Hyogo -Japan -; -'Kubota Y.' -; -Osaka Prefecture University (OPU) -Department of Physical Science -Sakai / Osaka -Japan -; -'Kobayashi H.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Kitagawa H.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Kusada K.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Yoshioka S.' -; -Kyushu University -Department of Applied Quantum Physics -Fukuoka / Fukuoka -Japan -; -'Yamamoto T.' -; -Kyushu University -Department of Applied Quantum Physics -Fukuoka / Fukuoka -Japan -; -'Toriyama T.' -; -Kyushu University -Ultramicroscopy Research Center (URC) -Fukuoka / Fukuoka -Japan -; -'Matsumura S.' -; -Kyushu University -Department of Applied Quantum Physics -Fukuoka / Fukuoka -Japan -; -'Chen Y.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Seo O.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Kim J.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; - -# Standardized crystallographic data - -_cell_length_a 2.7037 -_cell_length_b 2.7037 -_cell_length_c 4.2783 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 27.1 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Ru -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ru Ru 2 c 0.333333 0.666667 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.39 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, synchrotron' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1965503 - +############################################################################## +# # +# Ru # Ru # 1965503 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1965503 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1965503 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Ru +_chemical_formula_sum Ru +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg,hP2,194 +_chemical_formula_weight 101.1 + +# Bibliographic data + +_publ_section_title +'Efficient overall water splitting in acid with anisotropic metal nanosheets' +_journal_coden_ASTM NCAOBW +_journal_name_full 'Nat. Commun.' +_journal_year 2021 +_journal_volume 12 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 2.7037 +_cell_length_b 2.7037 +_cell_length_c 4.2783 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 27.1 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Ru +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ru Ru 2 c 0.333333 0.666667 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 12.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, synchrotron' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1965503 + diff --git a/20240610_CN_12_14/301467_CN12_distorted.cif b/20240610_CN_12_14/301467_CN12_distorted.cif index dfd16c8..4b2bde2 100644 --- a/20240610_CN_12_14/301467_CN12_distorted.cif +++ b/20240610_CN_12_14/301467_CN12_distorted.cif @@ -1,145 +1,127 @@ -############################################################################## -# # -# In-Nd-Rh # NdRhIn # 301467 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301467 -_audit_creation_date 2024-06-10 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301467 -_database_code_PDF 04-001-5009 - -# Entry summary - -_chemical_formula_structural 'Nd Rh In' -_chemical_formula_sum 'In Nd Rh' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type ZrNiAl,hP9,189 -_chemical_formula_weight 362.0 - -# Bibliographic data - -_publ_section_title -'On Some Ternary Alloys of the Rare Earths Having the Fe~2~P-Type Structure' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1974 -_journal_volume 410 -_journal_page_first 219 -_journal_page_last 224 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Ferro R.' -; -Genoa University (UniGe) -Istituto di Chimica Generale e Inorganica -Genoa -Italy -; -'Marazza R.' -; -Genoa University (UniGe) -Istituto di Chimica Generale e Inorganica -Genoa -Italy -; -'Rambaldi G.' -; -Genoa University (UniGe) -Istituto di Chimica Generale e Inorganica -Genoa -Italy -; - -# Standardized crystallographic data - -_cell_length_a 7.534 -_cell_length_b 7.534 -_cell_length_c 4.028 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 198 -_cell_formula_units_Z 3 -_space_group_IT_number 189 -_space_group_name_H-M_alt 'P -6 2 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x, -x+y, -z' - 5 '-x, -x+y, z' - 6 '-y, x-y, -z' - 7 '-y, x-y, z' - 8 'x, y, -z' - 9 'x-y, -y, -z' - 10 'x-y, -y, z' - 11 'y, x, -z' - 12 'y, x, z' -loop_ - _atom_type_symbol - In - Nd - Rh -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 g 0.245 0 0.5 1 - Nd Nd 3 f 0.585 0 0 1 - Rh1 Rh 2 d 0.333333 0.666667 0.5 1 - Rh2 Rh 1 a 0 0 0 1 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 301467 - +############################################################################## +# # +# In-Nd-Rh # NdRhIn # 301467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_301467 +_audit_creation_date 2024-06-10 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 301467 +_database_code_PDF 04-001-5009 + +# Entry summary + +_chemical_formula_structural 'Nd Rh In' +_chemical_formula_sum 'In Nd Rh' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type ZrNiAl,hP9,189 +_chemical_formula_weight 362.0 + +# Bibliographic data + +_publ_section_title +'On Some Ternary Alloys of the Rare Earths Having the Fe~2~P-Type Structure' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1974 +_journal_volume 410 +_journal_page_first 219 +_journal_page_last 224 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.534 +_cell_length_b 7.534 +_cell_length_c 4.028 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 198 +_cell_formula_units_Z 3 +_space_group_IT_number 189 +_space_group_name_H-M_alt 'P -6 2 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x, -x+y, -z' + 5 '-x, -x+y, z' + 6 '-y, x-y, -z' + 7 '-y, x-y, z' + 8 'x, y, -z' + 9 'x-y, -y, -z' + 10 'x-y, -y, z' + 11 'y, x, -z' + 12 'y, x, z' +loop_ + _atom_type_symbol + In + Nd + Rh +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 g 0.245 0 0.5 1 + Nd Nd 3 f 0.585 0 0 1 + Rh1 Rh 2 d 0.333333 0.666667 0.5 1 + Rh2 Rh 1 a 0 0 0 1 + + +_exptl_crystal_colour gray +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka, Fe Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 301467 + diff --git a/20240610_CN_12_14/528296_CN12_not_easy.cif b/20240610_CN_12_14/528296_CN12_not_easy.cif index 53b17b6..6987ddb 100644 --- a/20240610_CN_12_14/528296_CN12_not_easy.cif +++ b/20240610_CN_12_14/528296_CN12_not_easy.cif @@ -1,162 +1,151 @@ -############################################################################## -# # -# Fe-Gd # GdFe3 # 528296 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528296 -_audit_creation_date 2024-06-10 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528296 -_database_code_PDF 04-004-3477 - -# Entry summary - -_chemical_formula_structural 'Gd Fe~3~' -_chemical_formula_sum 'Fe3 Gd' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 324.8 - -# Bibliographic data - -_publ_section_title -'The structures of YNi~3~, YCo~3~, ThFe~3~ and GdFe~3~' -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1965 -_journal_volume 19 -_journal_page_first 1019 -_journal_page_last 1024 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Smith J.F.' -; -Iowa State University of Science and Technology (ISU) -Institute for Atomic Research -Ames -U.S.A. Iowa -; -'Hansen D.A.' -; -Iowa State University of Science and Technology (ISU) -Institute for Atomic Research -Ames -U.S.A. Iowa -; - -# Standardized crystallographic data - -_cell_length_a 5.148 -_cell_length_b 5.148 -_cell_length_c 24.62 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 565.06 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Fe - Gd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe3 Fe 18 h 0.487 0.513 0.082 1 - Gd2 Gd 6 c 0 0 0.142 1 - Fe2 Fe 6 c 0 0 0.334 1 - Fe1 Fe 3 b 0 0 0.5 1 - Gd1 Gd 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.59 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used 58 -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns 58 -_refine_ls_R_factor_gt 0.104 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528296 - +############################################################################## +# # +# Fe-Gd # GdFe3 # 528296 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528296 +_audit_creation_date 2024-06-10 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528296 +_database_code_PDF 04-004-3477 + +# Entry summary + +_chemical_formula_structural 'Gd Fe~3~' +_chemical_formula_sum 'Fe3 Gd' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 324.8 + +# Bibliographic data + +_publ_section_title +'The structures of YNi~3~, YCo~3~, ThFe~3~ and GdFe~3~' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 1019 +_journal_page_last 1024 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.148 +_cell_length_b 5.148 +_cell_length_c 24.62 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 565.06 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Fe + Gd +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe3 Fe 18 h 0.487 0.513 0.082 1 + Gd2 Gd 6 c 0 0 0.142 1 + Fe2 Fe 6 c 0 0 0.334 1 + Fe1 Fe 3 b 0 0 0.5 1 + Gd1 Gd 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used 58 +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns 58 +_refine_ls_R_factor_gt 0.104 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528296 + diff --git a/20240610_CN_12_14/backup/1120297.cif b/20240610_CN_12_14/backup/1120297.cif index d6271b3..0313313 100644 --- a/20240610_CN_12_14/backup/1120297.cif +++ b/20240610_CN_12_14/backup/1120297.cif @@ -1,157 +1,146 @@ -############################################################################## -# # -# Sm # Sm rt # 1120297 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1120297 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1120297 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Sm -_chemical_formula_sum Sm -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Sm,hR9,166 -_chemical_formula_weight 150.4 - -# Bibliographic data - -_publ_section_title 'Sm-Ru-Ge system at 1070 K' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2004 -_journal_volume 365 -_journal_page_first 168 -_journal_page_last 172 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Morozkin A.V.' -; -Moscow M.V. Lomonosov State University (MSU) -Department of Chemistry -Moscow -Russia -; -'Seropegin Y.D.' -; -Moscow M.V. Lomonosov State University (MSU) -Department of Chemistry -Moscow -Russia -; - -# Standardized crystallographic data - -_cell_length_a 3.611 -_cell_length_b 3.611 -_cell_length_c 26.22 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 296.1 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Sm -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Sm1 Sm 6 c 0 0 0.22222 1 - Sm2 Sm 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.59 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1120297 - +############################################################################## +# # +# Sm # Sm rt # 1120297 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1120297 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1120297 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Sm +_chemical_formula_sum Sm +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Sm,hR9,166 +_chemical_formula_weight 150.4 + +# Bibliographic data + +_publ_section_title 'Sm-Ru-Ge system at 1070 K' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2004 +_journal_volume 365 +_journal_page_first 168 +_journal_page_last 172 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.611 +_cell_length_b 3.611 +_cell_length_c 26.22 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 296.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Sm +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sm1 Sm 6 c 0 0 0.22222 1 + Sm2 Sm 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1120297 + diff --git a/20240610_CN_12_14/backup/1124275.cif b/20240610_CN_12_14/backup/1124275.cif index f42937a..3d758bc 100644 --- a/20240610_CN_12_14/backup/1124275.cif +++ b/20240610_CN_12_14/backup/1124275.cif @@ -1,159 +1,134 @@ -############################################################################## -# # -# La # La rt # 1124275 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1124275 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1124275 -_database_code_PDF 04-015-5944 - -# Entry summary - -_chemical_formula_structural La -_chemical_formula_sum La -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Nd,hP4,194 -_chemical_formula_weight 138.9 - -# Bibliographic data - -_publ_section_title -'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' -_journal_coden_ASTM IERME5 -_journal_name_full Intermetallics -_journal_year 2008 -_journal_volume 16 -_journal_page_first 168 -_journal_page_last 178 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'De Negri S.' -; -Genoa University (UniGe) -Dipartimento di Chimica e Chimica Industriale -Genoa -Italy -; -'Solokha P.G.' -; -Lviv Ivan Franko National University -Department of Inorganic Chemistry -Lviv -Ukraine -; -'Saccone A.' -; -Genoa University (UniGe) -Dipartimento di Chimica e Chimica Industriale -Genoa -Italy -; -'Pavlyuk V.V.' -; -Lviv Ivan Franko National University -Department of Inorganic Chemistry -Lviv -Ukraine -; - -# Standardized crystallographic data - -_cell_length_a 3.769 -_cell_length_b 3.769 -_cell_length_c 12.08 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 148.6 -_cell_formula_units_Z 4 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - La2 La 2 c 0.333333 0.666667 0.25 1 - La1 La 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.21 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1124275 - +############################################################################## +# # +# La # La rt # 1124275 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1124275 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1124275 +_database_code_PDF 04-015-5944 + +# Entry summary + +_chemical_formula_structural La +_chemical_formula_sum La +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd,hP4,194 +_chemical_formula_weight 138.9 + +# Bibliographic data + +_publ_section_title +'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2008 +_journal_volume 16 +_journal_page_first 168 +_journal_page_last 178 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.769 +_cell_length_b 3.769 +_cell_length_c 12.08 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 148.6 +_cell_formula_units_Z 4 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + La +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + La2 La 2 c 0.333333 0.666667 0.25 1 + La1 La 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 6.21 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1124275 + diff --git a/20240610_CN_12_14/backup/1941929.cif b/20240610_CN_12_14/backup/1941929.cif index d071ca1..ee6f11b 100644 --- a/20240610_CN_12_14/backup/1941929.cif +++ b/20240610_CN_12_14/backup/1941929.cif @@ -1,236 +1,212 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Widenmeyer M.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; -'Hansen T.C.' -; -Institut Laue-Langevin (ILL) -Grenoble -France -; -'Meissner E.' -; -Fraunhofer Society -Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) -Erlangen -Germany -; -'Niewa R.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/backup/1941929_1.cif b/20240610_CN_12_14/backup/1941929_1.cif index d071ca1..ee6f11b 100644 --- a/20240610_CN_12_14/backup/1941929_1.cif +++ b/20240610_CN_12_14/backup/1941929_1.cif @@ -1,236 +1,212 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Widenmeyer M.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; -'Hansen T.C.' -; -Institut Laue-Langevin (ILL) -Grenoble -France -; -'Meissner E.' -; -Fraunhofer Society -Fraunhofer-Institute for Integrated Systems and Device Technology (IISB) -Erlangen -Germany -; -'Niewa R.' -; -Stuttgart University -Institut fur Anorganische Chemie -Stuttgart -Germany -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - +############################################################################## +# # +# Fe # Fe rt # 1941929 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1941929 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1941929 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Fe +_chemical_formula_sum Fe +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type W,cI2,229 +_chemical_formula_weight 55.8 + +# Bibliographic data + +_publ_section_title +; +Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis +; +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 2014 +_journal_volume 640 +_journal_page_first 1265 +_journal_page_last 1274 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 2.8914 +_cell_length_b 2.8914 +_cell_length_c 2.8914 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 24.2 +_cell_formula_units_Z 2 +_space_group_IT_number 229 +_space_group_name_H-M_alt 'I m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' + 49 '1/2+x, 1/2+y, 1/2+z' + 50 '1/2-x, 1/2-y, 1/2-z' + 51 '1/2-x, 1/2-y, 1/2+z' + 52 '1/2-x, 1/2-z, 1/2-y' + 53 '1/2-x, 1/2-z, 1/2+y' + 54 '1/2-x, 1/2+y, 1/2-z' + 55 '1/2-x, 1/2+y, 1/2+z' + 56 '1/2-x, 1/2+z, 1/2-y' + 57 '1/2-x, 1/2+z, 1/2+y' + 58 '1/2-y, 1/2-x, 1/2-z' + 59 '1/2-y, 1/2-x, 1/2+z' + 60 '1/2-y, 1/2-z, 1/2-x' + 61 '1/2-y, 1/2-z, 1/2+x' + 62 '1/2-y, 1/2+x, 1/2-z' + 63 '1/2-y, 1/2+x, 1/2+z' + 64 '1/2-y, 1/2+z, 1/2-x' + 65 '1/2-y, 1/2+z, 1/2+x' + 66 '1/2-z, 1/2-x, 1/2-y' + 67 '1/2-z, 1/2-x, 1/2+y' + 68 '1/2-z, 1/2-y, 1/2-x' + 69 '1/2-z, 1/2-y, 1/2+x' + 70 '1/2-z, 1/2+x, 1/2-y' + 71 '1/2-z, 1/2+x, 1/2+y' + 72 '1/2-z, 1/2+y, 1/2-x' + 73 '1/2-z, 1/2+y, 1/2+x' + 74 '1/2+x, 1/2-y, 1/2-z' + 75 '1/2+x, 1/2-y, 1/2+z' + 76 '1/2+x, 1/2-z, 1/2-y' + 77 '1/2+x, 1/2-z, 1/2+y' + 78 '1/2+x, 1/2+y, 1/2-z' + 79 '1/2+x, 1/2+z, 1/2-y' + 80 '1/2+x, 1/2+z, 1/2+y' + 81 '1/2+y, 1/2-x, 1/2-z' + 82 '1/2+y, 1/2-x, 1/2+z' + 83 '1/2+y, 1/2-z, 1/2-x' + 84 '1/2+y, 1/2-z, 1/2+x' + 85 '1/2+y, 1/2+x, 1/2-z' + 86 '1/2+y, 1/2+x, 1/2+z' + 87 '1/2+y, 1/2+z, 1/2-x' + 88 '1/2+y, 1/2+z, 1/2+x' + 89 '1/2+z, 1/2-x, 1/2-y' + 90 '1/2+z, 1/2-x, 1/2+y' + 91 '1/2+z, 1/2-y, 1/2-x' + 92 '1/2+z, 1/2-y, 1/2+x' + 93 '1/2+z, 1/2+x, 1/2-y' + 94 '1/2+z, 1/2+x, 1/2+y' + 95 '1/2+z, 1/2+y, 1/2-x' + 96 '1/2+z, 1/2+y, 1/2+x' +loop_ + _atom_type_symbol + Fe +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Fe Fe 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.67 +_cell_measurement_temperature 872 +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.86802 +_pd_proc_wavelength 1.86802 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 872 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +'France, Grenoble, Institut Laue-Langevin ILL, D20' +_diffrn_radiation_type neutrons +_diffrn_radiation_wavelength 1.86802 +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1941929 + diff --git a/20240610_CN_12_14/backup/1965503.cif b/20240610_CN_12_14/backup/1965503.cif index 80ceb75..6ec43a0 100644 --- a/20240610_CN_12_14/backup/1965503.cif +++ b/20240610_CN_12_14/backup/1965503.cif @@ -1,247 +1,131 @@ -############################################################################## -# # -# Ru # Ru # 1965503 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1965503 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1965503 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Ru -_chemical_formula_sum Ru -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg,hP2,194 -_chemical_formula_weight 101.1 - -# Bibliographic data - -_publ_section_title -'Efficient overall water splitting in acid with anisotropic metal nanosheets' -_journal_coden_ASTM NCAOBW -_journal_name_full 'Nat. Commun.' -_journal_year 2021 -_journal_volume 12 -_journal_page_first 1 -_journal_page_last 9 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Wu D.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Song C.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Hiroi S.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Sakata O.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Ina T.' -; -Japan Synchrotron Radiation Research Institute (JASRI) -Research and Utilization Group -Sayo / Hyogo -Japan -; -'Kawaguchi S.' -; -Japan Synchrotron Radiation Research Institute (JASRI) -Research and Utilization Group -Sayo / Hyogo -Japan -; -'Kubota Y.' -; -Osaka Prefecture University (OPU) -Department of Physical Science -Sakai / Osaka -Japan -; -'Kobayashi H.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Kitagawa H.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Kusada K.' -; -Kyoto University -Graduate School of Science -Kyoto / Kyoto -Japan -; -'Yoshioka S.' -; -Kyushu University -Department of Applied Quantum Physics -Fukuoka / Fukuoka -Japan -; -'Yamamoto T.' -; -Kyushu University -Department of Applied Quantum Physics -Fukuoka / Fukuoka -Japan -; -'Toriyama T.' -; -Kyushu University -Ultramicroscopy Research Center (URC) -Fukuoka / Fukuoka -Japan -; -'Matsumura S.' -; -Kyushu University -Department of Applied Quantum Physics -Fukuoka / Fukuoka -Japan -; -'Chen Y.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Seo O.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; -'Kim J.' -; -National Institute for Materials Science (NIMS) -Synchrotron X-ray Station at SPring-8 -Sayo / Hyogo -Japan -; - -# Standardized crystallographic data - -_cell_length_a 2.7037 -_cell_length_b 2.7037 -_cell_length_c 4.2783 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 27.1 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Ru -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ru Ru 2 c 0.333333 0.666667 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.39 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, synchrotron' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1965503 - +############################################################################## +# # +# Ru # Ru # 1965503 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1965503 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1965503 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Ru +_chemical_formula_sum Ru +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg,hP2,194 +_chemical_formula_weight 101.1 + +# Bibliographic data + +_publ_section_title +'Efficient overall water splitting in acid with anisotropic metal nanosheets' +_journal_coden_ASTM NCAOBW +_journal_name_full 'Nat. Commun.' +_journal_year 2021 +_journal_volume 12 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 2.7037 +_cell_length_b 2.7037 +_cell_length_c 4.2783 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 27.1 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Ru +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ru Ru 2 c 0.333333 0.666667 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 12.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, synchrotron' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1965503 + diff --git a/tests/system/data/20240611_binary_2_unique_elements/1644635.cif b/20240611_binary_2_unique_elements/1644635.cif similarity index 100% rename from tests/system/data/20240611_binary_2_unique_elements/1644635.cif rename to 20240611_binary_2_unique_elements/1644635.cif diff --git a/tests/system/data/20240611_binary_2_unique_elements/1644636.cif b/20240611_binary_2_unique_elements/1644636.cif similarity index 100% rename from tests/system/data/20240611_binary_2_unique_elements/1644636.cif rename to 20240611_binary_2_unique_elements/1644636.cif diff --git a/tests/system/data/20240611_binary_2_unique_elements/1955204.cif b/20240611_binary_2_unique_elements/1955204.cif similarity index 100% rename from tests/system/data/20240611_binary_2_unique_elements/1955204.cif rename to 20240611_binary_2_unique_elements/1955204.cif diff --git a/tests/system/data/20240611_binary_2_unique_elements/250361.cif b/20240611_binary_2_unique_elements/250361.cif similarity index 100% rename from tests/system/data/20240611_binary_2_unique_elements/250361.cif rename to 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zoCk(qUxfIs?~zD9LwUkZz9UN!8XR8tvpOI1I!4)tk|a6^vE#OC zBEk$RAd8(=!5|zrer96w2FwwL0uq=@voD9k>$OyL#3H^h&{N)@Fhc2c4}@;xZqJT~ zoL>x?SQ;$PQ(CuuV69*J>^bBdd(Ac+Iphv{%`9%R|W+pp&?~^`y^#O zQ$j!_Li+Eus_;er{pSx~_5Z(e^}hA}Leal$0RVr5_Wy1DKV_r$&F@!I{xM&H5C0$P zD(^eEUrFE$0Uwlx3I%WtxI-^+b; z_>UKaL;Bxd{$R!XruUEGKc*dw|2mZK8{R+G{uq`p{WJ6bIpppe-%q`NjGwUlHvTV( k_`aX}$?K0FMb`hA%AP5q!1EjcfD8Z6fFH=kY= 0 -def count_atoms_inside_polyhedron( - vertices, atom_positions, split_count=1 -): +def count_atoms_inside_polyhedron(vertices, atom_positions, split_count=1): """ Counts how many atoms are inside the convex polyhedron defined by vertices. """ diff --git a/coordination/structure.py b/coordination/structure.py index a4bbe4b..44a3ba0 100644 --- a/coordination/structure.py +++ b/coordination/structure.py @@ -23,12 +23,8 @@ def get_ring_count_above_below_central_atom_z( large_angle_first_idx, large_angle_second_idx, ) = near_180_degrees_atom_indices[label][0] - large_angle_first_idx_z = conn_data[ - large_angle_first_idx - ][3][2] - large_angle_second_idx_z = conn_data[ - large_angle_second_idx - ][3][2] + large_angle_first_idx_z = conn_data[large_angle_first_idx][3][2] + large_angle_second_idx_z = conn_data[large_angle_second_idx][3][2] # Determine the more positive and more negative z values large_angle_higher_z_value = max( @@ -43,17 +39,9 @@ def get_ring_count_above_below_central_atom_z( # Count atoms based on their z coordinates relative to the central atom for conn in conn_data: z = conn[3][2] - if ( - central_atom_z - < z - < large_angle_higher_z_value - ): + if central_atom_z < z < large_angle_higher_z_value: central_z_to_top_atom_count += 1 - elif ( - large_angle_lower_z_value - < z - < central_atom_z - ): + elif large_angle_lower_z_value < z < central_atom_z: central_z_to_bottom_atom_count += 1 # Store counts in dictionary diff --git a/coordination/unary.py b/coordination/unary.py index 54d8059..37dc9f4 100644 --- a/coordination/unary.py +++ b/coordination/unary.py @@ -20,10 +20,8 @@ def compute_average_radius_by_shortest_dist( element_shortest_dists = [] for connected_points in connected_points_group: # Compute the shortest distance for the file - shortest_dist = ( - cn_unary.compute_shortest_distance_for_unary( - connected_points - ) + shortest_dist = cn_unary.compute_shortest_distance_for_unary( + connected_points ) element_shortest_dists.append(shortest_dist) @@ -67,10 +65,7 @@ def get_coordination_number_by_dist_min( ) # Calculate the gap and update if this gap is the largest seen if previous_norm_dist is not None: - gap = abs( - norm_dist_by_shortest_dist - - previous_norm_dist - ) + gap = abs(norm_dist_by_shortest_dist - previous_norm_dist) if gap > largest_gap: largest_gap = gap largest_gap_index = i @@ -98,14 +93,10 @@ def find_avg_radius_from_avg_dist_from_central_atom( for connection_data in connected_points[first_key][ :coordination_number ]: - all_dist_avg_per_file += float( - connection_data[1] - ) + all_dist_avg_per_file += float(connection_data[1]) avg_dists_from_central_atom.append( all_dist_avg_per_file / coordination_number ) - avg_radius = round( - np.mean(avg_dists_from_central_atom) / 2, 3 - ) + avg_radius = round(np.mean(avg_dists_from_central_atom) / 2, 3) return avg_radius diff --git a/data/~$element_Mendeleev_numbers.xlsx b/data/~$element_Mendeleev_numbers.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..28c6e6be2c48516e32b2ec4ef2e8e9ab4b4dd94a GIT binary patch literal 165 acmZQ6Nh~f=AQ`YQlrSVR6az^GIzRwo!Vm!f literal 0 HcmV?d00001 diff --git a/element_values.xlsx b/element_values.xlsx deleted file mode 100644 index 2c63d2e7a12563ffde17c799faf0e28ba35efbb8..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5680 zcmZ`-1ymIM*IrUsKv-D9C6$&A32BgSMY<#eB&9UO*U%vl0b7tnuoO$ldz2~|2ckiR6iiHgZ004M^Gq(}_w&2d(MD$%R`XE6c zR?e1MuFfuQJkMNQxV;@6)MNUAn0$otuk!~Mp1)d>{SjECI+FaWBJp8J4Z9=s{KONR zz9HRDMENVTc1H(ACEG$sqocxi1V)eVqeUBomqi^~2NIKf^FdJ+5aK*~I;{3w$H~AD zK0=X!Wv^#rA5EgZ{K(=8*|qY>RSWH`uywc4l+<-~W0TI8bhjsfwl+ z3ttHW1BSeKwEpG5*7&N%7W&8gF#rJ2KOL}icD4TPL4G_^qn(#9)Xe%vlgC(_w025A z32R*3JM3i&<^_sUJ6K22{A^-MDHhVP`}F!^S{I5k_QEieUFVDIL{J%zDU@B_pC$9T zO>#_^`Bwhk4A`k*37l^;6{L6m!4vPP0XOn4J4^}5HgM@MprHb@$-gEXWa5RC%Y<>s zo8!D8P^B`ysC}mL+%?>@;JlgV+;@3Yfp8%^+q7`aZC2rNX_p!hR(HFoh`_b6hdxZ9 zH8xjd@QV9`K^}fa44vMzs88`EaeB9!uC+&EYJbMO|WV{`C+-dyCZck4C!CU@vJmWVK};Ike=-;8(%y zhOMShGiC7wpQ4{=j-B`~Zl&910HcjG$Lzi4$6_M7N{79Pn)fxs+RGxkiih2|>{wVY z%k1+uDQsmGRaG9F7OKl0G#&Huv?A2NjytJO6W5wXRopbQZ_jMYhu%=ICSjqIx-6e>QS znSbc#8E{KO+=gB^rQBp_Xf-R!m9b$SrSFf@RCHpT{McG~Z!$@NNj|%Wt9}(EQmstH zPbP(z8T#&p77b<|K3_^s=xJ3~322GTzqT2#XE8ebq}Vx4LN7;Oc?Nn)q5xUWaQp5y z;_&NMzQPFVY2zF$Ri7Lqm1Plo+ z9QiX>8Dr9WNjyyFD)F&)m5hb%EQ1>Y5TpW}+9S+%RNVIp=Pcs^kS3m*7So2hQsFMt zu3?W3&J>eY+6Ll~m9)4c1aYmV2&#Gc5o&Ho+BM>>FFerJDC~4laJs9utWg`AI zD8W=1{qC2@I8X~+sEA71PVP&6?8_|Ec4g#7aR2j5L_p}cfCFdDiQ-pEl~rPvLa9xD z!CSC21N5F+MD{7s?AGl|Tgj~bo%3lX zC_K%8i;*HuHK<7mE_4acpV!;+-P+Z zp5rdbIdmp&wq7+zARt%ks`{fQskxd(MCGVrz(s?upHR$3Jb|{x>jUkBUnmpLRmObY zC#iA>h-@>KV}0h_Ly@d^@pZtl$8pZ>XPcegkY&+n>^lEwaI+QSRD%6@ICigkPOIGGwA8x&YYhxZfernEV z)P=b-E zrNew!Hp4;?GP|rZ*Z^r}F;{K(b;{&oy`DAwDp5r#p>PO$zeHCV=9cb@Xp=9w)}Np| z<6jhYnSHo`W%`|rQ!Xz6>Hqd^AgI`)xgM^0#+)Hm<+mTikbW^Sn}?cTB7F6=*f8IU z10lJ+hu4RTYxJhDVI8t5!DF1;o- z`<2KRMI=ZQk7LUBzD5YPssR+AyZT8~-qsQGZ6~q?ukruW_r0Zm1Q@l%0Gs(TCU2xVydALz*!BZ z$!_+?Q3lP-G_*JjCrl(@XG2pc$1k^IAOGmQR-Z=|FBKhcs#BpFU=Dp(Dw$UHDz`t` zt2lBu6qZYQe4dLu8zU1->vQ1zJb81HLv8p%#C*bXr3H#E`3Ah=pU zz_Vg}8$o5Mg$K$``B%RD!m4Gm_CaYvY5?jr-_dvN zkJ;^=I|1a6Z! 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""" # Get a list of unique pairs from atomic labels - label_list = cif_parser.get_atom_label_list( - cif_loop_values - ) - all_possible_label_pairs = list( - product(label_list, repeat=2) - ) + label_list = cif_parser.get_atom_label_list(cif_loop_values) + all_possible_label_pairs = list(product(label_list, repeat=2)) # Step 1: Sort each pair to standardize order - sorted_pairs = pair_order.sort_tuple_in_list( - all_possible_label_pairs - ) + sorted_pairs = pair_order.sort_tuple_in_list(all_possible_label_pairs) # Step 2: Get only the unique pairs unique_sorted_pairs = list(set(sorted_pairs)) @@ -101,18 +86,14 @@ def get_all_possible_ordered_label_pairs(cif_loop_values): # Get atom site mixing label for all pairs possible -def get_atom_site_mixing_dict( - atom_site_mixing_file_info, cif_loop_values -): +def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): """ Gets atomic site mixing dictionary for all possible label pairs using cif loop values. """ atom_site_pair_dict = {} - unique_ordered_label_pairs = ( - get_all_possible_ordered_label_pairs( - cif_loop_values - ) + unique_ordered_label_pairs = get_all_possible_ordered_label_pairs( + cif_loop_values ) # Step 1. Check full occupacny at the file level @@ -121,36 +102,23 @@ def get_atom_site_mixing_dict( atom_site_pair_dict[pair] = "4" # Get label dict info and site occupancy sum - cif_loop_value_dict = ( - cif_parser.get_cif_loop_value_dict(cif_loop_values) - ) + cif_loop_value_dict = cif_parser.get_cif_loop_value_dict(cif_loop_values) occupancy_sum = get_coord_occupancy_sum(cif_loop_values) # Step 2. If not, loop through every ordered label pair per file if atom_site_mixing_file_info != "4": for pair in unique_ordered_label_pairs: # Step 1: For the given pair, get the coordinate and occupany info - first_label_coord = cif_loop_value_dict[ - pair[0] - ]["coordinates"] - second_label_coord = cif_loop_value_dict[ - pair[1] - ]["coordinates"] - - first_label_occ = cif_loop_value_dict[pair[0]][ - "occupancy" - ] - second_label_occ = cif_loop_value_dict[pair[1]][ - "occupancy" - ] + first_label_coord = cif_loop_value_dict[pair[0]]["coordinates"] + second_label_coord = cif_loop_value_dict[pair[1]]["coordinates"] + + first_label_occ = cif_loop_value_dict[pair[0]]["occupancy"] + second_label_occ = cif_loop_value_dict[pair[1]]["occupancy"] # Step 3. Check full occupacny at the pair level # Assign "4" for "full_occupancy" - if ( - first_label_occ == 1 - and second_label_occ == 1 - ): + if first_label_occ == 1 and second_label_occ == 1: atom_site_pair_dict[pair] = "4" continue @@ -178,18 +146,12 @@ def get_atom_site_mixing_dict( is_first_label_atomic_mixed = None is_second_label_atomic_mixed = None - if ( - occupancy_sum[first_label_coord] - - first_label_occ - ) == 0: + if (occupancy_sum[first_label_coord] - first_label_occ) == 0: is_first_label_atomic_mixed = False else: is_first_label_atomic_mixed = True - if ( - occupancy_sum[second_label_coord] - - second_label_occ - ) == 0: + if (occupancy_sum[second_label_coord] - second_label_occ) == 0: is_second_label_atomic_mixed = False else: is_second_label_atomic_mixed = True @@ -200,8 +162,7 @@ def get_atom_site_mixing_dict( # Check 1. One of the labels is deficient # Check 2. Both labels are not atomic mixed if ( - is_first_label_site_deficient - or is_second_label_deficient + is_first_label_site_deficient or is_second_label_deficient ) and ( not is_first_label_atomic_mixed and not is_second_label_atomic_mixed @@ -215,8 +176,7 @@ def get_atom_site_mixing_dict( not is_first_label_site_deficient and not is_second_label_deficient ) and ( - is_first_label_atomic_mixed - or is_second_label_atomic_mixed + is_first_label_atomic_mixed or is_second_label_atomic_mixed ): atom_site_pair_dict[pair] = "2" @@ -224,11 +184,9 @@ def get_atom_site_mixing_dict( # Check 1. At least one label is deficient # Check 2. At least one label mixed if ( - is_first_label_site_deficient - or is_second_label_deficient + is_first_label_site_deficient or is_second_label_deficient ) and ( - is_first_label_atomic_mixed - or is_second_label_atomic_mixed + is_first_label_atomic_mixed or is_second_label_atomic_mixed ): atom_site_pair_dict[pair] = "1" diff --git a/main.py b/main.py index d945e13..c7ee5e4 100644 --- a/main.py +++ b/main.py @@ -25,15 +25,13 @@ def main(): options = { "1": "Compute the shortest distance from each site.", "2": "Conduct system analysis.", - "3": "Compute cooordination environment", + "3": "Conduct coordination analysis.", } for key, value in options.items(): print(f"[{key}] {value}") - choice = input( - f"Enter your choice (1-{len(options)}): " - ) + choice = input(f"Enter your choice (1-{len(options)}): ") if choice == "1": site.run_site_analysis(script_path) diff --git a/plot-histogram.py b/plot-histogram.py index d1e1906..b507b2e 100644 --- a/plot-histogram.py +++ b/plot-histogram.py @@ -15,12 +15,8 @@ def plot_histogram(): click.echo("Starting the histogram plotting process...") # 1. Customize the bin width if needed - echo( - "\nWould you like to customize the histogram width?" - ) - is_custom_design = click.confirm( - "(Default: Y)", default=True - ) + echo("\nWould you like to customize the histogram width?") + is_custom_design = click.confirm("(Default: Y)", default=True) if is_custom_design: min_x = click.prompt( @@ -39,40 +35,28 @@ def plot_histogram(): # 2. Choose folders contianing .json script_path = os.path.dirname(os.path.abspath(__file__)) - dir_names_with_json = folder.get_json_dir_names( - script_path - ) + dir_names_with_json = folder.get_json_dir_names(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_json, ".json" ) num_selected_dirs = len(selected_dirs) if not dir_names_with_json: - click.echo( - "No folders containing .json files were found." - ) + click.echo("No folders containing .json files were found.") return # 3. Plot - for idx, dir_name in enumerate( - selected_dirs.values(), start=1 - ): - dir_path = os.path.join( - script_path, dir_name, "output" - ) - prompt.echo_folder_progress( - idx, dir_name, num_selected_dirs - ) + for idx, dir_name in enumerate(selected_dirs.values(), start=1): + dir_path = os.path.join(script_path, dir_name, "output") + prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) element_pair_dict = None site_pair_dict = None for file_name in os.listdir(dir_path): - if file_name.endswith( - "_element_pairs.json" - ) or file_name.endswith("_site_pairs.json"): - json_file_path = os.path.join( - dir_path, file_name - ) + if file_name.endswith("_element_pairs.json") or file_name.endswith( + "_site_pairs.json" + ): + json_file_path = os.path.join(dir_path, file_name) echo(f"Processing {json_file_path}") with open(json_file_path, "r") as json_file: @@ -83,13 +67,8 @@ def plot_histogram(): site_pair_dict = data # Ensure that both dictionaries are not None before proceeding - histogram_output_dir = os.path.join( - script_path, dir_name - ) - if ( - site_pair_dict is not None - and element_pair_dict is not None - ): + histogram_output_dir = os.path.join(script_path, dir_name) + if site_pair_dict is not None and element_pair_dict is not None: if not is_custom_design: histogram.draw_histograms( site_pair_dict, @@ -99,9 +78,7 @@ def plot_histogram(): if is_custom_design: distances = [min_x, max_x] - bins = histogram.get_bins_from_distances( - bin_width, distances - ) + bins = histogram.get_bins_from_distances(bin_width, distances) histogram.plot_histograms( site_pair_dict, diff --git a/postprocess/bond.py b/postprocess/bond.py index 33f00b3..0f1e986 100644 --- a/postprocess/bond.py +++ b/postprocess/bond.py @@ -58,34 +58,13 @@ def get_atom_site_labeled_dict( if dist < 0.1: continue - if ( - dist - < atom_site_dict[current_site_label][ - "min_dist" - ] - ): - atom_site_dict[current_site_label][ - "min_dist" - ] = dist - atom_site_dict[current_site_label][ - "pairs" - ] = [label_2] - elif ( - dist - == atom_site_dict[current_site_label][ - "min_dist" - ] - ): + if dist < atom_site_dict[current_site_label]["min_dist"]: + atom_site_dict[current_site_label]["min_dist"] = dist + atom_site_dict[current_site_label]["pairs"] = [label_2] + elif dist == atom_site_dict[current_site_label]["min_dist"]: # Add the label to the pairs list if it's not already included - if ( - label_2 - not in atom_site_dict[ - current_site_label - ]["pairs"] - ): - atom_site_dict[current_site_label][ - "pairs" - ].append(label_2) + if label_2 not in atom_site_dict[current_site_label]["pairs"]: + atom_site_dict[current_site_label]["pairs"].append(label_2) """ Processing 1830597.cif with 333 atoms (1/1) @@ -123,10 +102,8 @@ def get_atom_site_labeled_dict( } }""" - atom_site_dict_postprocessed = ( - postprocess_atom_site_dict( - atom_site_dict, atom_site_mixing_dict, filename - ) + atom_site_dict_postprocessed = postprocess_atom_site_dict( + atom_site_dict, atom_site_mixing_dict, filename ) return atom_site_dict_postprocessed @@ -152,9 +129,7 @@ def postprocess_atom_site_dict( for site1, site2, min_dist in pairs_list: # Use the order_pair_by_mendeleev to order the pair - ordered_pair = pair_order.order_pair_by_mendeleev( - (site1, site2) - ) + ordered_pair = pair_order.order_pair_by_mendeleev((site1, site2)) pair_label = f"{ordered_pair[0]}-{ordered_pair[1]}" # Determine the mixing value from atom_site_mixing_dict @@ -165,13 +140,8 @@ def postprocess_atom_site_dict( if pair_label not in atom_site_dict_processed: atom_site_dict_processed[pair_label] = {} - if ( - filename - not in atom_site_dict_processed[pair_label] - ): - atom_site_dict_processed[pair_label][ - filename - ] = [] + if filename not in atom_site_dict_processed[pair_label]: + atom_site_dict_processed[pair_label][filename] = [] entry = { "dist": f"{min_dist:.3f}", @@ -179,15 +149,8 @@ def postprocess_atom_site_dict( } # Append the data and avoid duplicates - if ( - entry - not in atom_site_dict_processed[pair_label][ - filename - ] - ): - atom_site_dict_processed[pair_label][ - filename - ].append(entry) + if entry not in atom_site_dict_processed[pair_label][filename]: + atom_site_dict_processed[pair_label][filename].append(entry) # prompt.print_dict_in_json(atom_site_dict_processed) @@ -203,10 +166,7 @@ def get_shortest_distance(values): for value in values: distance = float(value["dist"]) mixing = int(value["mixing"]) - if ( - shortest_dist is None - or distance < shortest_dist - ): + if shortest_dist is None or distance < shortest_dist: shortest_dist = distance shortest_mixing = mixing return shortest_dist, shortest_mixing @@ -218,37 +178,31 @@ def get_atom_site_dict_with_no_number(input_dict): """ output_dict = {} for pair_key, values in input_dict.items(): - element_pair_key = get_element_pair_from_label_pair( - pair_key - ) + element_pair_key = get_element_pair_from_label_pair(pair_key) output_dict.setdefault(element_pair_key, {}) for id, id_values in values.items(): output_dict[element_pair_key].setdefault(id, []) for value in id_values: - if ( - value - not in output_dict[element_pair_key][id] - ): - output_dict[element_pair_key][ - id - ].append(value) + if value not in output_dict[element_pair_key][id]: + output_dict[element_pair_key][id].append(value) return output_dict def get_element_dict(input_dict): """ - Strips numbers in each label and collection pairs and finds the shortest distance value for each pair and ID while maintaining mixing information + Strips numbers in each label and collection pairs + and finds the shortest distance value for each pair + and ID while maintaining mixing information """ output_dict = {} for pair_key, values in input_dict.items(): - element_pair_key = get_element_pair_from_label_pair( - pair_key - ) + element_pair_key = get_element_pair_from_label_pair(pair_key) output_dict.setdefault(element_pair_key, {}) for id, id_values in values.items(): - shortest_dist, shortest_mixing = ( - get_shortest_distance(id_values) - ) + ( + shortest_dist, + shortest_mixing, + ) = get_shortest_distance(id_values) output_dict[element_pair_key][id] = [ { "dist": str(shortest_dist), @@ -258,9 +212,7 @@ def get_element_dict(input_dict): return output_dict -def append_atom_site_dict( - global_atom_site_pair_dict, atom_site_pair_dict -): +def append_atom_site_dict(global_atom_site_pair_dict, atom_site_pair_dict): """ Appends atom_site_pair_dict to global_atom_site_pair_dict """ @@ -270,31 +222,17 @@ def append_atom_site_dict( global_atom_site_pair_dict[pair_key] = {} for id, id_values in values.items(): - if ( - id - not in global_atom_site_pair_dict[pair_key] - ): - global_atom_site_pair_dict[pair_key][ - id - ] = [] + if id not in global_atom_site_pair_dict[pair_key]: + global_atom_site_pair_dict[pair_key][id] = [] for value in id_values: - if ( - value - not in global_atom_site_pair_dict[ - pair_key - ][id] - ): - global_atom_site_pair_dict[pair_key][ - id - ].append(value) + if value not in global_atom_site_pair_dict[pair_key][id]: + global_atom_site_pair_dict[pair_key][id].append(value) return global_atom_site_pair_dict -def append_element_site_dict( - global_element_pair_dict, atom_site_pair_dict -): +def append_element_site_dict(global_element_pair_dict, atom_site_pair_dict): """ Appends element_site_pair to global_element_pair_dict """ @@ -308,15 +246,8 @@ def append_element_site_dict( global_element_pair_dict[pair_key][id] = [] for value in id_values: - if ( - value - not in global_element_pair_dict[ - pair_key - ][id] - ): - global_element_pair_dict[pair_key][ - id - ].append(value) + if value not in global_element_pair_dict[pair_key][id]: + global_element_pair_dict[pair_key][id].append(value) return global_element_pair_dict diff --git a/postprocess/bond_missing.py b/postprocess/bond_missing.py index fbbf225..63ece55 100644 --- a/postprocess/bond_missing.py +++ b/postprocess/bond_missing.py @@ -7,24 +7,16 @@ def get_sorted_missing_pairs(global_element_pair_dict): Returns label tuple list containing pairs not found from CIF. """ - all_pairs = get_all_ordered_pairs_from_set( - global_element_pair_dict - ) + all_pairs = get_all_ordered_pairs_from_set(global_element_pair_dict) pairs_found = set( - tuple( - pair_order.order_pair_by_mendeleev( - tuple(pair.split("-")) - ) - ) + tuple(pair_order.order_pair_by_mendeleev(tuple(pair.split("-")))) for pair in global_element_pair_dict.keys() ) # Sort the pairs in the data as well before comparison missing_label_pairs = [ - pair - for pair in all_pairs - if pair not in pairs_found + pair for pair in all_pairs if pair not in pairs_found ] return missing_label_pairs @@ -46,8 +38,7 @@ def get_all_ordered_pairs_from_set(pair_dict): # Order pairs based on Mendeleev ordering all_pairs_ordered = [ - tuple(pair_order.order_pair_by_mendeleev(pair)) - for pair in all_pairs + tuple(pair_order.order_pair_by_mendeleev(pair)) for pair in all_pairs ] # Remove duplicates from all possible pairs @@ -61,11 +52,7 @@ def get_all_ordered_pairs_from_list(pair_list): Generates all possible unique ordered pairs following a specific order. """ unique_labels = sorted( - set( - element - for pair in pair_list - for element in pair.split("-") - ) + set(element for pair in pair_list for element in pair.split("-")) ) # Generate all possible pairs (with ordering matter) diff --git a/postprocess/environment/environment_output.py b/postprocess/environment/environment_output.py index 5ce4c3f..c3a4603 100644 --- a/postprocess/environment/environment_output.py +++ b/postprocess/environment/environment_output.py @@ -3,20 +3,14 @@ import pandas as pd -def save_to_excel_json( - all_labels_connections, output_folder, filename -): +def save_to_excel_json(all_labels_connections, output_folder, filename): """ Saves the connection data for each label to an Excel file """ # Save Excel - excel_file_path = os.path.join( - output_folder, filename + ".xlsx" - ) + excel_file_path = os.path.join(output_folder, filename + ".xlsx") # Create an Excel writer object using pandas - with pd.ExcelWriter( - excel_file_path, engine="openpyxl" - ) as writer: + with pd.ExcelWriter(excel_file_path, engine="openpyxl") as writer: for ( label, connections, @@ -35,25 +29,15 @@ def save_to_excel_json( ) # df = df.drop(columns=["coord_1", "coord_2"]) # Write the DataFrame to an Excel sheet named after the label - df.to_excel( - writer, sheet_name=label, index=False - ) - print( - f"Data for {label} saved to Excel sheet." - ) + df.to_excel(writer, sheet_name=label, index=False) + print(f"Data for {label} saved to Excel sheet.") else: - print( - f"No data available for {label}, no sheet created." - ) + print(f"No data available for {label}, no sheet created.") # Save to JSON - json_file_path = os.path.join( - output_folder, filename + ".json" - ) + json_file_path = os.path.join(output_folder, filename + ".json") with open(json_file_path, "w") as json_file: - json.dump( - all_labels_connections, json_file, indent=4 - ) + json.dump(all_labels_connections, json_file, indent=4) print(f"Data saved to JSON file: {json_file_path}") @@ -66,9 +50,7 @@ def save_text_file( """ Saves the connection data for each label to an .txt file """ - text_file_path = os.path.join( - output_folder, filename + ".txt" - ) + text_file_path = os.path.join(output_folder, filename + ".txt") is_verbose_output = True # Define field widths @@ -80,9 +62,7 @@ def save_text_file( if is_verbose_output: filename += "_v" - text_file_path = os.path.join( - output_folder, filename + ".txt" - ) + text_file_path = os.path.join(output_folder, filename + ".txt") # Create the text file with open(text_file_path, "w") as text_file: @@ -107,17 +87,11 @@ def save_text_file( ) = connection # Format coordinates and norm_diff to 3 decimal places - coord_1_str = ", ".join( - f"{c:.3f}" for c in coord_1 - ) - coord_2_str = ", ".join( - f"{c:.3f}" for c in coord_2 - ) + coord_1_str = ", ".join(f"{c:.3f}" for c in coord_1) + coord_2_str = ", ".join(f"{c:.3f}" for c in coord_2) distance_str = f"{distance:.3f}" norm_diff_str = ( - f"{norm_diff:.3f}" - if norm_diff is not None - else "" + f"{norm_diff:.3f}" if norm_diff is not None else "" ) if is_verbose_output: @@ -132,8 +106,6 @@ def save_text_file( ) text_file.write("\n") else: - text_file.write( - f"No data available for {label}\n\n" - ) + text_file.write(f"No data available for {label}\n\n") print(f"Data saved to text file: {text_file_path}") diff --git a/postprocess/excel.py b/postprocess/excel.py index b59e756..b35c764 100644 --- a/postprocess/excel.py +++ b/postprocess/excel.py @@ -14,9 +14,7 @@ def save_excel_json( dir_path, ): # Save Excel file (1/2) with site pair - write_pair_dict_to_excel_json( - global_site_pair_dict, "site", dir_path - ) + write_pair_dict_to_excel_json(global_site_pair_dict, "site", dir_path) # Save Excel file (2/2) with shortest element pair write_pair_dict_to_excel_json( @@ -25,9 +23,7 @@ def save_excel_json( print("JSON and Excel saved.") -def write_pair_dict_to_excel_json( - input_dict, pair_type, dir_path -): +def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): """ Writes JSON and Excel files containing pair info, adjusted. Computes and saves the average and standard deviation for the distance. @@ -35,9 +31,7 @@ def write_pair_dict_to_excel_json( output_dir = os.path.join(dir_path, "output") os.makedirs(output_dir, exist_ok=True) - folder_name = os.path.basename( - os.path.normpath(dir_path) - ) + folder_name = os.path.basename(os.path.normpath(dir_path)) excel_file_path = os.path.join( output_dir, f"{folder_name}_{pair_type}_pairs.xlsx" ) @@ -52,17 +46,11 @@ def write_pair_dict_to_excel_json( "4": "Full occupancy", } - with pd.ExcelWriter( - excel_file_path, engine="openpyxl" - ) as excel_writer: + with pd.ExcelWriter(excel_file_path, engine="openpyxl") as excel_writer: for pair, files_info in input_dict.items(): aggregated_info = [] for file_id, infos in files_info.items(): - for ( - info - ) in ( - infos - ): # Here infos is a list of dictionaries + for info in infos: # Here infos is a list of dictionaries info_copy = info.copy() info_copy["File"] = f"{file_id}.cif" aggregated_info.append(info_copy) @@ -76,9 +64,7 @@ def write_pair_dict_to_excel_json( inplace=True, ) - df["Distance"] = pd.to_numeric( - df["Distance"], errors="coerce" - ) + df["Distance"] = pd.to_numeric(df["Distance"], errors="coerce") df["Atomic Mixing"] = ( df["Atomic Mixing"] .astype(str) @@ -114,9 +100,7 @@ def write_pair_dict_to_excel_json( # Append the summary rows to the DataFrame summary_df = pd.DataFrame(summary_rows) - final_df = pd.concat( - [df, summary_df], ignore_index=True - ) + final_df = pd.concat([df, summary_df], ignore_index=True) sheet_name = pair[:31] # Excel sheet name limit final_df.to_excel( @@ -124,9 +108,7 @@ def write_pair_dict_to_excel_json( sheet_name=sheet_name, index=False, ) - with open( - json_file_path, "w", encoding="utf-8" - ) as json_file: + with open(json_file_path, "w", encoding="utf-8") as json_file: json.dump(input_dict, json_file, indent=4) print(f"{excel_file_path} \n{json_file_path}") diff --git a/postprocess/histogram.py b/postprocess/histogram.py index 467eb4e..e08fa9c 100644 --- a/postprocess/histogram.py +++ b/postprocess/histogram.py @@ -48,12 +48,8 @@ def get_colors_category_mappings(): return categories_colors, categories_mapping -def draw_histograms( - site_pair_dict, element_pair_dict, dir_path -): - all_distances = get_distances_from_site_pair( - site_pair_dict - ) +def draw_histograms(site_pair_dict, element_pair_dict, dir_path): + all_distances = get_distances_from_site_pair(site_pair_dict) config = get_histogram_config() bin_width = config["bin_width"] bins = get_bins_from_distances(bin_width, all_distances) @@ -95,9 +91,7 @@ def get_bins_from_distances(bin_width, all_distances): """ data_range = max(all_distances) - min(all_distances) bin_size = int(np.ceil(data_range / bin_width)) - bins = np.linspace( - min(all_distances), max(all_distances), bin_size + 1 - ) + bins = np.linspace(min(all_distances), max(all_distances), bin_size + 1) return bins @@ -107,9 +101,7 @@ def get_dist_fig_text(all_distances): return f"Distance range: {min_dist}-{max_dist} Å" -def plot_histograms( - data, dir_path, bins, all_distances, output_filename -): +def plot_histograms(data, dir_path, bins, all_distances, output_filename): ( categories_colors, categories_mapping, @@ -122,26 +114,18 @@ def plot_histograms( ordered_keys = ["4", "2", "1", "3"] legend_handles = [ - plt.Rectangle( - (0, 0), 1, 1, color=categories_colors[cat] - ) + plt.Rectangle((0, 0), 1, 1, color=categories_colors[cat]) for cat in ordered_keys ] - legend_labels = [ - categories_mapping[cat] for cat in ordered_keys - ] + legend_labels = [categories_mapping[cat] for cat in ordered_keys] dist_fig_text = get_dist_fig_text(all_distances) num_pairs = len(data) - total_images = np.ceil( - num_pairs / histograms_per_image - ).astype(int) + total_images = np.ceil(num_pairs / histograms_per_image).astype(int) data_pairs = list(data.items()) # Calculate the number of rows based on the maximum histograms per image - num_rows = np.ceil( - histograms_per_image / max_columns - ).astype(int) + num_rows = np.ceil(histograms_per_image / max_columns).astype(int) sheet_size = ( max_columns * 4, num_rows * 3, @@ -163,14 +147,10 @@ def plot_histograms( ) current_pairs = data_pairs[start_index:end_index] - fig, axes = plt.subplots( - num_rows, max_columns, figsize=sheet_size - ) + fig, axes = plt.subplots(num_rows, max_columns, figsize=sheet_size) axes = np.atleast_2d(axes).flatten() - for i, (pair_key, records) in enumerate( - current_pairs - ): + for i, (pair_key, records) in enumerate(current_pairs): ax = axes[i] ax.set_title(pair_key) @@ -191,43 +171,28 @@ def plot_histograms( ax.hist( stacked_data, bins=bins, - color=[ - categories_colors[cat] - for cat in labels - ], - label=[ - categories_mapping[cat] - for cat in labels - ], + color=[categories_colors[cat] for cat in labels], + label=[categories_mapping[cat] for cat in labels], stacked=True, edgecolor="black", ) ax.set_xlabel("Distance (Å)") ax.set_ylabel("Count") - ax.yaxis.set_major_locator( - MaxNLocator(integer=True) - ) + ax.yaxis.set_major_locator(MaxNLocator(integer=True)) # Individual histogram figure with same format - single_fig, single_ax = plt.subplots( - figsize=(4, 3) - ) + single_fig, single_ax = plt.subplots(figsize=(4, 3)) single_ax.hist( stacked_data, bins=bins, - color=[ - categories_colors[cat] - for cat in labels - ], + color=[categories_colors[cat] for cat in labels], stacked=True, edgecolor="black", ) single_ax.set_title(pair_key) single_ax.set_xlabel("Distance (Å)") single_ax.set_ylabel("Count") - single_ax.yaxis.set_major_locator( - MaxNLocator(integer=True) - ) + single_ax.yaxis.set_major_locator(MaxNLocator(integer=True)) single_fig.tight_layout(rect=[0, 0, 1, 1]) single_fig.savefig( os.path.join( diff --git a/postprocess/pair_order.py b/postprocess/pair_order.py index 6ee1bbb..9609514 100644 --- a/postprocess/pair_order.py +++ b/postprocess/pair_order.py @@ -15,9 +15,7 @@ def get_mendeleev_num_from_tuple(pair_tuple): second_element = cif_parser.get_atom_type(pair_tuple[1]) # Read Excel - df = pd.read_excel( - "data/element_Mendeleev_numbers.xlsx" - ) + df = pd.read_excel("data/element_Mendeleev_numbers.xlsx") # Get Mendeleev number for the first element first_mendeleev_num = df.loc[ @@ -69,3 +67,10 @@ def sort_tuple_in_list(tuple_list): Sorts a list of tuples containing labels. """ return [tuple(sorted(item)) for item in tuple_list] + + +def sort_tuple_by_mendeleevin_list(tuple_list): + """ + Sorts a list of tuples containing labels. + """ + return [tuple(order_pair_by_mendeleev(item)) for item in tuple_list] diff --git a/postprocess/system/figure/binary.py b/postprocess/system/figure/binary.py index cef10fb..b847f90 100644 --- a/postprocess/system/figure/binary.py +++ b/postprocess/system/figure/binary.py @@ -15,8 +15,8 @@ def draw_horizontal_lines_with_multiple_marks( plt.plot([0, 1], [0, 0], "k-", lw=2) for i, _ in enumerate(structures): - parsed_normalized_formula = ( - formula_parser.get_parsed_norm_formula(formula) + parsed_normalized_formula = formula_parser.get_parsed_norm_formula( + formula ) A_label, _ = parsed_normalized_formula[0] diff --git a/postprocess/system/figure/hexagon.py b/postprocess/system/figure/hexagon.py index 1eda875..3ceeec5 100644 --- a/postprocess/system/figure/hexagon.py +++ b/postprocess/system/figure/hexagon.py @@ -6,9 +6,7 @@ def get_hexagon_points(center, size): """Generate points for a hexagon rotated to stand on a vertex.""" - angles = np.linspace( - 0, 2 * np.pi, 7, endpoint=True - ) + 7 * ( + angles = np.linspace(0, 2 * np.pi, 7, endpoint=True) + 7 * ( np.pi / 6 ) # Rotate by 30 degrees x_hex = center[0] + size * np.cos(angles) @@ -35,9 +33,7 @@ def draw_single_hexagon_and_lines_per_center_point( colors = color.get_hexagon_vertex_colors(is_pure_binary) # Get hexagon poitns - x_hex_pts, y_hex_pts = get_hexagon_points( - center_pt, radius - ) + x_hex_pts, y_hex_pts = get_hexagon_points(center_pt, radius) if is_for_individual_hexagon: black_line_width = color_line_width + 2.5 @@ -82,9 +78,7 @@ def draw_hexagon_outline(x_hex_pts, y_hex_pts, lw, color): ) -def draw_hexagon_center_to_vertex( - center_pt, x_hex_pts, y_hex_pts, lw, color -): +def draw_hexagon_center_to_vertex(center_pt, x_hex_pts, y_hex_pts, lw, color): # Draw center to vertices for x, y in zip(x_hex_pts, y_hex_pts): plt.plot( @@ -128,18 +122,12 @@ def draw_colored_and_black_lines( def get_norm_positions(x, y, center_pt, bond_fraction): - norm_x = center_pt[0] + bond_fraction * ( - x - center_pt[0] - ) - norm_y = center_pt[1] + bond_fraction * ( - y - center_pt[1] - ) + norm_x = center_pt[0] + bond_fraction * (x - center_pt[0]) + norm_y = center_pt[1] + bond_fraction * (y - center_pt[1]) return norm_x, norm_y -def compute_unit_vector_dist( - center_pt, x_other_pt, y_other_pt -): +def compute_unit_vector_dist(center_pt, x_other_pt, y_other_pt): # Calculate the unit vector for the color point dx = x_other_pt - center_pt[0] dy = y_other_pt - center_pt[1] @@ -169,29 +157,21 @@ def plot_colored_black_lines_with_fraction( ) # Calculate the unit vector for the hexagon vertex - hex_unit_vector, dist_hex = ( - compute_unit_vector_dist( - center_pt, x_hex_pt, y_hex_pt - ) + hex_unit_vector, dist_hex = compute_unit_vector_dist( + center_pt, x_hex_pt, y_hex_pt ) # Adjust endpoint by half the marker radius marker_adjustment = lw * scale - start_offset = ( - marker_adjustment / 2 - ) # Half the marker size - start_color_x = ( - center_pt[0] + hex_unit_vector[0] * start_offset - ) - start_color_y = ( - center_pt[1] + hex_unit_vector[1] * start_offset - ) + start_offset = marker_adjustment / 2 # Half the marker size + start_color_x = center_pt[0] + hex_unit_vector[0] * start_offset + start_color_y = center_pt[1] + hex_unit_vector[1] * start_offset end_color_x = center_pt[0] + unit_vector[0] * ( - dist - start_offset + dist * 0.97 - start_offset ) end_color_y = center_pt[1] + unit_vector[1] * ( - dist - start_offset + dist * 0.97 - start_offset ) # Draw the colored line @@ -221,29 +201,21 @@ def plot_colored_black_lines_with_fraction( ) # Calculate the unit vector for the hexagon vertex - hex_unit_vector, dist_hex = ( - compute_unit_vector_dist( - center_pt, x_hex_pt, y_hex_pt - ) + hex_unit_vector, dist_hex = compute_unit_vector_dist( + center_pt, x_hex_pt, y_hex_pt ) # Adjust endpoint by half the marker radius marker_adjustment = lw * scale - start_offset = ( - marker_adjustment / 2 - ) # Half the marker size - start_color_x = ( - center_pt[0] + hex_unit_vector[0] * start_offset - ) - start_color_y = ( - center_pt[1] + hex_unit_vector[1] * start_offset - ) + start_offset = marker_adjustment / 2 # Half the marker size + start_color_x = center_pt[0] + hex_unit_vector[0] * start_offset + start_color_y = center_pt[1] + hex_unit_vector[1] * start_offset end_color_x = center_pt[0] + unit_vector[0] * ( - dist - start_offset + dist * 0.97 - start_offset ) end_color_y = center_pt[1] + unit_vector[1] * ( - dist - start_offset + dist * 0.97 - start_offset ) # Draw the colored line diff --git a/postprocess/system/figure/ternary.py b/postprocess/system/figure/ternary.py index e6c10bc..fc5275d 100644 --- a/postprocess/system/figure/ternary.py +++ b/postprocess/system/figure/ternary.py @@ -49,34 +49,26 @@ def draw_ternary_frame(v0, v1, v2): plt.gca().set_aspect("equal", adjustable="box") -def draw_extra_frame_for_binary_tags( - v0, v1, v2, unique_formulas -): +def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): """ Draw extra edges on the traingle with tags found on binary compounds """ # First from the structure dict, we get all unique formulas - formula_tag_tuples = ( - string_parser.parse_formulas_with_underscore( - unique_formulas - ) + formula_tag_tuples = string_parser.parse_formulas_with_underscore( + unique_formulas ) ( R_element, M_element, X_element, - ) = formula_parser.get_RMX_sorted_formula_from_formulas( - unique_formulas - ) + ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) - tags_count = ( - formula_parser.count_formula_with_tags_in_ternary( - formula_tag_tuples, - R_element, - M_element, - X_element, - ) + tags_count = formula_parser.count_formula_with_tags_in_ternary( + formula_tag_tuples, + R_element, + M_element, + X_element, ) # Draw edges of the traingle # The following is the not refactored logic at the moment for flexibility @@ -217,16 +209,12 @@ def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): ] p1_green = [ - (1 - fraction) * v2[0] - + fraction * v0[0], # x coordinate - (1 - fraction) * v2[1] - + fraction * v0[1], # y coordinate + (1 - fraction) * v2[0] + fraction * v0[0], # x coordinate + (1 - fraction) * v2[1] + fraction * v0[1], # y coordinate ] p2_green = [ - (1 - fraction) * v2[0] - + fraction * v1[0], # x coordinate - (1 - fraction) * v2[1] - + fraction * v1[1], # y coordinate + (1 - fraction) * v2[0] + fraction * v1[0], # x coordinate + (1 - fraction) * v2[1] + fraction * v1[1], # y coordinate ] # Create filled polygons along the edges @@ -254,9 +242,7 @@ def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): plt.gca().add_patch(filled_edge3) -def draw_triangular_grid( - v0, v1, v2, alpha, line_width, n_lines=10 -): +def draw_triangular_grid(v0, v1, v2, alpha, line_width, n_lines=10): # Line parallel to v2v0 (right slant) for i in range(1, n_lines): t = i / n_lines diff --git a/postprocess/system/system_color.py b/postprocess/system/system_color.py index 10fdb9c..c9cda86 100644 --- a/postprocess/system/system_color.py +++ b/postprocess/system/system_color.py @@ -20,11 +20,7 @@ def plot_ternary_color_map( possible_bond_pairs, output_dir, ): - """ - This is for saving individual color maps - TODO: Refactor - """ - + # Save individual images save_color_map( unique_formulas, structure_dict, @@ -33,6 +29,7 @@ def plot_ternary_color_map( is_colors_combined=False, ) + # Save one stacked image save_color_map( unique_formulas, structure_dict, @@ -53,16 +50,18 @@ def save_color_map( fig, ax = plt.subplots() triangulations = [] transparency = 0.3333 + # transparency = 0.500 - contour_smoothing = 10 + # contour_smoothing = 10 + contour_smoothing = 20 mesh_grid_points = 1000 # Draw boundary edges - (R, M, X) = ( - formula_parser.get_RMX_sorted_formula_from_formulas( - unique_formulas - ) - ) + ( + R, + M, + X, + ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) corners = [(0, 0), (1, 0), (0.5, np.sqrt(3) / 2)] # Color 6 colors for ternary @@ -96,9 +95,7 @@ def save_color_map( if tag: continue - bond_fractions_first_structure = bond_fractions[ - 0 - ] + bond_fractions_first_structure = bond_fractions[0] ( A_norm_comp, B_norm_comp, @@ -108,17 +105,11 @@ def save_color_map( ) # Calculate coordinates based on the normalized composition total = A_norm_comp + B_norm_comp + C_norm_comp - x_coord = ( - 0.5 - * (2 * B_norm_comp + C_norm_comp) - / total - ) + x_coord = 0.5 * (2 * B_norm_comp + C_norm_comp) / total y_coord = (np.sqrt(3) / 2) * C_norm_comp / total x_all_per_bond_type.append(x_coord) y_all_per_bond_type.append(y_coord) - z_all_per_bond_type.append( - bond_fractions_first_structure[i] - ) + z_all_per_bond_type.append(bond_fractions_first_structure[i]) formulas.append(formula) """ @@ -147,15 +138,11 @@ def save_color_map( xi, yi = np.meshgrid( np.linspace(0, 1, mesh_grid_points), - np.linspace( - 0, np.sqrt(3) / 2, mesh_grid_points - ), + np.linspace(0, np.sqrt(3) / 2, mesh_grid_points), ) except ValueError as e: - print( - f"Skipping triangulation/interpolation. {e}" - ) + print(f"Skipping triangulation/interpolation. {e}") continue interp = mtri.CubicTriInterpolator( @@ -165,10 +152,8 @@ def save_color_map( zi = interp(xi, yi) # Create a custom color map from white to the specified color - custom_color_map = ( - mcolors.LinearSegmentedColormap.from_list( - "custom", ["white", color] - ) + custom_color_map = mcolors.LinearSegmentedColormap.from_list( + "custom", ["white", color] ) # Plot individual color maps if not is_colors_combined: @@ -181,9 +166,7 @@ def save_color_map( alpha=1 - transparency, ) bond_pair_string = ( - possible_bond_pairs[i][0] - + "-" - + possible_bond_pairs[i][1] + possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] ) ax.plot( @@ -225,9 +208,7 @@ def save_color_map( alpha=1 - transparency, ) bond_pair_string = ( - possible_bond_pairs[i][0] - + "-" - + possible_bond_pairs[i][1] + possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] ) ternary.add_vertex_labels( @@ -262,9 +243,5 @@ def save_color_map( ax.grid(False) ax.set_axis_off() - ax.set_aspect( - "equal" - ) # Ensure the axis are of equal size - ax.figure.savefig( - join(output_dir, f"color_map_overall"), dpi=300 - ) + ax.set_aspect("equal") # Ensure the axis are of equal size + ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) diff --git a/postprocess/system/system_excel.py b/postprocess/system/system_excel.py index 5dcb7de..d390628 100644 --- a/postprocess/system/system_excel.py +++ b/postprocess/system/system_excel.py @@ -3,25 +3,17 @@ from os.path import join -def save_structure_analysis_excel( - structure_dict, output_dir -): +def save_structure_analysis_excel(structure_dict, output_dir): data = [] structure_list = [] # Populate the data list with structured data from the dictionary for structure, info in structure_dict.items(): - first_formula = ( - info["formulas"][0] - if info["formulas"] - else "N/A" - ) + first_formula = info["formulas"][0] if info["formulas"] else "N/A" structure_list.append(structure) first_row = True - for bond_type, bond_info in info[ - "bond_data" - ].items(): + for bond_type, bond_info in info["bond_data"].items(): row = [ first_formula if first_row else "", structure if first_row else "", @@ -31,20 +23,12 @@ def save_structure_analysis_excel( bond_info["avg_bond_length"], ( bond_info.get("std_dev_bond_length", 0) - if not np.isnan( - bond_info.get( - "std_dev_bond_length", 0 - ) - ) + if not np.isnan(bond_info.get("std_dev_bond_length", 0)) else 0 ), ( bond_info.get("variance_bond_length", 0) - if not np.isnan( - bond_info.get( - "variance_bond_length", 0 - ) - ) + if not np.isnan(bond_info.get("variance_bond_length", 0)) else 0 ), ] @@ -52,9 +36,7 @@ def save_structure_analysis_excel( first_row = False # Add an empty row to visually separate structures - data.append( - [""] * 8 - ) # Assuming there are 8 columns + data.append([""] * 8) # Assuming there are 8 columns # Create a DataFrame df = pd.DataFrame( @@ -72,40 +54,27 @@ def save_structure_analysis_excel( ) # Save DataFrame to an Excel file - output_file_path = join( - output_dir, "system_analysis_main.xlsx" - ) + output_file_path = join(output_dir, "system_analysis_main.xlsx") df.to_excel(output_file_path, index=False) print(df.head(40)) -def save_bond_overview_excel( - structure_dict, possible_bond_pairs, output_dir -): - bond_types = [ - f"{pair[0]}-{pair[1]}" - for pair in possible_bond_pairs - ] +def save_bond_overview_excel(structure_dict, possible_bond_pairs, output_dir): + bond_types = [f"{pair[0]}-{pair[1]}" for pair in possible_bond_pairs] # Initialize structure bond counts - unique_structure_bond_counts = { - bond: 0 for bond in bond_types - } + unique_structure_bond_counts = {bond: 0 for bond in bond_types} data = [] file_to_structure = {} - unique_structure_bond_counts = { - bond: 0 for bond in bond_types - } + unique_structure_bond_counts = {bond: 0 for bond in bond_types} for structure, info in structure_dict.items(): # Initialize structure-level bond counts if structure not in unique_structure_bond_counts: for bond in bond_types: unique_structure_bond_counts[bond] += ( - info["bond_data"] - .get(bond, {}) - .get("unique_bond_count", 0) + info["bond_data"].get(bond, {}).get("unique_bond_count", 0) ) for file in info.get("files", []): @@ -115,15 +84,9 @@ def save_bond_overview_excel( **{bond: 0 for bond in bond_types}, } - for bond_type, bond_info in info[ - "bond_data" - ].items(): - bond_count = bond_info.get( - "unique_bond_count", 0 - ) - file_to_structure[file][ - bond_type - ] += bond_count + for bond_type, bond_info in info["bond_data"].items(): + bond_count = bond_info.get("unique_bond_count", 0) + file_to_structure[file][bond_type] += bond_count for file, bond_counts in file_to_structure.items(): row = [file, bond_counts.pop("Structure")] + [ @@ -133,28 +96,21 @@ def save_bond_overview_excel( # Calculate total bond counts across all files total_bonds = { - bond: sum( - file_to_structure[file][bond] - for file in file_to_structure - ) + bond: sum(file_to_structure[file][bond] for file in file_to_structure) for bond in bond_types } - total_row = ["", "All files"] + [ - total_bonds[bond] for bond in bond_types - ] + total_row = ["", "All files"] + [total_bonds[bond] for bond in bond_types] data.append(total_row) # Use already summed unique structure bond counts unique_total_row = ["", "Unique structures"] + [ - unique_structure_bond_counts[bond] - for bond in bond_types + unique_structure_bond_counts[bond] for bond in bond_types ] data.append(unique_total_row) # Add bond fraction rows unique_total_bonds = { - bond: unique_structure_bond_counts[bond] - for bond in bond_types + bond: unique_structure_bond_counts[bond] for bond in bond_types } total_unique_bonds = sum(unique_total_bonds.values()) bond_fractions = [ @@ -177,8 +133,6 @@ def save_bond_overview_excel( columns = ["Entry", "Structure"] + bond_types df = pd.DataFrame(data, columns=columns) - output_file_path = join( - output_dir, "system_analysis_files.xlsx" - ) + output_file_path = join(output_dir, "system_analysis_files.xlsx") df.to_excel(output_file_path, index=False) print(df.head(20)) diff --git a/postprocess/system/system_figure.py b/postprocess/system/system_figure.py index 270b6a1..0d9702b 100644 --- a/postprocess/system/system_figure.py +++ b/postprocess/system/system_figure.py @@ -12,17 +12,13 @@ def shift_points_xy(point, x_shift, y_shift=0): # Shift a point along the x-axis and y-axis - return np.array( - [point[0] + x_shift, point[1] + y_shift] - ) + return np.array([point[0] + x_shift, point[1] + y_shift]) def draw_ternary_figure( structure_dict, - unique_structure_types, unique_formulas, output_dir, - is_binary_ternary_combined, ): # Config for hexagon center_dot_radius = 8 @@ -36,44 +32,54 @@ def draw_ternary_figure( # Trinagle frame v0, v1, v2 = ternary.generate_traingle_vertex_points() ternary.draw_ternary_frame(v0, v1, v2) - ternary.draw_extra_frame_for_binary_tags( - v0, v1, v2, unique_formulas - ) + ternary.draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas) ternary.draw_filled_edges(v0, v1, v2) ternary.draw_triangular_grid( v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 ) - lagend_center_point = (-0.1, 0.8) + legend_center_point = (0, 0.8) legend_bond_label_font_size = 10 + # Add legend legend_radius = 0.06 - R, M, X = ( - formula_parser.get_RMX_sorted_formula_from_formulas( - unique_formulas - ) - ) + ( + R, + M, + X, + ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) bond_pair_labels = formula_parser.generate_ordered_bond_labels_from_RMX( R, M, X ) + """ + Draw legend + """ hexagon.draw_single_hexagon_and_lines_per_center_point( - lagend_center_point, - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], + legend_center_point, + [1.0, 1.0, 1.0, 1.0, 1.0, 1.0], radius=legend_radius, hex_inner_color="#D3D3D3", hex_outer_color="black", - hex_inner_line_width=1, - hex_outer_line_width=1, - color_line_width=1, - is_for_individual_hexagon=True, + hex_inner_line_width=0.5, + hex_outer_line_width=0.5, + color_line_width=3, + is_for_individual_hexagon=False, ) + plt.scatter( + legend_center_point[0], + legend_center_point[1], + color="black", + s=14, + zorder=5, + ) + # Add legend labels label_offset = 0.05 # Get the points for label positioning using the increased radius x_label_pts, y_label_pts = hexagon.get_hexagon_points( - lagend_center_point, legend_radius + label_offset + legend_center_point, legend_radius + label_offset ) for i, (x, y, label) in enumerate( zip(x_label_pts, y_label_pts, bond_pair_labels) @@ -87,50 +93,49 @@ def draw_ternary_figure( va="center", # Vertical alignment ) + """ + Draw legend description + """ + legend_y_offset = 0.2 + plt.text( + legend_center_point[0], + legend_center_point[1] - legend_y_offset, + "Bar length\nrepresents bond fraction", + horizontalalignment="center", + fontsize=8, + ) + + """ + Draw each hexagon point on the traingle. + """ # Get orderd R, M, X to find the position of binary compounds ( R_element, M_element, X_element, - ) = formula_parser.get_RMX_sorted_formula_from_formulas( - unique_formulas - ) + ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) # Get all unique formulas for formula in unique_formulas: ( bond_fractions_per_formula, structures, - ) = system_util.extract_bond_info_per_formula( - formula, structure_dict - ) + ) = system_util.extract_bond_info_per_formula(formula, structure_dict) for i, structure in enumerate(structures): - formula_formatted = ( - formula_parser.get_subscripted_formula( - formula - ) - ) + formula_formatted = formula_parser.get_subscripted_formula(formula) - parsed_normalized_formula = ( - formula_parser.get_parsed_norm_formula( - formula - ) + parsed_normalized_formula = formula_parser.get_parsed_norm_formula( + formula ) - num_of_elements = ( - formula_parser.get_num_element(formula) - ) + num_of_elements = formula_parser.get_num_element(formula) center_pt = None if num_of_elements == 3: - R_norm_index = parsed_normalized_formula[0][ - 1 - ] - M_norm_index = parsed_normalized_formula[1][ - 1 - ] + R_norm_index = parsed_normalized_formula[0][1] + M_norm_index = parsed_normalized_formula[1][1] R_label = parsed_normalized_formula[0][0] M_label = parsed_normalized_formula[1][0] X_label = parsed_normalized_formula[2][0] @@ -149,9 +154,7 @@ def draw_ternary_figure( bond_fractions_per_formula[i], ) # Add vertex label using ternary formula - ternary.add_vertex_labels( - v0, v1, v2, labels - ) + ternary.add_vertex_labels(v0, v1, v2, labels) # For binary if num_of_elements == 2: @@ -164,99 +167,78 @@ def draw_ternary_figure( tag = formula_parser.extract_tag(formula) # Now, if the formula contains any of the tags, then we alter - A_norm_index = float( - parsed_normalized_formula[0][1] - ) - B_norm_index = float( - parsed_normalized_formula[1][1] - ) + A_norm_index = float(parsed_normalized_formula[0][1]) + B_norm_index = float(parsed_normalized_formula[1][1]) A_label = parsed_normalized_formula[0][0] B_label = parsed_normalized_formula[1][0] labels = [A_label, B_label] - if ( - A_label == R_element - and B_label == M_element - ): + if A_label == R_element and B_label == M_element: # ErCo - center_pt = ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - B_norm_index, - ) - - if tag == "lt": - center_pt = shift_points_xy( - center_pt, 0.0, -0.1 - ) - if tag == "ht": - center_pt = shift_points_xy( - center_pt, 0.0, -0.2 - ) - if tag is not None: - center_pt = shift_points_xy( - center_pt, 0.0, -0.1 + center_pt = ( + ternary.get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + A_norm_index, + B_norm_index, ) + ) + if tag == "hex": + center_pt = center_pt + elif tag == "lt": + center_pt = shift_points_xy(center_pt, 0.0, -0.1) + elif tag == "ht": + center_pt = shift_points_xy(center_pt, 0.0, -0.2) + elif tag is not None: + center_pt = shift_points_xy(center_pt, 0.0, -0.1) hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions_per_formula[i], ) - if ( - A_label == R_element - and B_label == X_element - ): - center_pt = ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - 0.0, - ) - if tag == "lt": - center_pt = shift_points_xy( - center_pt, -0.1, 0.0 - ) - if tag == "ht": - center_pt = shift_points_xy( - center_pt, -0.2, 0.0 - ) - if tag is not None: - center_pt = shift_points_xy( - center_pt, -0.1, 0.0 + if A_label == R_element and B_label == X_element: + center_pt = ( + ternary.get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + A_norm_index, + 0.0, ) + ) + if tag == "hex": + center_pt = center_pt + elif tag == "lt": + center_pt = shift_points_xy(center_pt, -0.1, 0.0) + elif tag == "ht": + center_pt = shift_points_xy(center_pt, -0.2, 0.0) + elif tag is not None: + center_pt = shift_points_xy(center_pt, -0.1, 0.0) hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, bond_fractions_per_formula[i], ) - if ( - A_label == M_element - and B_label == X_element - ): + if A_label == M_element and B_label == X_element: # CoIn2 - center_pt = ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - 0, - (1 - B_norm_index), - ) - - if tag == "lt": - center_pt = shift_points_xy( - center_pt, 0.1, 0.0 - ) - if tag == "ht": - center_pt = shift_points_xy( - center_pt, 0.2, 0.0 - ) - if tag is not None: - center_pt = shift_points_xy( - center_pt, 0.1, 0.0 + center_pt = ( + ternary.get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + 0, + (1 - B_norm_index), ) + ) + if tag == "hex": + center_pt = center_pt + elif tag == "lt": + center_pt = shift_points_xy(center_pt, 0.1, 0.0) + elif tag == "ht": + center_pt = shift_points_xy(center_pt, 0.2, 0.0) + elif tag is not None: + center_pt = shift_points_xy(center_pt, 0.1, 0.0) hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, @@ -280,9 +262,7 @@ def draw_ternary_figure( zorder=6, ) - output_filepath = os.path.join( - output_dir, "ternary.png" - ) + output_filepath = os.path.join(output_dir, "ternary.png") plt.axis("off") plt.savefig(output_filepath, dpi=300) plt.close() @@ -292,7 +272,6 @@ def draw_hexagon_for_individual_figure( structure_dict, unique_structure_types, output_dir, - possible_bond_pairs, ): hexagon_image_files = [] center_pt = (0, 0) @@ -311,9 +290,7 @@ def draw_hexagon_for_individual_figure( formula_font_size = 15 formula_offset = -2.5 - individuals_dir = os.path.join( - output_dir, "individuals" - ) + individuals_dir = os.path.join(output_dir, "individuals") os.makedirs( individuals_dir, exist_ok=True ) # Create the directory if it doesn't exist @@ -323,12 +300,8 @@ def draw_hexagon_for_individual_figure( structure_dict, structure ) formulas, bond_labels, bond_fractions = result - formula = formula_parser.get_subscripted_formula( - formulas[0] - ) - structure = formula_parser.get_subscripted_formula( - structure - ) + formula = formula_parser.get_subscripted_formula(formulas[0]) + structure = formula_parser.get_subscripted_formula(structure) fig, ax = plt.subplots(figsize=(3, 3.5), dpi=300) plt.subplots_adjust(top=1.1) @@ -345,9 +318,7 @@ def draw_hexagon_for_individual_figure( is_for_individual_hexagon=True, ) - plt.scatter( - 0, 0, color="black", s=core_dot_radius, zorder=5 - ) + plt.scatter(0, 0, color="black", s=core_dot_radius, zorder=5) # Add formula/structure names plt.text( @@ -361,22 +332,16 @@ def draw_hexagon_for_individual_figure( label_radius = radius + label_offset # Get the points for label positioning using the increased radius - x_label_pts, y_label_pts = ( - hexagon.get_hexagon_points( - center_pt, label_radius - ) + x_label_pts, y_label_pts = hexagon.get_hexagon_points( + center_pt, label_radius ) # Find minimum and maximum for both x and y from the hexagon points x_min, x_max = min(x_label_pts), max(x_label_pts) y_min, y_max = min(y_label_pts), max(y_label_pts) - ax.set_xlim( - x_min - radius_padding, x_max + radius_padding - ) - ax.set_ylim( - y_min - radius_padding, y_max + radius_padding - ) + ax.set_xlim(x_min - radius_padding, x_max + radius_padding) + ax.set_ylim(y_min - radius_padding, y_max + radius_padding) for i, (x, y, label) in enumerate( zip(x_label_pts, y_label_pts, bond_labels) @@ -395,9 +360,7 @@ def draw_hexagon_for_individual_figure( # Saving each hexagon to a file hexagon_filename = f"{formulas[0]}.png" - hexagon_filepath = os.path.join( - individuals_dir, hexagon_filename - ) + hexagon_filepath = os.path.join(individuals_dir, hexagon_filename) fig.savefig(hexagon_filepath, dpi=300) plt.close(fig) hexagon_image_files.append(hexagon_filepath) @@ -412,9 +375,7 @@ def draw_hexagon_for_individual_figure( # Calculate the number of figures needed num_figures = int( - np.ceil( - len(hexagon_image_files) / max_images_per_figure - ) + np.ceil(len(hexagon_image_files) / max_images_per_figure) ) for fig_idx in range(num_figures): @@ -424,9 +385,7 @@ def draw_hexagon_for_individual_figure( (fig_idx + 1) * max_images_per_figure, len(hexagon_image_files), ) - current_images = hexagon_image_files[ - start_idx:end_idx - ] + current_images = hexagon_image_files[start_idx:end_idx] # Create figure and axes fig, axs = plt.subplots( @@ -462,9 +421,7 @@ def draw_hexagon_for_individual_figure( ) fig.savefig(composite_filepath, dpi=300) plt.close(fig) - print( - f"Saved composite hexagon image {fig_idx+1} in {output_dir}" - ) + print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") def draw_binary_figure( @@ -480,9 +437,7 @@ def draw_binary_figure( counter = 0 for formula in formulas: # Parse the formula and check whether it is in the bond_pair - parsed_elements = set( - formula_parser.get_unique_elements(formula) - ) + parsed_elements = set(formula_parser.get_unique_elements(formula)) if parsed_elements == bond_pair_set: ( bond_fractions_per_formula, @@ -502,14 +457,8 @@ def draw_binary_figure( # Save the figure for each bond pair if counter != 0: output_filename = ( - "binnary_" - + bond_pair[0] - + "-" - + bond_pair[1] - + ".png" - ) - output_filepath = os.path.join( - output_dir, output_filename + "binnary_" + bond_pair[0] + "-" + bond_pair[1] + ".png" ) + output_filepath = os.path.join(output_dir, output_filename) plt.savefig(output_filepath, dpi=300) plt.close() diff --git a/postprocess/system/system_handler.py b/postprocess/system/system_handler.py index 48de733..4ff9c7c 100644 --- a/postprocess/system/system_handler.py +++ b/postprocess/system/system_handler.py @@ -17,24 +17,18 @@ def get_structure_dict( ) # Add bond lenghts and bond statistics - structure_dict = ( - system_util.add_bond_lenghts_and_statistics( - structure_dict, updated_json_file_path - ) + structure_dict = system_util.add_bond_lenghts_and_statistics( + structure_dict, updated_json_file_path ) # Add unique bond counts - structure_dict = ( - system_util.add_unique_bond_count_per_bond_type( - structure_dict - ) + structure_dict = system_util.add_unique_bond_count_per_bond_type( + structure_dict ) # Add bond fractions - structure_dict = ( - system_util.add_bond_fractions_per_structure( - structure_dict - ) + structure_dict = system_util.add_bond_fractions_per_structure( + structure_dict ) return structure_dict diff --git a/postprocess/system/system_util.py b/postprocess/system/system_util.py index c60ac82..3fa1813 100644 --- a/postprocess/system/system_util.py +++ b/postprocess/system/system_util.py @@ -9,11 +9,7 @@ def clean_formula(formula): - return ( - formula.replace("~", "") - .replace(" ", "") - .replace("'", "") - ) + return formula.replace("~", "").replace(" ", "").replace("'", "") def clean_structure_type(structure_type): @@ -37,9 +33,7 @@ def parse_data_from_json_and_file(data, cif_directory): for key, site_pairs in data.items(): unique_pairs.append(key) for cif_id, cif_data_list in site_pairs.items(): - cif_file_path = os.path.join( - cif_directory, f"{cif_id}.cif" - ) + cif_file_path = os.path.join(cif_directory, f"{cif_id}.cif") # Get tag information if os.path.exists(cif_file_path): @@ -53,19 +47,13 @@ def parse_data_from_json_and_file(data, cif_directory): ) = cif_parser.get_phase_tag_formula_id_from_third_line( cif_file_path ) - block = cif_parser.get_cif_block( - cif_file_path - ) + block = cif_parser.get_cif_block(cif_file_path) formula = clean_formula( - block.find_value( - "_chemical_formula_structural" - ) + block.find_value("_chemical_formula_structural") ) structure_type = clean_structure_type( - block.find_value( - "_chemical_name_structure_type" - ) + block.find_value("_chemical_name_structure_type") ) # Do not append tag with "rt" if tag_string and tag_string != "rt": @@ -73,17 +61,11 @@ def parse_data_from_json_and_file(data, cif_directory): for pair in cif_data_list: pair["formula"] = formula - pair["structure_type"] = ( - structure_type - ) - unique_structure_types.append( - structure_type - ) + pair["structure_type"] = structure_type + unique_structure_types.append(structure_type) unique_formulas.append(formula) except Exception as e: - print( - f"Failed to process {cif_file_path}: {e}" - ) + print(f"Failed to process {cif_file_path}: {e}") else: print(f"File not found: {cif_file_path}") @@ -115,16 +97,10 @@ def init_structure_data(pairs): } -def init_structure_dict( - unique_structure_types, all_pairs_in_the_system -): - print( - "All pairs in the system:", all_pairs_in_the_system - ) +def init_structure_dict(unique_structure_types, all_pairs_in_the_system): + print("All pairs in the system:", all_pairs_in_the_system) structure_dict = { - structure: init_structure_data( - all_pairs_in_the_system - ) + structure: init_structure_data(all_pairs_in_the_system) for structure in unique_structure_types } @@ -151,28 +127,20 @@ def add_files_and_formula( if structure_type in structure_dict: if ( dataset_id - not in structure_dict[ - structure_type - ]["files"] + not in structure_dict[structure_type]["files"] ): - structure_dict[structure_type][ - "files" - ].append(dataset_id) - structure_dict[structure_type][ - "file_count" - ] += 1 - structure_dict[structure_type][ - "formulas" - ].append( + structure_dict[structure_type]["files"].append( + dataset_id + ) + structure_dict[structure_type]["file_count"] += 1 + structure_dict[structure_type]["formulas"].append( formula ) # Also append the formula return structure_dict -def add_bond_lenghts_and_statistics( - structure_dict, updated_json_file_path -): +def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): json_data = read_json_data(updated_json_file_path) for pair, datasets in json_data.items(): for dataset_id, records in datasets.items(): @@ -182,19 +150,15 @@ def add_bond_lenghts_and_statistics( bond_length = float(record["dist"]) # Update the bond_data for the bond type - bond_data = structure_dict[structure_type][ - "bond_data" - ][bond_type] - bond_data["bond_lengths"].append( - bond_length - ) + bond_data = structure_dict[structure_type]["bond_data"][ + bond_type + ] + bond_data["bond_lengths"].append(bond_length) bond_data["total_bond_count"] += 1 # Calculate average bond length for each structure and bond type for structure, data in structure_dict.items(): - for bond_type, bond_info in data[ - "bond_data" - ].items(): + for bond_type, bond_info in data["bond_data"].items(): bond_lengths = np.array( bond_info["bond_lengths"] ) # Convert bond lengths to a NumPy array for easy calculations @@ -202,15 +166,11 @@ def add_bond_lenghts_and_statistics( bond_info["avg_bond_length"] = np.round( np.mean(bond_lengths), 3 ) - bond_info["std_dev_bond_length"] = ( - np.round( - np.std(bond_lengths, ddof=1), 3 - ) + bond_info["std_dev_bond_length"] = np.round( + np.std(bond_lengths, ddof=1), 3 ) # Using sample standard deviation (ddof=1) - bond_info["variance_bond_length"] = ( - np.round( - np.var(bond_lengths, ddof=1), 3 - ) + bond_info["variance_bond_length"] = np.round( + np.var(bond_lengths, ddof=1), 3 ) # Using sample variance (ddof=1) return structure_dict @@ -228,18 +188,14 @@ def add_unique_bond_count_per_bond_type(structure_dict): ) # Avoid division by zero # Calculate unique bond count for each bond type and add it to the bond data - for bond_type, bond_info in data[ - "bond_data" - ].items(): + for bond_type, bond_info in data["bond_data"].items(): bond_count = bond_info["total_bond_count"] unique_bond_count = ( bond_count / number_of_files ) # Calculate unique bond count per file # Add the calculated unique bond count to the bond data - bond_info["unique_bond_count"] = int( - unique_bond_count - ) + bond_info["unique_bond_count"] = int(unique_bond_count) return structure_dict @@ -252,8 +208,7 @@ def add_bond_fractions_per_structure(structure_dict): for structure, data in structure_dict.items(): bond_data = data.get("bond_data", {}) total_bond_count = sum( - info["total_bond_count"] - for info in bond_data.values() + info["total_bond_count"] for info in bond_data.values() ) if total_bond_count == 0: @@ -263,10 +218,7 @@ def add_bond_fractions_per_structure(structure_dict): bond_fractions = {} for bond_type, info in bond_data.items(): bond_fractions[bond_type] = np.round( - ( - info["total_bond_count"] - / total_bond_count - ), + (info["total_bond_count"] / total_bond_count), 3, ) @@ -276,9 +228,7 @@ def add_bond_fractions_per_structure(structure_dict): return structure_dict -def extract_info_per_structure( - structure_dict, structure_key -): +def extract_info_per_structure(structure_dict, structure_key): """ Extracts formula, bond type labels, and bond fractions for a given structure. @@ -289,9 +239,7 @@ def extract_info_per_structure( ) # Default to ["N/A"] if no formulas are found bond_labels = info["bond_fractions"].keys() - bond_fractions = [ - info["bond_fractions"][bond] for bond in bond_labels - ] + bond_fractions = [info["bond_fractions"][bond] for bond in bond_labels] return (formulas, bond_labels, bond_fractions) @@ -328,9 +276,7 @@ def extract_bond_info_per_formula(formula, structure_dict): # Check if the formula is in the current structure's formula list if formula in structure_info["formulas"]: # Retrieve the bond fraction data for this structure - bond_data = structure_info.get( - "bond_fractions", {} - ) + bond_data = structure_info.get("bond_fractions", {}) bond_fractions_temp = [] for bond, fraction in bond_data.items(): bond_fractions_temp.append(fraction) @@ -344,9 +290,7 @@ def extract_bond_info_per_formula(formula, structure_dict): def get_all_unique_formulas(updated_json_file_path): json_data = read_json_data(updated_json_file_path) - unique_formulas = ( - set() - ) # Use a set to store unique formulas + unique_formulas = set() # Use a set to store unique formulas # Iterate over the outer dictionary for bond_pair, entries in json_data.items(): @@ -356,13 +300,9 @@ def get_all_unique_formulas(updated_json_file_path): # Iterate over the list of dictionaries under each ID for entry in entry_list: formula = entry["formula"] - unique_formulas.add( - formula - ) # Add formula to the set + unique_formulas.add(formula) # Add formula to the set - return list( - unique_formulas - ) # Convert the set back to a list if necessary + return list(unique_formulas) # Convert the set back to a list if necessary def generate_bond_pairs(elements): @@ -398,46 +338,30 @@ def generate_unique_pairs_from_formulas( updated_json_file_path, ): # Get unique formulas - unique_formulas = get_all_unique_formulas( - updated_json_file_path - ) + unique_formulas = get_all_unique_formulas(updated_json_file_path) # Get unique elements - unique_elements = ( - formula_parser.get_unique_elements_from_formulas( - unique_formulas - ) + unique_elements = formula_parser.get_unique_elements_from_formulas( + unique_formulas ) # Sort unique elements by Mendeeleve - sorted_unique_elements = sort.sort_by_mendeleev( - unique_elements - ) - possible_bond_pairs = generate_bond_pairs( - sorted_unique_elements - ) + sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) + possible_bond_pairs = generate_bond_pairs(sorted_unique_elements) return possible_bond_pairs def get_is_single_binary(json_file_path): - unique_formulas = get_all_unique_formulas( - json_file_path - ) + unique_formulas = get_all_unique_formulas(json_file_path) return ( - len( - formula_parser.get_unique_elements_from_formulas( - unique_formulas - ) - ) + len(formula_parser.get_unique_elements_from_formulas(unique_formulas)) == 2 ) def get_is_double_binary(json_file_path): # Retrieve all unique formulas from the JSON file. - unique_formulas = get_all_unique_formulas( - json_file_path - ) + unique_formulas = get_all_unique_formulas(json_file_path) # Check if all formulas are binary compounds. is_all_binary = all( @@ -447,9 +371,7 @@ def get_is_double_binary(json_file_path): # Get the count of unique elements across all unique formulas. unique_elements_count = len( - formula_parser.get_unique_elements_from_formulas( - unique_formulas - ) + formula_parser.get_unique_elements_from_formulas(unique_formulas) ) # Return True if all compounds are binary and exactly three unique elements exist. @@ -457,9 +379,7 @@ def get_is_double_binary(json_file_path): def get_is_ternary(json_file_path): - unique_formulas = get_all_unique_formulas( - json_file_path - ) + unique_formulas = get_all_unique_formulas(json_file_path) return all( formula_parser.get_num_element(formula) == 3 for formula in unique_formulas @@ -467,17 +387,13 @@ def get_is_ternary(json_file_path): def get_is_binary_ternary_combined(json_file_path): - unique_formulas_with_tags = get_all_unique_formulas( - json_file_path - ) + unique_formulas_with_tags = get_all_unique_formulas(json_file_path) clean_formulas = [ - formula.split("_")[0] - for formula in unique_formulas_with_tags + formula.split("_")[0] for formula in unique_formulas_with_tags ] element_counts = [ - formula_parser.get_num_element(formula) - for formula in clean_formulas + formula_parser.get_num_element(formula) for formula in clean_formulas ] return 2 in element_counts and 3 in element_counts diff --git a/postprocess/writer.py b/postprocess/writer.py index 325d075..a8ad048 100644 --- a/postprocess/writer.py +++ b/postprocess/writer.py @@ -19,20 +19,14 @@ def write_summary_and_missing_pairs( - directory_path: The path to the directory where the summary file savde. """ - file_path = os.path.join( - dir_path, "output", text_filename - ) + file_path = os.path.join(dir_path, "output", text_filename) # Step 1: Collect data data = [] for pair, files in dist_mix_pair_dict.items(): - distances = sorted( - float(info["dist"]) for info in files.values() - ) + distances = sorted(float(info["dist"]) for info in files.values()) count = len(distances) - dists = ", ".join( - f"{distance:.3f}" for distance in distances - ) + dists = ", ".join(f"{distance:.3f}" for distance in distances) data.append((pair, count, dists)) # Step 2: Sort the data first by count (descending) then by pair name @@ -42,9 +36,7 @@ def write_summary_and_missing_pairs( with open(file_path, "w", encoding="utf-8") as file: file.write("Summary:\n") for pair, count, dists in sorted_data: - file.write( - f"Pair: {pair}, Count: {count} Distances: {dists}\n" - ) + file.write(f"Pair: {pair}, Count: {count} Distances: {dists}\n") # x[0][0] - use 1st cha of the first element # x[0] - use the first element to sort @@ -61,9 +53,7 @@ def write_summary_and_missing_pairs( file.write(f"{atom_1}-{atom_2}\n") # print((f"{atom_1}-{atom_2}")) - print( - f"Summary and missing pairs .txt saved to {file_path}" - ) + print(f"Summary and missing pairs .txt saved to {file_path}") def write_summary_and_missing_pairs_with_element_dict( @@ -82,26 +72,18 @@ def write_summary_and_missing_pairs_with_element_dict( - directory_path: The path to the directory where the summary file savde. """ - file_path = os.path.join( - dir_path, "output", text_filename - ) + file_path = os.path.join(dir_path, "output", text_filename) # Step 1: Collect data data = [] for pair, files in dist_mix_pair_dict.items(): distances = [] for file_infos in files.values(): - for ( - info - ) in ( - file_infos - ): # Access each list in the dictionary + for info in file_infos: # Access each list in the dictionary distances.append(float(info["dist"])) distances = sorted(distances) count = len(distances) - dists = ", ".join( - f"{distance:.3f}" for distance in distances - ) + dists = ", ".join(f"{distance:.3f}" for distance in distances) data.append((pair, count, dists)) # Step 2: Sort the data first by count (descending) then by pair name @@ -112,9 +94,7 @@ def write_summary_and_missing_pairs_with_element_dict( # print("\nMissing pairs:") file.write("Summary:\n") for pair, count, dists in sorted_data: - file.write( - f"Pair: {pair}, Count: {count}, Distances: {dists}\n" - ) + file.write(f"Pair: {pair}, Count: {count}, Distances: {dists}\n") file.write("\nMissing pairs:\n") missing_pairs_sorted = sorted( @@ -126,6 +106,4 @@ def write_summary_and_missing_pairs_with_element_dict( file.write(f"{atom_1}-{atom_2}\n") # print((f"{atom_1}-{atom_2}")) - print( - f"\nSummary and missing pairs saved to {file_path}" - ) + print(f"\nSummary and missing pairs saved to {file_path}") diff --git a/preprocess/cif_editor.py b/preprocess/cif_editor.py index 638eff8..ce868e7 100644 --- a/preprocess/cif_editor.py +++ b/preprocess/cif_editor.py @@ -15,9 +15,7 @@ def preprocess_cif_file_on_label_element(file_path): compound_formula, _, _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line( - file_path - ) + ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) # Get lines in _atom_site_occupancy only modified_lines = [] @@ -29,16 +27,12 @@ def preprocess_cif_file_on_label_element(file_path): raise RuntimeError("Could not find atom site loop.") if num_element_labels < 1: - raise RuntimeError( - "Wrong number of values in the loop" - ) + raise RuntimeError("Wrong number of values in the loop") for line in content_lines: line = line.strip() site_label, atom_type_symbol = line.split()[:2] - atom_type_from_label = cif_parser.get_atom_type( - site_label - ) + atom_type_from_label = cif_parser.get_atom_type(site_label) """ Type 8. @@ -51,29 +45,21 @@ def preprocess_cif_file_on_label_element(file_path): if "," in site_label: site_label_original = site_label # Get 'Er1In3B' - site_label = site_label.replace(",", "").split( - " " - )[0] + site_label = site_label.replace(",", "").split(" ")[0] # Get ['Er', 'Co', 'In'] - elements = re.findall( - "[A-Z][a-z]*", compound_formula - ) + elements = re.findall("[A-Z][a-z]*", compound_formula) # Filter out labels containing elements from compound_formula # Er1In3B is filtered to 13B for element in elements: if element in site_label: - site_label = site_label.replace( - element, "" - ) + site_label = site_label.replace(element, "") # Combine stripped_site_label with element modified_label = atom_type_symbol + site_label - line = line.replace( - site_label_original, modified_label - ) + line = line.replace(site_label_original, modified_label) is_cif_file_updated = True """ @@ -93,15 +79,11 @@ def preprocess_cif_file_on_label_element(file_path): ): # Uppercase the last character modified_label = ( - site_label[0] - + site_label[1] - + site_label[2].upper() + site_label[0] + site_label[1] + site_label[2].upper() ) # Modify the label - line = line.replace( - site_label, modified_label - ) # Modify the line + line = line.replace(site_label, modified_label) # Modify the line is_cif_file_updated = True if atom_type_symbol != atom_type_from_label: @@ -123,9 +105,7 @@ def preprocess_cif_file_on_label_element(file_path): new_label = site_label.replace( atom_type_from_label, atom_type_symbol ) - line = line.replace( - site_label, new_label - ) # Modify the line + line = line.replace(site_label, new_label) # Modify the line is_cif_file_updated = True """ @@ -143,9 +123,7 @@ def preprocess_cif_file_on_label_element(file_path): new_label = site_label.replace( atom_type_from_label, atom_type_symbol ) - line = line.replace( - site_label, new_label - ) # Modify the line + line = line.replace(site_label, new_label) # Modify the line is_cif_file_updated = True """ @@ -154,10 +132,7 @@ def preprocess_cif_file_on_label_element(file_path): R Nd 2 a 0 0 0 1 -> Nd Nd 2 a 0 0 0 1 """ - if ( - len(site_label) == 1 - and site_label[-1].isalpha() - ): + if len(site_label) == 1 and site_label[-1].isalpha(): new_label = site_label.replace( atom_type_from_label, atom_type_symbol ) @@ -174,18 +149,13 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[-1].isalpha() and site_label[-2].isalpha() ): - if ( - site_label.lower() - not in atom_type_symbol.lower() - ): + if site_label.lower() not in atom_type_symbol.lower(): # print(atom_type_label.lower(), atom_type_symbol.lower()) # Do not use get_atom_type since replace the entire label new_label = site_label.replace( site_label, atom_type_symbol ) - line = line.replace( - site_label, new_label - ) + line = line.replace(site_label, new_label) is_cif_file_updated = True """ @@ -200,21 +170,15 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[1].isalpha() and site_label[2].isdigit() ): - first_two_label_characters = ( - site_label[0] + site_label[1] - ) + first_two_label_characters = site_label[0] + site_label[1] if ( first_two_label_characters.lower() == atom_type_symbol.lower() ): modified_label = ( - site_label[0] - + site_label[1].lower() - + site_label[2] - ) - line = line.replace( - site_label, modified_label + site_label[0] + site_label[1].lower() + site_label[2] ) + line = line.replace(site_label, modified_label) is_cif_file_updated = True """ @@ -230,21 +194,15 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[2].isdigit() and site_label[3].isalpha() ): - first_two_label_characters = ( - site_label[0] + site_label[1] - ) + first_two_label_characters = site_label[0] + site_label[1] if ( first_two_label_characters.lower() != atom_type_symbol.lower() ): modified_label = ( - atom_type_symbol - + site_label[2] - + site_label[3] - ) - line = line.replace( - site_label, modified_label + atom_type_symbol + site_label[2] + site_label[3] ) + line = line.replace(site_label, modified_label) is_cif_file_updated = True """ @@ -258,19 +216,13 @@ def preprocess_cif_file_on_label_element(file_path): and site_label[1].isalpha() and site_label[2].isdigit() ): - first_two_label_characters = ( - site_label[0] + site_label[1] - ) + first_two_label_characters = site_label[0] + site_label[1] if ( first_two_label_characters.lower() != atom_type_symbol.lower() ): - modified_label = ( - atom_type_symbol + site_label[2] - ) - line = line.replace( - site_label, modified_label - ) + modified_label = atom_type_symbol + site_label[2] + line = line.replace(site_label, modified_label) is_cif_file_updated = True modified_lines.append(line + "\n") @@ -286,9 +238,7 @@ def preprocess_cif_file_on_label_element(file_path): file_path, "_atom_site_occupancy" ) # Replace the specific section in original_lines with modified_lines - original_lines[start_index:end_index] = ( - modified_lines - ) + original_lines[start_index:end_index] = modified_lines # Write the modified content back to the file with open(file_path, "w") as f: diff --git a/preprocess/cif_parser.py b/preprocess/cif_parser.py index 804351d..920a9fe 100755 --- a/preprocess/cif_parser.py +++ b/preprocess/cif_parser.py @@ -52,12 +52,10 @@ def get_unit_cell_lengths_angles(block): ] lengths = [ - remove_string_braket(block.find_value(key)) - for key in keys_lengths + remove_string_braket(block.find_value(key)) for key in keys_lengths ] angles = [ - remove_string_braket(block.find_value(key)) - for key in keys_angles + remove_string_braket(block.find_value(key)) for key in keys_angles ] return tuple(lengths + angles) @@ -78,9 +76,7 @@ def get_loop_values(block, loop_tags): Retrieve a list of predefined loop tags for atomic site description. """ - loop_values = [ - block.find_loop(tag) for tag in loop_tags - ] + loop_values = [block.find_loop(tag) for tag in loop_tags] # Check for zero or missing coordinates if ( @@ -98,9 +94,7 @@ def get_cell_lenghts_angles_rad(CIF_block): Processes CIF block to retrieve cell dimensions and angles. """ # Extract cell dimensions and angles from CIF block - cell_lengths_angles = get_unit_cell_lengths_angles( - CIF_block - ) + cell_lengths_angles = get_unit_cell_lengths_angles(CIF_block) ( cell_len_a, cell_len_b, @@ -111,10 +105,8 @@ def get_cell_lenghts_angles_rad(CIF_block): ) = cell_lengths_angles # Convert angles from degrees to radians - alpha_rad, beta_rad, gamma_rad = ( - get_radians_from_degrees( - [alpha_deg, beta_deg, gamma_deg] - ) + alpha_rad, beta_rad, gamma_rad = get_radians_from_degrees( + [alpha_deg, beta_deg, gamma_deg] ) # Store angles in radians and cell lengths in a list @@ -135,9 +127,7 @@ def get_unique_element_list(cif_loop_values): """ Get a list of unique elements from loop values. """ - num_atom_labels = get_num_of_atom_labels( - cif_loop_values - ) + num_atom_labels = get_num_of_atom_labels(cif_loop_values) element_list = [] for i in range(num_atom_labels): element = cif_loop_values[1][i] @@ -149,9 +139,7 @@ def get_atom_label_list(cif_loop_values): """ Get a list of atom labels from loop values. """ - num_atom_labels = get_num_of_atom_labels( - cif_loop_values - ) + num_atom_labels = get_num_of_atom_labels(cif_loop_values) label_list = [] for i in range(num_atom_labels): element = cif_loop_values[0][i] @@ -181,9 +169,7 @@ def get_atom_info(cif_loop_values, i): Get atom information (label, occupancy, coordinates) for the i-th atom. """ label = cif_loop_values[0][i] - occupancy = float( - remove_string_braket(cif_loop_values[7][i]) - ) + occupancy = float(remove_string_braket(cif_loop_values[7][i])) coordinates = ( remove_string_braket(cif_loop_values[4][i]), remove_string_braket(cif_loop_values[5][i]), @@ -198,27 +184,19 @@ def get_cif_loop_value_dict(cif_loop_values): Create a dictionary containing CIF loop values organized by atom label. """ cif_loop_value_dict = {} - num_of_atom_labels = get_num_of_atom_labels( - cif_loop_values - ) + num_of_atom_labels = get_num_of_atom_labels(cif_loop_values) for i in range(num_of_atom_labels): - label, occupancy, coordinates = get_atom_info( - cif_loop_values, i - ) + label, occupancy, coordinates = get_atom_info(cif_loop_values, i) cif_loop_value_dict[label] = {} cif_loop_value_dict[label]["occupancy"] = occupancy - cif_loop_value_dict[label][ - "coordinates" - ] = coordinates + cif_loop_value_dict[label]["coordinates"] = coordinates return cif_loop_value_dict # Index is one lower than the actual line number -def get_line_start_end_line_indexes( - file_path, start_keyword -): +def get_line_start_end_line_indexes(file_path, start_keyword): """ Finds the starting and ending indexes of the lines in atom_site_loop """ @@ -248,10 +226,8 @@ def get_line_start_end_line_indexes( def get_loop_content(file_path, start_keyword): - start_index, end_index = ( - get_line_start_end_line_indexes( - file_path, start_keyword - ) + start_index, end_index = get_line_start_end_line_indexes( + file_path, start_keyword ) if start_index is None or end_index is None: @@ -296,18 +272,14 @@ def get_phase_tag_formula_id_from_third_line(file_path): # Split based on '#' and filter out empty strings third_line_parts = [ - part.strip() - for part in third_line.split("#") - if part.strip() + part.strip() for part in third_line.split("#") if part.strip() ] compound_phase = third_line_parts[0] compound_formala_tag = third_line_parts[1] compound_id = third_line_parts[2] - compound_formula, tags = extract_formula_and_tag( - compound_formala_tag - ) + compound_formula, tags = extract_formula_and_tag(compound_formala_tag) return ( compound_phase, compound_formula, diff --git a/preprocess/cif_parser_handler.py b/preprocess/cif_parser_handler.py index 9f33629..0a78f6e 100644 --- a/preprocess/cif_parser_handler.py +++ b/preprocess/cif_parser_handler.py @@ -14,12 +14,8 @@ def get_cif_info(file_path): cell_lengths, cell_angles_rad, ) = cif_parser.get_cell_lenghts_angles_rad(cif_block) - cif_loop_values = cif_parser.get_loop_values( - cif_block, loop_tags - ) - all_coords_list = supercell.get_coords_list( - cif_block, cif_loop_values - ) + cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) + all_coords_list = supercell.get_coords_list(cif_block, cif_loop_values) ( all_points, unique_labels, @@ -46,9 +42,7 @@ def get_cif_loop_values(file_path: str) -> list: """ loop_tags = cif_parser.get_loop_tags() cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values( - cif_block, loop_tags - ) + cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) return cif_loop_values @@ -70,9 +64,7 @@ def get_folder_and_files_info( folder_name = os.path.basename(folder_info) filtered_folder_name = f"{folder_name}_filter_dist_min" - filtered_folder = os.path.join( - folder_info, filtered_folder_name - ) + filtered_folder = os.path.join(folder_info, filtered_folder_name) files_lst = [ os.path.join(folder_info, file) for file in os.listdir(folder_info) diff --git a/preprocess/format.py b/preprocess/format.py index ea1b5ff..3187470 100644 --- a/preprocess/format.py +++ b/preprocess/format.py @@ -11,18 +11,10 @@ def preprocess_move_files_based_on_format_error(dir_path): dir_name = os.path.basename(dir_path) # Define the directory paths for different error types - dir_path_bad_cif = os.path.join( - dir_path, f"{dir_name}_error_format" - ) - dir_path_bad_op = os.path.join( - dir_path, f"{dir_name}_error_op" - ) - dir_path_bad_coords = os.path.join( - dir_path, f"{dir_name}_error_coords" - ) - dir_path_bad_label = os.path.join( - dir_path, f"{dir_name}_error_label" - ) + dir_path_bad_cif = os.path.join(dir_path, f"{dir_name}_error_format") + dir_path_bad_op = os.path.join(dir_path, f"{dir_name}_error_op") + dir_path_bad_coords = os.path.join(dir_path, f"{dir_name}_error_coords") + dir_path_bad_label = os.path.join(dir_path, f"{dir_name}_error_label") dir_path_bad_third_line = os.path.join( dir_path, f"{dir_name}_error_third_line" ) @@ -49,19 +41,11 @@ def preprocess_move_files_based_on_format_error(dir_path): filename = os.path.basename(file_path) try: - cif_editor.preprocess_cif_file_by_removing_author_loop( - file_path - ) - cif_editor.preprocess_cif_file_on_label_element( - file_path - ) - cif_parser.get_phase_tag_formula_id_from_third_line( - file_path - ) + cif_editor.preprocess_cif_file_by_removing_author_loop(file_path) + cif_editor.preprocess_cif_file_on_label_element(file_path) + cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - print( - f"Preprocessed {filename} ({idx} out of {total_files})" - ) + print(f"Preprocessed {filename} ({idx} out of {total_files})") # Apply operations that would be done in practice cif_block = cif_parser.get_cif_block(file_path) cif_loop_values = cif_parser.get_loop_values( @@ -70,9 +54,7 @@ def preprocess_move_files_based_on_format_error(dir_path): all_coords_list = supercell.get_coords_list( cif_block, cif_loop_values ) - supercell.get_points_and_labels( - all_coords_list, cif_loop_values - ) + supercell.get_points_and_labels(all_coords_list, cif_loop_values) except Exception as e: error_message = str(e) @@ -91,61 +73,39 @@ def preprocess_move_files_based_on_format_error(dir_path): in error_message ): os.makedirs(dir_path_bad_op, exist_ok=True) - debug_filename = os.path.join( - dir_path_bad_op, filename - ) + debug_filename = os.path.join(dir_path_bad_op, filename) os.rename(file_path, debug_filename) num_files_bad_op += 1 - elif ( - "Wrong number of values in the loop" - in error_message - ): + elif "Wrong number of values in the loop" in error_message: os.makedirs(dir_path_bad_cif, exist_ok=True) - debug_filename = os.path.join( - dir_path_bad_cif, filename - ) + debug_filename = os.path.join(dir_path_bad_cif, filename) os.rename(file_path, debug_filename) num_files_bad_cif += 1 - elif ( - "Missing atomic coordinates" - in error_message - ): - os.makedirs( - dir_path_bad_coords, exist_ok=True - ) - debug_filename = os.path.join( - dir_path_bad_coords, filename - ) + elif "Missing atomic coordinates" in error_message: + os.makedirs(dir_path_bad_coords, exist_ok=True) + debug_filename = os.path.join(dir_path_bad_coords, filename) os.rename(file_path, debug_filename) num_files_bad_coords += 1 elif ( "Different elements found in atom site and label" in error_message ): - os.makedirs( - dir_path_bad_label, exist_ok=True - ) - debug_filename = os.path.join( - dir_path_bad_label, filename - ) + os.makedirs(dir_path_bad_label, exist_ok=True) + debug_filename = os.path.join(dir_path_bad_label, filename) os.rename(file_path, debug_filename) num_files_bad_label += 1 elif ( "The CIF file is wrongly formatted in the third line" in error_message ): - os.makedirs( - dir_path_bad_third_line, exist_ok=True - ) + os.makedirs(dir_path_bad_third_line, exist_ok=True) debug_filename = os.path.join( dir_path_bad_third_line, filename ) os.rename(file_path, debug_filename) num_files_bad_third_line += 1 else: - os.makedirs( - dir_path_bad_other_error, exist_ok=True - ) + os.makedirs(dir_path_bad_other_error, exist_ok=True) debug_filename = os.path.join( dir_path_bad_other_error, filename ) @@ -155,24 +115,14 @@ def preprocess_move_files_based_on_format_error(dir_path): # Display the number of files moved to each folder print("\nSUMMARY") - print( - f"# of files moved to 'error_op' folder: {num_files_bad_op}" - ) - print( - f"# of files moved to 'error_format' folder: {num_files_bad_cif}" - ) - print( - f"# of files moved to 'error_coords' folder: {num_files_bad_coords}" - ) - print( - f"# of files moved to 'error_label' folder: {num_files_bad_label}" - ) + print(f"# of files moved to 'error_op' folder: {num_files_bad_op}") + print(f"# of files moved to 'error_format' folder: {num_files_bad_cif}") + print(f"# of files moved to 'error_coords' folder: {num_files_bad_coords}") + print(f"# of files moved to 'error_label' folder: {num_files_bad_label}") print( f"# of files moved to 'error_third_line' folder: {num_files_bad_third_line}" ) - print( - f"# of files moved to 'error_others' folder: {num_files_bad_others}" - ) + print(f"# of files moved to 'error_others' folder: {num_files_bad_others}") df_errors = pd.DataFrame(file_errors) @@ -180,6 +130,4 @@ def preprocess_move_files_based_on_format_error(dir_path): if len(df_errors) > 1: # Use the save_to_csv_directory function to save the DataFrame - folder.save_to_csv_directory( - dir_path, df_errors, "error_log" - ) + folder.save_to_csv_directory(dir_path, df_errors, "error_log") diff --git a/preprocess/supercell.py b/preprocess/supercell.py index 896c39f..30f366c 100755 --- a/preprocess/supercell.py +++ b/preprocess/supercell.py @@ -50,9 +50,7 @@ def calculate_dist(point1, point2, cell_lengths, angles): ) # Calculate squared distance - result = ( - dx_sq + dy_sq + dz_sq + cross_x + cross_y + cross_z - ) + result = dx_sq + dy_sq + dz_sq + cross_x + cross_y + cross_z # Calculate Euclidean distance distance = np.sqrt(result) @@ -72,9 +70,7 @@ def shift_and_append_points( # Method 3 - +-1 +-1 +-1 shifts if is_flatten_points_only: shifts = np.array([[0, 0, 0]]) - shifted_points = ( - points[:, None, :] + shifts[None, :, :] - ) + shifted_points = points[:, None, :] + shifts[None, :, :] all_points = [] for point_group in shifted_points: for point in point_group: @@ -118,9 +114,7 @@ def shift_and_append_points( ] ) - shifted_points = ( - points[:, None, :] + shifts[None, :, :] - ) + shifted_points = points[:, None, :] + shifts[None, :, :] all_points = [] for point_group in shifted_points: for point in point_group: @@ -142,25 +136,17 @@ def get_coords_list(block, loop_values): loop_length = len(loop_values[0]) coords_list = [] for i in range(loop_length): - atom_site_x = cif_parser.remove_string_braket( - loop_values[4][i] - ) - atom_site_y = cif_parser.remove_string_braket( - loop_values[5][i] - ) - atom_site_z = cif_parser.remove_string_braket( - loop_values[6][i] - ) + atom_site_x = cif_parser.remove_string_braket(loop_values[4][i]) + atom_site_y = cif_parser.remove_string_braket(loop_values[5][i]) + atom_site_z = cif_parser.remove_string_braket(loop_values[6][i]) atom_site_label = loop_values[0][i] - coords_after_symmetry_operations = ( - get_coords_after_sym_operations( - block, - float(atom_site_x), - float(atom_site_y), - float(atom_site_z), - atom_site_label, - ) + coords_after_symmetry_operations = get_coords_after_sym_operations( + block, + float(atom_site_x), + float(atom_site_y), + float(atom_site_z), + atom_site_label, ) coords_list.append(coords_after_symmetry_operations) @@ -178,9 +164,7 @@ def get_coords_after_sym_operations( Generates a list of coordinates for each atom site """ all_coords = set() - for operation in block.find_loop( - "_space_group_symop_operation_xyz" - ): + for operation in block.find_loop("_space_group_symop_operation_xyz"): operation = operation.replace("'", "") try: op = gemmi.Op(operation) @@ -195,14 +179,10 @@ def get_coords_after_sym_operations( new_y = round(new_y, 5) new_z = round(new_z, 5) - all_coords.add( - (new_x, new_y, new_z, atom_site_label) - ) + all_coords.add((new_x, new_y, new_z, atom_site_label)) except RuntimeError as e: - print( - f"Skipping operation '{operation}': {str(e)}" - ) + print(f"Skipping operation '{operation}': {str(e)}") raise RuntimeError( "An error occurred while processing symmetry operation" ) from e @@ -211,12 +191,7 @@ def get_coords_after_sym_operations( def flatten_original_coordinates(all_coords): - points = np.array( - [ - list(map(float, coord[:-1])) - for coord in all_coords - ] - ) + points = np.array([list(map(float, coord[:-1])) for coord in all_coords]) return points @@ -252,10 +227,7 @@ def get_points_and_labels( if atom_site_type in atom_site_label: continue - if ( - cif_parser.get_atom_type(atom_site_label) - != atom_site_type - ): + if cif_parser.get_atom_type(atom_site_label) != atom_site_type: raise RuntimeError( "Different elements found in atom site and label" ) @@ -280,9 +252,7 @@ def calc_dist_two_cart_points(point1, point2): return distance -def fractional_to_cartesian( - fractional_coords, cell_lengths, rad_angles -): +def fractional_to_cartesian(fractional_coords, cell_lengths, rad_angles): """ Converts fractional coordinates to Cartesian coordinates using cell lengths and angles. @@ -317,9 +287,7 @@ def fractional_to_cartesian( [ 0, b * sin_gamma, - c - * (cos_alpha - cos_beta * cos_gamma) - / sin_gamma, + c * (cos_alpha - cos_beta * cos_gamma) / sin_gamma, ], [0, 0, volume / (a * b * sin_gamma)], ] @@ -332,7 +300,5 @@ def fractional_to_cartesian( :, np.newaxis ] # Convert to column vector if necessary - cartesian_coords = np.dot( - matrix, fractional_coords - ).flatten() + cartesian_coords = np.dot(matrix, fractional_coords).flatten() return cartesian_coords diff --git a/preprocess/supercell_handler.py b/preprocess/supercell_handler.py index 4cfa91f..9970374 100644 --- a/preprocess/supercell_handler.py +++ b/preprocess/supercell_handler.py @@ -4,12 +4,8 @@ def get_flattened_points_from_unitcell(file_path): loop_tags = cif_parser.get_loop_tags() cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values( - cif_block, loop_tags - ) - all_coords_list = supercell.get_coords_list( - cif_block, cif_loop_values - ) + cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) + all_coords_list = supercell.get_coords_list(cif_block, cif_loop_values) points, _, _ = supercell.get_points_and_labels( all_coords_list, cif_loop_values, diff --git a/rad_value.py b/rad_value.py deleted file mode 100644 index 977592b..0000000 --- a/rad_value.py +++ /dev/null @@ -1,67 +0,0 @@ -import pandas as pd - - -rad_data = { - "Si": [1.176, 1.316], - "Sc": [1.641, 1.620], - "Fe": [1.242, 1.260], - "Co": [1.250, 1.252], - "Ni": [1.246, 1.244], - "Ga": [1.243, 1.408], - "Ge": [1.225, 1.366], - "Y": [1.783, 1.797], - "Ru": [1.324, 1.336], - "Rh": [1.345, 1.342], - "Pd": [1.376, 1.373], - "In": [1.624, 1.660], - "Sn": [1.511, 1.620], - "Sb": [1.434, 1.590], - "La": [1.871, 1.871], - "Ce": [1.819, 1.818], - "Pr": [1.820, 1.824], - "Nd": [1.813, 1.818], - "Sm": [1.793, 1.850], - "Eu": [1.987, 2.084], - "Gd": [1.787, 1.795], - "Tb": [1.764, 1.773], - "Dy": [1.752, 1.770], - "Ho": [1.745, 1.761], - "Er": [1.734, 1.748], - "Tm": [1.726, 1.743], - "Yb": [1.939, 1.933], - "Lu": [1.718, 1.738], - "Os": [1.337, 1.350], - "Ir": [1.356, 1.355], - "Pt": [1.387, 1.385], - "Th": [1.798, 1.795], - "U": [1.377, 1.51], - "Al": [1.310, 1.310], - "Mo": [1.362, 1.386], - "Hf": [1.5635, 1.585], - "Ta": [1.430, 1.457], -} - - -# Prepare a list to hold all data -data_for_excel = [] - -# Convert the dictionary to a list of dictionaries suitable for DataFrame -for element, values in rad_data.items(): - data_for_excel.append( - { - "Element": element, - "First Value": values[0], - "Second Value": values[1], - } - ) - -# Create a DataFrame -df = pd.DataFrame(data_for_excel) - -# Define the Excel file name -excel_file_name = "element_values.xlsx" - -# Write the DataFrame to an Excel file -df.to_excel(excel_file_name, index=False, engine="openpyxl") - -print(f"Data successfully written to {excel_file_name}") diff --git a/requirements.txt b/requirements.txt index 54f02e6..70ca11d 100644 --- a/requirements.txt +++ b/requirements.txt @@ -5,4 +5,6 @@ numpy==1.26.4 openpyxl==3.1.2 pandas==2.2.1 scipy==1.12.0 -sympy==1.12 \ No newline at end of file +sympy==1.12 +cifkit==0.20 +pyvista==0.43.9 \ No newline at end of file diff --git a/run/coordination.py b/run/coordination.py index 2652e95..eb5ed44 100644 --- a/run/coordination.py +++ b/run/coordination.py @@ -1,131 +1,113 @@ from util import folder, prompt import pandas as pd -from cifkit import Cif, CifEnsemble +from cifkit import Cif from cifkit.utils import string_parser import numpy as np def run_coordination(script_path): - dir_names_with_cif = folder.get_cif_dir_names( - script_path - ) + dir_names_with_cif = folder.get_cif_dir_names(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_cif, ".cif" ) - process_each_folder(selected_dirs) - + process_folders(selected_dirs) -def process_each_folder(selected_dirs): +def process_folders(selected_dirs): num_selected_dirs = len(selected_dirs) - for idx, dir_name in enumerate( - selected_dirs.values(), start=1 - ): - output_dir = folder.create_folder_under_output_dir(dir_name, "coordination") - prompt.echo_folder_progress( - idx, dir_name, num_selected_dirs - - ) - # Initialize the CIF ensemble - cif_ensemble = CifEnsemble(dir_name) - file_paths = cif_ensemble.file_paths - - # Get radius data - df = pd.read_excel("radii.xlsx", sheet_name="data") - - # Create an Excel writer object - writer = pd.ExcelWriter( - f"{output_dir}/{dir_name}_CN_connections.xlsx", engine="openpyxl" - ) - - # Process each file - for file_path in file_paths: - cif = Cif(file_path) - connection_data = ( - cif.CN_connections_by_best_methods - ) - - # Create a list to store - all_data_for_excel = [] - - # Iterate over connection data and collect information - for ( - label, - connections, - ) in connection_data.items(): - ref_element = ( - string_parser.get_atom_type_from_label( - label - ) - ) - ref_element_rad = df.loc[ - df["Element"] == ref_element, "Radius" - ].values[0] + for idx, dir_path in enumerate(selected_dirs.values(), start=1): + prompt.echo_folder_progress(idx, dir_path, num_selected_dirs) + process_each_folder(dir_path) - is_ref_element_text_written = False - for connection in connections: - # Append a row for each connection - other_label = connection[0] - dist = connection[1] +def process_each_folder(dir_path): + file_paths = folder.get_file_path_list(dir_path) - other_element = string_parser.get_atom_type_from_label( - other_label - ) - other_element_rad = df.loc[ - df["Element"] == other_element, - "Radius", - ].values[0] + output_dir = folder.create_folder_under_output_dir( + dir_path, "coordination" + ) + # Create an Excel writer object + writer = pd.ExcelWriter( + f"{output_dir}/CN_connections.xlsx", + engine="openpyxl", + ) + + # Process each file + for file_path in file_paths: + cif = Cif(file_path) + connection_data = cif.CN_connections_by_best_methods + + # Create a list to store + all_data_for_excel = [] + + # Iterate over connection data and collect information + for ( + label, + connections, + ) in connection_data.items(): + ref_element = string_parser.get_atom_type_from_label(label) + ref_element_rad = get_radius(ref_element) + + # Used to add an empty row after a label + is_ref_element_text_written = False + + for connection in connections: + # Append a row for each connection + other_label = connection[0] + dist = connection[1] + + other_element = string_parser.get_atom_type_from_label( + other_label + ) + other_element_rad = get_radius(other_element) - rad_sum = ( - ref_element_rad + other_element_rad + rad_sum = ref_element_rad + other_element_rad + delta_percent = np.round( + (float(dist) - rad_sum) * 100 / rad_sum, + 3, + ) + if not is_ref_element_text_written: + all_data_for_excel.append( + { + "Reference_label": label, + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": delta_percent, + } + ) + else: + all_data_for_excel.append( + { + "Reference_label": "", + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": delta_percent, + } ) - if not is_ref_element_text_written: - all_data_for_excel.append( - { - "Reference_label": label, - "Other_label": other_label, - "Distance_Å": dist, - "∆ (%)": np.round( - (float(dist) - rad_sum) - * 100 - / rad_sum, - 3, - ), - } - ) - else: - all_data_for_excel.append( - { - "Reference_label": "", - "Other_label": other_label, - "Distance_Å": dist, - "∆ (%)": np.round( - (float(dist) - rad_sum) - * 100 - / rad_sum, - 3, - ), - } - ) - is_ref_element_text_written = True - - # Add an empty row after each label's connections - all_data_for_excel.append({}) - - # Convert the list of dictionaries to a DataFrame - df_temp = pd.DataFrame(all_data_for_excel) - - # Get the formula from the CIF and use it as sheet name - sheet_name = cif.formula - - # Save the DataFrame to a separate sheet in the Excel file - df_temp.to_excel( - writer, sheet_name=sheet_name, index=False - ) - - # Save the Excel file - writer._save() - print( - f"Data successfully written {output_dir}.xlsx" - ) + is_ref_element_text_written = True + + # Add an empty row after each label's connections + all_data_for_excel.append({}) + + # Convert the list of dictionaries to a DataFrame + df_temp = pd.DataFrame(all_data_for_excel) + + # Get the formula from the CIF and use it as sheet name + sheet_name = cif.file_name_without_ext + "_" + cif.formula + + # Save the DataFrame to a separate sheet in the Excel file + df_temp.to_excel(writer, sheet_name=sheet_name, index=False) + + # Save the Excel file + writer._save() + print(f"Data successfully written {output_dir}.xlsx") + + +def get_radius(ref_element, filename="radii.xlsx", sheet_name="data"): + # Read the Excel file into a DataFrame + df = pd.read_excel(filename, sheet_name=sheet_name) + + # Filter the DataFrame to get the radius for the reference element + ref_element_rad = df.loc[df["Element"] == ref_element, "Radius"].values[0] + + return ref_element_rad diff --git a/run/site.py b/run/site.py index 6dd2fd7..80ba0a4 100644 --- a/run/site.py +++ b/run/site.py @@ -13,59 +13,25 @@ ) from util import folder, prompt from filter import occupancy -from run import coordination def run_site_analysis( script_path, - is_iteractive_mode=True, - given_dir_path=None, ): """Runs the bond extraction procedure""" prompt.prompt_site_analysis_intro() - dir_names_with_cif = None - selected_dirs = None - - if is_iteractive_mode: - dir_names_with_cif = folder.get_cif_dir_names( - script_path - ) - - # If no folders containing .cif files found, exit - if not dir_names_with_cif: - return - - selected_dirs = ( - prompt.get_user_input_folder_processing( - dir_names_with_cif, ".cif" - ) - ) - - if not is_iteractive_mode: - given_dir_path - selected_dirs = {1: given_dir_path} + dir_names_with_cif = folder.get_cif_dir_names(script_path) + selected_dirs = prompt.get_user_input_folder_processing( + dir_names_with_cif, ".cif" + ) num_selected_dirs = len(selected_dirs) - for idx, dir_name in enumerate( - selected_dirs.values(), start=1 - ): + for idx, dir_name in enumerate(selected_dirs.values(), start=1): overall_start_time = time.perf_counter() - prompt.echo_folder_progress( - idx, dir_name, num_selected_dirs - ) - - file_path_list = None - dir_path = None - if is_iteractive_mode: - dir_path = os.path.join(script_path, dir_name) - else: - dir_path = given_dir_path - + prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) # PART 1: Pre-process - format.preprocess_move_files_based_on_format_error( - dir_path - ) - file_path_list = folder.get_file_path_list(dir_path) + format.preprocess_move_files_based_on_format_error(dir_name) + file_path_list = folder.get_file_path_list(dir_name) # PART 2: Process ( @@ -77,17 +43,15 @@ def run_site_analysis( save_outputs( global_site_pair_dict, global_element_pair_dict, - dir_path, + dir_name, file_path_list, log_list, overall_start_time, ) - # Run CN coordination - coordination.run_coordination(file_path_list) def get_bond_data(file_path_list): - """Gets element pair and site pair data from files""" + """Get element pair and site pair data from files""" # PART 2: PREPROCESS global_site_pair_dict = {} global_element_pair_dict = {} @@ -102,11 +66,7 @@ def get_bond_data(file_path_list): # Process CIF files and return a list of coordinates result = cif_parser_handler.get_cif_info(file_path) - cif_loop_values = ( - cif_parser_handler.get_cif_loop_values( - file_path - ) - ) + cif_loop_values = cif_parser_handler.get_cif_loop_values(file_path) ( _, @@ -128,42 +88,32 @@ def get_bond_data(file_path_list): ) # Get atomic site mixing info -> String - atom_site_mixing_file_info = ( - occupancy.get_atom_site_mixing_info( - cif_loop_values - ) + atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( + cif_loop_values ) # Get atom site pair information - atom_site_mixing_dict = ( - occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, cif_loop_values - ) + atom_site_mixing_dict = occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, cif_loop_values ) # Get atom site labeled dict - atom_site_labeled_dict = ( - bond.get_atom_site_labeled_dict( - supercell_points, - lenghts, - angles_rad, - atom_site_mixing_dict, - filename, - file_path, - ) + atom_site_labeled_dict = bond.get_atom_site_labeled_dict( + supercell_points, + lenghts, + angles_rad, + atom_site_mixing_dict, + filename, + file_path, ) # Get atom site dict without the numbers on the label - atom_site_pair_dict = ( - bond.get_atom_site_dict_with_no_number( - atom_site_labeled_dict - ) + atom_site_pair_dict = bond.get_atom_site_dict_with_no_number( + atom_site_labeled_dict ) # Get the shortest element-element pair - atom_element_pair_dict = bond.get_element_dict( - atom_site_pair_dict - ) + atom_element_pair_dict = bond.get_element_dict(atom_site_pair_dict) elapsed_time = time.perf_counter() - start_time @@ -185,11 +135,9 @@ def get_bond_data(file_path_list): global_site_pair_dict = bond.append_atom_site_dict( global_site_pair_dict, atom_site_pair_dict ) - global_element_pair_dict = ( - bond.append_element_site_dict( - global_element_pair_dict, - atom_element_pair_dict, - ) + global_element_pair_dict = bond.append_element_site_dict( + global_element_pair_dict, + atom_element_pair_dict, ) return ( @@ -207,18 +155,14 @@ def save_outputs( log_list, overall_start_time, ): - missing_element_pairs = ( - bond_missing.get_sorted_missing_pairs( - global_element_pair_dict - ) + missing_element_pairs = bond_missing.get_sorted_missing_pairs( + global_element_pair_dict ) # PART 4: SAVE & PLOT if len(file_path_list) > 0: # Create a directory if needed - output_directory_path = os.path.join( - dir_path, "output" - ) + output_directory_path = os.path.join(dir_path, "output") # Check if the output directory exists, create it if it does not if not os.path.exists(output_directory_path): @@ -249,12 +193,6 @@ def save_outputs( echo("Histograms saved.") # Save log csv - folder.save_to_csv_directory( - dir_path, pd.DataFrame(log_list), "log" - ) - total_elapsed_time = ( - time.perf_counter() - overall_start_time - ) - echo( - f"Total processing time: {total_elapsed_time:.2f}s" - ) + folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") + total_elapsed_time = time.perf_counter() - overall_start_time + echo(f"Total processing time: {total_elapsed_time:.2f}s") diff --git a/run/system_analysis.py b/run/system_analysis.py index 83642ae..0aa77d0 100644 --- a/run/system_analysis.py +++ b/run/system_analysis.py @@ -1,7 +1,6 @@ import os import json import time -import click from click import echo from util import prompt, folder from preprocess import format @@ -19,22 +18,16 @@ def run_system_analysis(script_path): prompt.prompt_system_analysis_intro() # Display folders containing up to 3 unique elements per folder - dir_paths = folder.choose_binary_ternary_dir( - script_path - ) + dir_paths = folder.choose_binary_ternary_dir(script_path) for idx, dir_path in enumerate(dir_paths, start=1): - prompt.echo_folder_progress( - idx, dir_path, len(dir_paths) - ) + prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) generate_site_data(dir_path) conduct_system_analysis(dir_path) def generate_site_data(dir_path): - format.preprocess_move_files_based_on_format_error( - dir_path - ) + format.preprocess_move_files_based_on_format_error(dir_path) file_path_list = folder.get_file_path_list(dir_path) json_file_path = get_json_file_path(dir_path) @@ -63,9 +56,7 @@ def conduct_system_analysis(dir_path): json_file_path = get_json_file_path(dir_path) # Read the JSON file - updated_json_file_path = get_updated_json_file_path( - dir_path - ) + updated_json_file_path = get_updated_json_file_path(dir_path) with open(json_file_path, "r") as file: bond_data = json.load(file) @@ -75,12 +66,8 @@ def conduct_system_analysis(dir_path): _, unique_structure_types, unique_formulas, - ) = system_util.parse_data_from_json_and_file( - bond_data, dir_path - ) - system_util.write_json_data( - updated_json_file_path, updated_data - ) + ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) + system_util.write_json_data(updated_json_file_path, updated_data) output_dir = folder.create_folder_under_output_dir( dir_path, "system_analysis" @@ -90,10 +77,8 @@ def conduct_system_analysis(dir_path): Step 2. Build dict containing bond/formula/file info per structure """ - possible_bond_pairs = ( - system_util.generate_unique_pairs_from_formulas( - updated_json_file_path - ) + possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( + updated_json_file_path ) structure_dict = system_handler.get_structure_dict( @@ -108,9 +93,7 @@ def conduct_system_analysis(dir_path): prompt.print_dict_in_json(structure_dict) # Save Structure Analysis and Overview Excel - system_excel.save_structure_analysis_excel( - structure_dict, output_dir - ) + system_excel.save_structure_analysis_excel(structure_dict, output_dir) system_excel.save_bond_overview_excel( structure_dict, possible_bond_pairs, output_dir ) @@ -118,35 +101,24 @@ def conduct_system_analysis(dir_path): Step 4. Generate hexagonal figures and color maps """ - is_single_binary = system_util.get_is_single_binary( + is_single_binary = system_util.get_is_single_binary(updated_json_file_path) + is_double_binary = system_util.get_is_double_binary(updated_json_file_path) + is_ternary = system_util.get_is_ternary(updated_json_file_path) + is_binary_ternary_combined = system_util.get_is_binary_ternary_combined( updated_json_file_path ) - is_double_binary = system_util.get_is_double_binary( - updated_json_file_path - ) - is_ternary = system_util.get_is_ternary( - updated_json_file_path - ) - is_binary_ternary_combined = ( - system_util.get_is_binary_ternary_combined( - updated_json_file_path - ) - ) # Draw individual system_figure.draw_hexagon_for_individual_figure( structure_dict, unique_structure_types, output_dir, - possible_bond_pairs, ) if is_ternary or is_binary_ternary_combined: system_figure.draw_ternary_figure( structure_dict, - unique_structure_types, unique_formulas, output_dir, - is_binary_ternary_combined, ) system_color.plot_ternary_color_map( @@ -177,5 +149,7 @@ def get_json_file_path(dir_path): def get_updated_json_file_path(dir_path): folder_name = os.path.basename(dir_path) - updated_json_file_path = f"{dir_path}/output/updated_{folder_name}_site_pairs.json" + updated_json_file_path = ( + f"{dir_path}/output/updated_{folder_name}_site_pairs.json" + ) return updated_json_file_path diff --git a/site_element_pair_data.json b/site_element_pair_data.json new file mode 100644 index 0000000..643ea10 --- /dev/null +++ b/site_element_pair_data.json @@ -0,0 +1,45 @@ +{ + "Co-Co": { + "250361": [ + { + "dist": 2.529 + } + ] + }, + "Er-Co": { + "250361": [ + { + "dist": 2.966 + } + ], + "1956508": [ + { + "dist": 2.799 + } + ] + }, + "Co-In": { + "451623_bi": [ + { + "dist": 2.682 + } + ], + "1956508": [ + { + "dist": 2.687 + } + ], + "1300872_bi": [ + { + "dist": 2.6 + } + ] + }, + "In-In": { + "1956508": [ + { + "dist": 2.949 + } + ] + } +} \ No newline at end of file diff --git a/site_site_pair_data.json b/site_site_pair_data.json new file mode 100644 index 0000000..1b4963e --- /dev/null +++ b/site_site_pair_data.json @@ -0,0 +1,51 @@ +{ + "Co-Co": { + "250361": [ + { + "dist": 2.529 + } + ] + }, + "Er-Co": { + "250361": [ + { + "dist": 2.966 + } + ], + "1956508": [ + { + "dist": 2.799 + } + ] + }, + "Co-In": { + "451623_bi": [ + { + "dist": 2.735 + }, + { + "dist": 2.682 + } + ], + "1956508": [ + { + "dist": 2.687 + } + ], + "1300872_bi": [ + { + "dist": 2.615 + }, + { + "dist": 2.6 + } + ] + }, + "In-In": { + "1956508": [ + { + "dist": 2.949 + } + ] + } +} \ No newline at end of file diff --git a/test-CN-output.py b/test-CN-output.py deleted file mode 100644 index dacf318..0000000 --- a/test-CN-output.py +++ /dev/null @@ -1,109 +0,0 @@ -import pandas as pd -from cifkit import Cif, CifEnsemble -from cifkit.utils import string_parser -import numpy as np - -# Initialize the CIF ensemble -cif_ensemble = CifEnsemble("20240616_cifkit_test") -file_paths = cif_ensemble.file_paths - -# Assuming the Excel file is named "radii.xlsx" and the sheet name is "data" -df = pd.read_excel("radii.xlsx", sheet_name="data") - -# Create an Excel writer object -writer = pd.ExcelWriter( - "CN_connections.xlsx", engine="openpyxl" -) - -# Process each file -for file_path in file_paths: - cif = Cif(file_path) - - # Retrieve the site labels and connections data - site_labels = cif.site_labels - connection_data = cif.CN_connections_by_best_methods - - # Create a list to store - all_data_for_excel = [] - - # Iterate over connection data and collect information - for label, connections in connection_data.items(): - ref_element = ( - string_parser.get_atom_type_from_label(label) - ) - ref_element_rad = df.loc[ - df["Element"] == ref_element, "Radius" - ].values[0] - - is_ref_element_text_written = False - - for connection in connections: - # Append a row for each connection - other_label = connection[0] - dist = connection[1] - - other_element = ( - string_parser.get_atom_type_from_label( - other_label - ) - ) - other_element_rad = df.loc[ - df["Element"] == other_element, "Radius" - ].values[0] - - rad_sum = ref_element_rad + other_element_rad - if not is_ref_element_text_written: - all_data_for_excel.append( - { - "Reference_label": label, - "Other_label": other_label, - "Distance_Å": dist, - "∆ (%)": np.round( - (float(dist) - rad_sum) - * 100 - / rad_sum, - 3, - ), - } - ) - else: - all_data_for_excel.append( - { - "Reference_label": "", - "Other_label": other_label, - "Distance_Å": dist, - "∆ (%)": np.round( - (float(dist) - rad_sum) - * 100 - / rad_sum, - 3, - ), - } - ) - is_ref_element_text_written = True - - # Add an empty row after each label's connections - all_data_for_excel.append({}) - - # Convert the list of dictionaries to a DataFrame - df_temp = pd.DataFrame(all_data_for_excel) - - # Get the formula from the CIF and use it as sheet name - try: - sheet_name = cif.formula - except KeyError: - sheet_name = "Unnamed_Sheet" - print( - f"CIF {file_path} has no formula, using default sheet name: {sheet_name}" - ) - - # Save the DataFrame to a separate sheet in the Excel file - df_temp.to_excel( - writer, sheet_name=sheet_name, index=False - ) - -# Save the Excel file -writer._save() -print( - "Data successfully written to output_connections.xlsx" -) diff --git a/test-cifkit-integration.py b/test-cifkit-integration.py new file mode 100644 index 0000000..078a63c --- /dev/null +++ b/test-cifkit-integration.py @@ -0,0 +1,123 @@ +import json +from cifkit import CifEnsemble +from collections import defaultdict +import postprocess.pair_order as pair_order +import itertools +from cifkit.utils import string_parser + + +""" + Each pair of site labels is sorted + alphabetically and converted into a tuple. A dictionary (min_distances) + is used to track the minimum distance observed for each unique sorted pair. + As the script iterates through each pair's distance, + it checks whether this pair is already recorded in min_distances. + If the pair is new, or if a shorter distance for an existing + pair is found, the dictionary is updated accordingly. + """ + +cif_ensemble = CifEnsemble( + "tests/data/20240611_ternary_binary_combined_cifkit" +) + + +def process_cif_files(cif_ensemble): + data = {} + for cif in cif_ensemble.cifs: + print("Processing", cif.file_name) + shortest_distances = cif.shortest_site_pair_distance + + # Alphabetically sort the label pair and find min distance per unique pair + unique_label_pair_distances = {} + for site_label, (other_label, distance) in shortest_distances.items(): + sorted_pair = tuple(sorted((site_label, other_label))) + if ( + sorted_pair not in unique_label_pair_distances + or unique_label_pair_distances[sorted_pair] > distance + ): + unique_label_pair_distances[sorted_pair] = distance + + # Get site unique label pair data sorted by mendeleev + for pair, distance in unique_label_pair_distances.items(): + site_element = string_parser.get_atom_type_from_label(pair[0]) + other_element = string_parser.get_atom_type_from_label(pair[1]) + sorted_pair = pair_order.order_pair_by_mendeleev( + (site_element, other_element) + ) + bond_key = f"{sorted_pair[0]}-{sorted_pair[1]}" + if bond_key not in data: + data[bond_key] = {} + if cif.file_name_without_ext not in data[bond_key]: + data[bond_key][cif.file_name_without_ext] = [] + data[bond_key][cif.file_name_without_ext].append( + {"dist": distance} + ) + return data + + +def clean_dictionary(data): + """Remove keys with empty data""" + cleaned_data = {} + for bond, cif_dict in data.items(): + if cif_dict: + cleaned_data[bond] = cif_dict + else: + print(f"Removed empty bond pair: {bond}") + return cleaned_data + + +def save_to_json(data, json_file_path): + with open(json_file_path, "w") as file: + json.dump(data, file, indent=4) + print(f"Data has been saved to {json_file_path}.") + + +def calculate_minimum_distances(data): + """Return the minimum distance per pair.""" + min_distances = {} + for bond, cif_dict in data.items(): + min_distances[bond] = {} + for cif_id, distances in cif_dict.items(): + min_distance = min(distances, key=lambda x: x["dist"]) + min_distances[bond][cif_id] = [min_distance] + return min_distances + + +# Main workflow +site_unique_label_pair_data = process_cif_files(cif_ensemble) +cleaned_data = clean_dictionary(site_unique_label_pair_data) +save_to_json(cleaned_data, "site_site_pair_data.json") +site_unique_element_pair_data = calculate_minimum_distances(cleaned_data) +save_to_json(site_unique_element_pair_data, "site_element_pair_data.json") + + +""" +Mendeleeve number: +Er 35 +Co 58 +In 75 +""" + +""" +Processing 1956508.cif +Er Co1 2.799 +In2 Co2 2.687 +In1 In2 2.949 +Co2 In2 2.687 +Co1 Er 2.799 + +From here, notice In2 Co2 is identical as Co2 and In2, therefore, +a single value of 2.687 and its sorted pair should be kept. + +Er Co1 2.799 +In2 Co2 2.687 +In1 In2 2.949 +""" + +""" +Step 4. Implement atomic mixing from CIF Ensemble +""" + +""" +Step 5. Now, find the element site info then +""" diff --git a/test-coordination.py b/test-coordination.py deleted file mode 100644 index 6c11887..0000000 --- a/test-coordination.py +++ /dev/null @@ -1,31 +0,0 @@ -# The goal is determine the CN methods - -import os -import time -from coordination import polyhedron as cn_polyhedron -from coordination import structure as cn_structure -from coordination import angle as cn_angle -from preprocess import format - - -# """ -# Step 6. Find all angles between -# """ - -# angles = cn_angle.compute_angles_from_central_atom(CN_connections) - -# """ -# Step 7. Get 180 angles atom index -# """ -# largest_angle_atom_indices = ( -# cn_angle.get_largest_angle_atom_indices_largest_to_smallest(angles) -# ) - -# prompt.log_conneted_points(all_labels_connections) -# """ -# Step 8. Find the coordinates -# """ - -# cn_polyhedron.plot_polyhedrons( -# largest_angle_atom_indices, angles, CN_connections, file_path -# ) diff --git a/test-polyhedron.py b/test-polyhedron.py index 55c0d06..1784494 100644 --- a/test-polyhedron.py +++ b/test-polyhedron.py @@ -43,9 +43,7 @@ plotter = pv.Plotter() -central_atom_index = np.argmin( - np.linalg.norm(points, axis=1) -) +central_atom_index = np.argmin(np.linalg.norm(points, axis=1)) central_atom = points[central_atom_index] for point, label in zip(points, vertex_labels): @@ -53,9 +51,7 @@ 0.6 if np.array_equal(point, central_atom) else 0.4 ) # Central atom larger sphere = pv.Sphere(radius=radius, center=point) - plotter.add_mesh( - sphere, color="#D3D3D3" - ) # Light grey color + plotter.add_mesh(sphere, color="#D3D3D3") # Light grey color delaunay = Delaunay(points) @@ -72,9 +68,7 @@ for simplex in hull.simplices: for i in range(len(simplex)): for j in range(i + 1, len(simplex)): - hull_edge = tuple( - sorted([simplex[i], simplex[j]]) - ) + hull_edge = tuple(sorted([simplex[i], simplex[j]])) hull_edges.add(hull_edge) for edge in edges: @@ -93,7 +87,5 @@ faces.append([3] + list(simplex)) poly_data = pv.PolyData(points, faces) -plotter.add_mesh( - poly_data, color="aqua", opacity=0.5, show_edges=True -) +plotter.add_mesh(poly_data, color="aqua", opacity=0.5, show_edges=True) plotter.show() diff --git a/test-unary-rad.py b/test-unary-rad.py deleted file mode 100644 index f7f90cd..0000000 --- a/test-unary-rad.py +++ /dev/null @@ -1,55 +0,0 @@ -from coordination import unary as cn_unary -from util import folder - -# The goal is determine the CN methods -from coordination import handler as cn_handler - -""" -Set up -""" - -cif_dir = "20250605_Mo" -file_paths = folder.get_file_path_list(cif_dir) - -# Collect all point groups -connected_points_group = [] -file_paths = folder.get_file_path_list(cif_dir) -for file_path in file_paths: - connected_points = cn_handler.get_connected_points( - file_path, 10.0 - ) - connected_points_group.append(connected_points) - -""" -Method 1. Find the shortest distance basde CIF Rad (DONE) -""" -cif_rad_by_shortest_dist = ( - cn_unary.compute_average_radius_by_shortest_dist( - connected_points_group - ) -) - -""" -Method 2. Use d/d_min to find the CN -""" - -# Compute the CN using d_min only for each CIF file -coordination_number = ( - cn_unary.get_coordination_number_by_dist_min( - connected_points_group - ) -) -cif_rad_by_avg_from_center = cn_unary.find_avg_radius_from_avg_dist_from_central_atom( - coordination_number, connected_points_group -) - -print("\nWe are looking at", cif_dir) -print( - "Method 1. Find cif radius based on shortest dist", - cif_rad_by_shortest_dist, -) -print( - "Method 2. Find cif radius based on avg dist from the center", - cif_rad_by_avg_from_center, -) -print() diff --git a/tests/conftest.py b/tests/conftest.py index 0216b4f..3634e54 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -5,70 +5,56 @@ @pytest.fixture def get_cif_527000_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/527000.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/527000.cif" ) return CIF_loop_values @pytest.fixture def get_cif_1803318_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1803318.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/1803318.cif" ) return CIF_loop_values @pytest.fixture def get_cif_300160_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/300160.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/300160.cif" ) return CIF_loop_values @pytest.fixture def get_cif_1831432_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1831432.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/1831432.cif" ) return CIF_loop_values @pytest.fixture def get_cif_529848_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/529848.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/529848.cif" ) return CIF_loop_values @pytest.fixture def get_cif_1617211_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1617211.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/1617211.cif" ) return CIF_loop_values @pytest.fixture def get_cif_URhIn_loop_values(): - CIF_loop_values = ( - cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/URhIn.cif" - ) + CIF_loop_values = cif_parser_handler.get_cif_loop_values( + "tests/filter/cifs/URhIn.cif" ) return CIF_loop_values @@ -80,21 +66,19 @@ def get_cif_URhIn_loop_values(): @pytest.fixture def is_single_binary_json_path(): - return "tests/system/data/binary_single_type/binary_single_type.json" + return "tests/data/binary_single_type/binary_single_type.json" @pytest.fixture def is_double_binary_json_path(): - return ( - "tests/system/data/binary_double_type/updated.json" - ) + return "tests/data/binary_double_type/updated.json" @pytest.fixture def is_binary_ternary_combined_json_path(): - return "tests/system/data/binary_ternary_combined_type/updated.json" + return "tests/data/binary_ternary_combined_type/updated.json" @pytest.fixture def is_ternary_json_path(): - return "tests/system/data/ternary_type/ternary.json" + return "tests/data/ternary_type/ternary.json" diff --git a/tests/coordination/test_coordination.py b/tests/coordination/test_coordination.py deleted file mode 100644 index 16a0808..0000000 --- a/tests/coordination/test_coordination.py +++ /dev/null @@ -1,24 +0,0 @@ -from util import prompt -from run.coordination import ( - get_CN_connections, - get_CN_bond_fractions_sorted, -) -import pytest - - -@pytest.mark.fast -def test_process_single_file(): - file_path = "tests/coordination/data/Er3Co2In4.cif" - connections_CN = get_CN_connections(file_path) - bond_fracitons = get_CN_bond_fractions_sorted( - connections_CN - ) - assert bond_fracitons == { - ("Er", "Er"): 0.065, - ("Er", "Co"): 0.194, - ("Co", "Co"): 0.065, - ("Co", "In"): 0.194, - ("In", "In"): 0.161, - ("Er", "In"): 0.323, - } - assert False diff --git a/tests/coordination/test_optimize.py b/tests/coordination/test_optimize.py deleted file mode 100644 index 703e17a..0000000 --- a/tests/coordination/test_optimize.py +++ /dev/null @@ -1,13 +0,0 @@ -from util import prompt -from run.coordination import ( - get_CN_connections, - get_CN_bond_fractions_sorted, -) -import pytest - - -@pytest.mark.fast -def test_process_single_file(): - file_path = "tests/coordination/data/URhIn.cif" - connections_CN = get_CN_connections(file_path) - assert False diff --git a/20250604_CN_4_methods/backup/457848 (1).cif b/tests/data/20240611_binary_2_unique_elements/1644635.cif similarity index 57% rename from 20250604_CN_4_methods/backup/457848 (1).cif rename to tests/data/20240611_binary_2_unique_elements/1644635.cif index c179b13..027bec1 100644 --- a/20250604_CN_4_methods/backup/457848 (1).cif +++ b/tests/data/20240611_binary_2_unique_elements/1644635.cif @@ -1,208 +1,154 @@ -############################################################################## -# # -# Ni-Ta # Ta6.5Ni6.5 # 457848 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457848 -_audit_creation_date 2024-06-07 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457848 -_database_code_PDF 04-003-6504 - -# Entry summary - -_chemical_formula_structural 'Ta~6.5~ Ni~6.5~' -_chemical_formula_sum 'Ni6.50 Ta6.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W~6~Fe~7~,hR39,166 -_chemical_formula_weight 1557.7 - -# Bibliographic data - -_publ_section_title -'Compounds of the W~6~Fe~7~ type in the Ta-Ni and Nb-Ni systems' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1962 -_journal_volume 7 -_journal_page_first 165 -_journal_page_last 168 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Krypyakevych P.I.' -; -Lviv Ivan Franko State University -Department of Inorganic Chemistry -Lviv -Ukraine -; -'Gladyshevskii E.I.' -; -Lviv Ivan Franko State University -Department of Inorganic Chemistry -Lviv -Ukraine -; -'Pylaeva E.N.' -; -Lviv Ivan Franko State University -Lviv -Ukraine -; - -# Standardized crystallographic data - -_cell_length_a 4.921 -_cell_length_b 4.921 -_cell_length_c 26.905 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 564.25 -_cell_formula_units_Z 3 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Ni - Ta -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ni Ni 18 h 0.5 0.5 0.09 1 - Ta3 Ta 6 c 0 0 0.052 1 - Ta1 Ta 6 c 0 0 0.154 1 - Ta2 Ta 6 c 0 0 0.333 1 - M1 Ni 3 b 0 0 0.5 0.5 - M2 Ta 3 b 0 0 0.5 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 13.75 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 0 6 4.46 3 - 0 1 5 3.29 3 - 0 1 8 2.68 5 - 1 1 0 2.46 35 - 1 1 3 2.37 10 - 1 0 10 2.28 25 - 0 0 12 2.24 15 - 1 1 6 2.15 40 - 0 2 1 2.12 30 - 0 2 4 2.04 5 - 2 0 5 1.984 20 - 1 1 9 1.905 15 - 0 2 7 1.87 10 - 0 2 10 1.67 10 - 1 1 12 1.654 10 - 1 2 2 1.604 5 - 2 1 4 1.567 15 - 0 0 18 1.495 10 - 1 2 8 1.452 15 - 3 0 0 1.42 35 - 2 1 10 1.383 40 - 3 0 6 1.354 50 - 1 2 11 1.346 60 - 0 2 16 1.316 50 - 3 0 9 1.28 80 - 2 1 13 1.27 30 - 2 2 0 1.23 100 - 3 0 12 1.198 5 - 2 2 6 1.185 10 - 1 3 4 1.165 10 - -# End of data set 457848 - +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/tests/data/20240611_binary_2_unique_elements/1644636.cif b/tests/data/20240611_binary_2_unique_elements/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/tests/data/20240611_binary_2_unique_elements/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/tests/system/data/20240611_binary_3_unique_elements/1955204.cif b/tests/data/20240611_binary_2_unique_elements/1955204.cif similarity index 100% rename from tests/system/data/20240611_binary_3_unique_elements/1955204.cif rename to tests/data/20240611_binary_2_unique_elements/1955204.cif diff --git a/tests/system/data/20240611_binary_3_unique_elements/250361.cif b/tests/data/20240611_binary_2_unique_elements/250361.cif similarity index 100% rename from tests/system/data/20240611_binary_3_unique_elements/250361.cif rename to tests/data/20240611_binary_2_unique_elements/250361.cif diff --git a/tests/system/data/20240611_binary_3_unique_elements/1300872_bi.cif b/tests/data/20240611_binary_3_unique_elements/1300872_bi.cif similarity index 100% rename from tests/system/data/20240611_binary_3_unique_elements/1300872_bi.cif rename to tests/data/20240611_binary_3_unique_elements/1300872_bi.cif diff --git a/tests/system/data/20240611_ternary_binary_combined/1955204.cif b/tests/data/20240611_binary_3_unique_elements/1955204.cif similarity index 100% rename from tests/system/data/20240611_ternary_binary_combined/1955204.cif rename to tests/data/20240611_binary_3_unique_elements/1955204.cif diff --git a/tests/system/data/20240611_ternary_binary_combined/250361.cif b/tests/data/20240611_binary_3_unique_elements/250361.cif similarity index 100% rename from tests/system/data/20240611_ternary_binary_combined/250361.cif rename to tests/data/20240611_binary_3_unique_elements/250361.cif diff --git a/tests/system/data/20240611_ternary_binary_combined/1300872_bi.cif b/tests/data/20240611_ternary_binary_combined/1300872_bi.cif similarity index 100% rename from tests/system/data/20240611_ternary_binary_combined/1300872_bi.cif rename to tests/data/20240611_ternary_binary_combined/1300872_bi.cif diff --git a/tests/data/20240611_ternary_binary_combined/1955204.cif b/tests/data/20240611_ternary_binary_combined/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/data/20240611_ternary_binary_combined/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/system/data/20240611_ternary_binary_combined/1956508.cif b/tests/data/20240611_ternary_binary_combined/1956508.cif similarity index 100% rename from tests/system/data/20240611_ternary_binary_combined/1956508.cif rename to tests/data/20240611_ternary_binary_combined/1956508.cif diff --git a/tests/data/20240611_ternary_binary_combined/250361.cif b/tests/data/20240611_ternary_binary_combined/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/data/20240611_ternary_binary_combined/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/system/data/20240611_ternary_binary_combined/451623_bi.cif b/tests/data/20240611_ternary_binary_combined/451623_bi.cif similarity index 100% rename from tests/system/data/20240611_ternary_binary_combined/451623_bi.cif rename to tests/data/20240611_ternary_binary_combined/451623_bi.cif diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif b/tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif new file mode 100644 index 0000000..f273091 --- /dev/null +++ b/tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif b/tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/250361.cif b/tests/data/20240611_ternary_binary_combined_cifkit/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/data/20240611_ternary_binary_combined_cifkit/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif b/tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif new file mode 100644 index 0000000..da307a7 --- /dev/null +++ b/tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2022/23 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# University of Alberta, Chemistry Department, 1-5 Installations License # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-03-29 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/tests/system/data/20240612_ternary_only/1803318.cif b/tests/data/20240612_ternary_only/1803318.cif similarity index 100% rename from tests/system/data/20240612_ternary_only/1803318.cif rename to tests/data/20240612_ternary_only/1803318.cif diff --git a/tests/system/data/20240612_ternary_only/1803512.cif b/tests/data/20240612_ternary_only/1803512.cif similarity index 100% rename from tests/system/data/20240612_ternary_only/1803512.cif rename to tests/data/20240612_ternary_only/1803512.cif diff --git a/tests/system/data/binary_double_type/updated.json b/tests/data/binary_double_type/updated.json similarity index 100% rename from tests/system/data/binary_double_type/updated.json rename to tests/data/binary_double_type/updated.json diff --git a/tests/system/data/binary_single_type/binary_single_type.json b/tests/data/binary_single_type/binary_single_type.json similarity index 100% rename from tests/system/data/binary_single_type/binary_single_type.json rename to tests/data/binary_single_type/binary_single_type.json diff --git a/tests/system/data/binary_ternary_combined_type/updated.json b/tests/data/binary_ternary_combined_type/updated.json similarity index 100% rename from tests/system/data/binary_ternary_combined_type/updated.json rename to tests/data/binary_ternary_combined_type/updated.json diff --git a/tests/system/data/ternary_type/ternary.json b/tests/data/ternary_type/ternary.json similarity index 100% rename from tests/system/data/ternary_type/ternary.json rename to tests/data/ternary_type/ternary.json diff --git a/tests/filter/test_occupancy.py b/tests/filter/test_occupancy.py index 733c4c7..ab7a157 100644 --- a/tests/filter/test_occupancy.py +++ b/tests/filter/test_occupancy.py @@ -27,10 +27,8 @@ def test_get_atom_site_mixing_info_2( def test_get_all_possible_ordered_label_pair_tuples_300160( get_cif_300160_loop_values, ): - ordered_label_pairs = ( - occupancy.get_all_possible_ordered_label_pairs( - get_cif_300160_loop_values - ) + ordered_label_pairs = occupancy.get_all_possible_ordered_label_pairs( + get_cif_300160_loop_values ) assert len(ordered_label_pairs) == 6 assert sorted(ordered_label_pairs) == sorted( @@ -49,10 +47,8 @@ def test_get_all_possible_ordered_label_pair_tuples_300160( def test_get_all_possible_ordered_label_pair_tuples_URhIn( get_cif_URhIn_loop_values, ): - ordered_label_pairs = ( - occupancy.get_all_possible_ordered_label_pairs( - get_cif_URhIn_loop_values - ) + ordered_label_pairs = occupancy.get_all_possible_ordered_label_pairs( + get_cif_URhIn_loop_values ) # Mendelee # of U 20, Rh 59, In 75 @@ -79,17 +75,13 @@ def test_get_all_possible_ordered_label_pair_tuples_URhIn( def test_get_atom_site_mixing_dict_1( get_cif_300160_loop_values, ): - atom_site_mixing_file_info = ( - occupancy.get_atom_site_mixing_info( - get_cif_300160_loop_values - ) + atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( + get_cif_300160_loop_values ) - atom_site_pair_dict = ( - occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_300160_loop_values, - ) + atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_300160_loop_values, ) # Mendeleev # - Ge 79, Rh 59, Sm 23 @@ -110,17 +102,13 @@ def test_get_atom_site_mixing_dict_2( Pair: Rh2-Si 2.28 Å - deficiency_no_atomic_mixing Pair: Rh1-Rh1 2.524 Å - full_occupancy """ - atom_site_mixing_file_info = ( - occupancy.get_atom_site_mixing_info( - get_cif_527000_loop_values - ) + atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( + get_cif_527000_loop_values ) - atom_site_pair_dict = ( - occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_527000_loop_values, - ) + atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_527000_loop_values, ) # Mendeleev # - Rh 59, Si 78 @@ -150,17 +138,13 @@ def test_get_atom_site_mixing_dict_3( Fe-Fe 2.448 mixing-deficiency """ - atom_site_mixing_file_info = ( - occupancy.get_atom_site_mixing_info( - get_cif_1831432_loop_values - ) + atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( + get_cif_1831432_loop_values ) - atom_site_pair_dict = ( - occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_1831432_loop_values, - ) + atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_1831432_loop_values, ) assert len(atom_site_pair_dict) == 6 @@ -185,17 +169,13 @@ def test_get_atom_site_mixing_dict_4( Result: 529848: Ni-Sb 2.531 mixing """ - atom_site_mixing_file_info = ( - occupancy.get_atom_site_mixing_info( - get_cif_529848_loop_values - ) + atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( + get_cif_529848_loop_values ) - atom_site_pair_dict = ( - occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_529848_loop_values, - ) + atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_529848_loop_values, ) assert len(atom_site_pair_dict) == 3 @@ -218,17 +198,13 @@ def test_get_atom_site_mixing_dict_5( Result: 529848: Ni-Sb 2.531 mixing """ - atom_site_mixing_file_info = ( - occupancy.get_atom_site_mixing_info( - get_cif_1617211_loop_values - ) + atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( + get_cif_1617211_loop_values ) - atom_site_pair_dict = ( - occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_1617211_loop_values, - ) + atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( + atom_site_mixing_file_info, + get_cif_1617211_loop_values, ) assert len(atom_site_pair_dict) == 6 diff --git a/tests/postprocess/test_pair_order.py b/tests/postprocess/test_pair_order.py index be1ff44..dc97792 100644 --- a/tests/postprocess/test_pair_order.py +++ b/tests/postprocess/test_pair_order.py @@ -5,79 +5,55 @@ @pytest.mark.fast def test_sort_label_tuple(): label_pair_tuple = ("Fe1B", "Fe1A") - sorted_label_pair_tuple = pair_order.sort_label_tuple( - label_pair_tuple - ) + sorted_label_pair_tuple = pair_order.sort_label_tuple(label_pair_tuple) assert sorted_label_pair_tuple == ("Fe1A", "Fe1B") label_pair_tuple = ("Co2B", "Co2A") - sorted_label_pair_tuple = pair_order.sort_label_tuple( - label_pair_tuple - ) + sorted_label_pair_tuple = pair_order.sort_label_tuple(label_pair_tuple) assert sorted_label_pair_tuple == ("Co2A", "Co2B") @pytest.mark.fast def test_order_pair_by_mendeleev_and_label(): # U = 20 Rh = 59 In = 75 - expected = pair_order.order_pair_by_mendeleev( - ("In", "U") - ) + expected = pair_order.order_pair_by_mendeleev(("In", "U")) assert expected == ("U", "In") - expected = pair_order.order_pair_by_mendeleev( - ("U", "In") - ) + expected = pair_order.order_pair_by_mendeleev(("U", "In")) assert expected == ("U", "In") - expected = pair_order.order_pair_by_mendeleev( - ("Rh", "U") - ) + expected = pair_order.order_pair_by_mendeleev(("Rh", "U")) assert expected == ("U", "Rh") - expected = pair_order.order_pair_by_mendeleev( - ("In", "Rh") - ) + expected = pair_order.order_pair_by_mendeleev(("In", "Rh")) assert expected == ("Rh", "In") - expected = pair_order.order_pair_by_mendeleev( - ("Rh4", "Rh2") - ) + expected = pair_order.order_pair_by_mendeleev(("Rh4", "Rh2")) assert expected == ("Rh2", "Rh4") - expected = pair_order.order_pair_by_mendeleev( - ("Co2B", "Co2A") - ) + expected = pair_order.order_pair_by_mendeleev(("Co2B", "Co2A")) assert expected == ("Co2A", "Co2B") - expected = pair_order.order_pair_by_mendeleev( - ("Co2A", "Co2B") - ) + expected = pair_order.order_pair_by_mendeleev(("Co2A", "Co2B")) assert expected == ("Co2A", "Co2B") @pytest.mark.fast def test_sort_tuple_in_list(): tuple_pairs = [("Fe1B", "Fe1A"), ("Si1B", "Si1")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list( - tuple_pairs - ) + sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) assert sorted_tuple_pairs == [ ("Fe1A", "Fe1B"), ("Si1", "Si1B"), ] tuple_pairs = [("Rh2", "Rh1"), ("Si1C", "Si1A")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list( - tuple_pairs - ) + sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) assert sorted_tuple_pairs == [ ("Rh1", "Rh2"), ("Si1A", "Si1C"), ] tuple_pairs = [("Co2A", "Co1A")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list( - tuple_pairs - ) + sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) assert sorted_tuple_pairs == [("Co1A", "Co2A")] diff --git a/tests/preprocess/test_cif_parser.py b/tests/preprocess/test_cif_parser.py index d8b7f32..6714353 100644 --- a/tests/preprocess/test_cif_parser.py +++ b/tests/preprocess/test_cif_parser.py @@ -8,9 +8,7 @@ def test_get_unique_element_list( ): CIF_loop_values = get_cif_527000_loop_values - unique_element_list = ( - cif_parser.get_unique_element_list(CIF_loop_values) - ) + unique_element_list = cif_parser.get_unique_element_list(CIF_loop_values) assert set(unique_element_list) == set(["Rh", "Si"]) @@ -18,9 +16,7 @@ def test_get_unique_element_list( def test_get_atom_label_list(get_cif_527000_loop_values): CIF_loop_values = get_cif_527000_loop_values - label_list = cif_parser.get_atom_label_list( - CIF_loop_values - ) + label_list = cif_parser.get_atom_label_list(CIF_loop_values) assert label_list == ["Rh2", "Si", "Rh1"] @@ -28,7 +24,5 @@ def test_get_atom_label_list(get_cif_527000_loop_values): def test_get_num_of_atom_labels(get_cif_527000_loop_values): CIF_loop_values = get_cif_527000_loop_values - num_of_atom_labels = cif_parser.get_num_of_atom_labels( - CIF_loop_values - ) + num_of_atom_labels = cif_parser.get_num_of_atom_labels(CIF_loop_values) assert num_of_atom_labels == 3 diff --git a/tests/system/test_system.py b/tests/system/test_system.py deleted file mode 100644 index 837fc31..0000000 --- a/tests/system/test_system.py +++ /dev/null @@ -1,35 +0,0 @@ -from util import folder -from run import system_analysis -import pytest - - -@pytest.mark.slow -def test_system_analysis(): - # 20240611_binary_2_unique_elements - dir_path = "tests/system/data/20240611_binary_2_unique_elements" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - - # 20240611_binary_3_unique_elements - dir_path = "tests/system/data/20240611_binary_3_unique_elements" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - - # 20240611_ternary_binary_combined - dir_path = ( - "tests/system/data/20240611_ternary_binary_combined" - ) - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - - # 20240612_ternary_only - dir_path = "tests/system/data/20240612_ternary_only" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - - # 20240531_ErCoIn_ternary_binary (~160 files) - dir_path = ( - "tests/system/data/20240531_ErCoIn_ternary_binary" - ) - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) diff --git a/tests/system/test_system_util.py b/tests/system/test_system_util.py index 114046c..27cfebb 100644 --- a/tests/system/test_system_util.py +++ b/tests/system/test_system_util.py @@ -13,10 +13,7 @@ def test_get_is_single_binary(is_single_binary_json_path): assert get_is_single_binary(json_file_path) == True assert get_is_double_binary(json_file_path) == False assert get_is_ternary(json_file_path) == False - assert ( - get_is_binary_ternary_combined(json_file_path) - == False - ) + assert get_is_binary_ternary_combined(json_file_path) == False @pytest.mark.fast @@ -25,10 +22,7 @@ def test_get_is_double_binary(is_double_binary_json_path): assert get_is_double_binary(json_file_path) == True assert get_is_single_binary(json_file_path) == False assert get_is_ternary(json_file_path) == False - assert ( - get_is_binary_ternary_combined(json_file_path) - == False - ) + assert get_is_binary_ternary_combined(json_file_path) == False @pytest.mark.fast @@ -36,10 +30,7 @@ def test_get_is_binary_ternary_combined( is_binary_ternary_combined_json_path, ): json_file_path = is_binary_ternary_combined_json_path - assert ( - get_is_binary_ternary_combined(json_file_path) - == True - ) + assert get_is_binary_ternary_combined(json_file_path) == True assert get_is_single_binary(json_file_path) == False assert get_is_double_binary(json_file_path) == False assert get_is_ternary(json_file_path) == False @@ -49,9 +40,6 @@ def test_get_is_binary_ternary_combined( def test_is_ternary(is_ternary_json_path): json_file_path = is_ternary_json_path assert get_is_ternary(json_file_path) == True - assert ( - get_is_binary_ternary_combined(json_file_path) - == False - ) + assert get_is_binary_ternary_combined(json_file_path) == False assert get_is_single_binary(json_file_path) == False assert get_is_double_binary(json_file_path) == False diff --git a/tests/test_full.py b/tests/test_full.py new file mode 100644 index 0000000..8fd840c --- /dev/null +++ b/tests/test_full.py @@ -0,0 +1,47 @@ +from run import system_analysis, coordination +import pytest + + +@pytest.mark.slow +def test_20240611_binary_2_unique_elements(): + # 20240611_binary_2_unique_elements + dir_path = "tests/data/20240611_binary_2_unique_elements" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) + coordination.process_each_folder(dir_path) + + +@pytest.mark.slow +def test_20240611_binary_3_unique_elements(): + # 20240611_binary_3_unique_elements + dir_path = "tests/data/20240611_binary_3_unique_elements" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) + coordination.process_each_folder(dir_path) + + +@pytest.mark.now +def test_20240611_ternary_binary_combined(): + # 20240611_ternary_binary_combined + dir_path = "tests/data/20240611_ternary_binary_combined" + # system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) + # coordination.process_each_folder(dir_path) + + +@pytest.mark.slow +def test_20240612_ternary_only(): + # 20240612_ternary_only + dir_path = "tests/data/20240612_ternary_only" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) + coordination.process_each_folder(dir_path) + + +@pytest.mark.slow +def test_20240531_ErCoIn_ternary_binary(): + # 20240531_ErCoIn_ternary_binary (~160 files) + dir_path = "tests/data/20240531_ErCoIn_ternary_binary" + system_analysis.generate_site_data(dir_path) + system_analysis.conduct_system_analysis(dir_path) + coordination.process_each_folder(dir_path) diff --git a/tests/test_main.py b/tests/test_main.py deleted file mode 100644 index f2174e0..0000000 --- a/tests/test_main.py +++ /dev/null @@ -1,78 +0,0 @@ -# from run import site -# import os -# import json -# import pytest -# import shutil -# import tempfile -# from deepdiff import DeepDiff - - -# def load_json(file_path): -# with open(file_path) as f: -# return json.load(f) - - -# def compare_json_files(file1, file2): -# json1 = load_json(file1) -# json2 = load_json(file2) -# diff = DeepDiff(json1, json2, ignore_order=True) -# assert not diff, f"JSON files are different: {diff}" - - -# def run_test_for_directory(cif_dir): -# """ -# Run integration test for a given CIF directory. - -# This function sets up a temporary directory, executes the main function -# to process the CIF files, and then compares the output JSON files -# """ -# temp_dir = tempfile.mkdtemp() -# temp_cif_dir = os.path.join(temp_dir, os.path.basename(cif_dir)) -# shutil.copytree(cif_dir, temp_cif_dir) -# script_path = "" -# site.run_site_analysis( -# script_path, -# is_iteractive_mode=False, -# given_dir_path=temp_cif_dir, -# ) - -# # Paths for expected and actual output files -# expected_element_pairs_file = os.path.join( -# cif_dir, -# "output", -# f"{os.path.basename(cif_dir)}_element_pairs.json", -# ) -# expected_site_pairs_file = os.path.join( -# cif_dir, -# "output", -# f"{os.path.basename(cif_dir)}_site_pairs.json", -# ) -# actual_element_pairs_file = os.path.join( -# temp_cif_dir, -# "output", -# f"{os.path.basename(cif_dir)}_element_pairs.json", -# ) -# actual_site_pairs_file = os.path.join( -# temp_cif_dir, -# "output", -# f"{os.path.basename(cif_dir)}_site_pairs.json", -# ) - -# compare_json_files(expected_element_pairs_file, actual_element_pairs_file) -# compare_json_files(expected_site_pairs_file, actual_site_pairs_file) - - -# @pytest.mark.fast -# def test_1810929_NiGa(): -# run_test_for_directory("tests/cif/1810929_NiGa") - - -# @pytest.mark.fast -# def test_1814810_ErCoIn(): -# run_test_for_directory("tests/cif/1814810_ErCoIn") - - -# # Main execution -# if __name__ == "__main__": -# test_1810929_NiGa() -# test_1814810_ErCoIn() diff --git a/util/data.py b/util/data.py index de6dc7d..953e62a 100644 --- a/util/data.py +++ b/util/data.py @@ -7,9 +7,7 @@ def get_mendeleev_numbers(data): """ data = "data/element_Mendeleev_numbers.xlsx" df = pd.read_excel(data, header=None) - elements = df.iloc[ - :, 0 - ] # Assuming elements are in the first column + elements = df.iloc[:, 0] # Assuming elements are in the first column mendeleev_numbers = df.iloc[ :, 1 ] # Assuming Mendeleev numbers are in the 6th column diff --git a/util/folder.py b/util/folder.py index f1edc5a..34bf476 100644 --- a/util/folder.py +++ b/util/folder.py @@ -11,13 +11,15 @@ def get_cif_dir_names(script_path): """ Returns a list of directories containing .cif files. """ + print("Scirpt path should be called onced") + print(script_path) dir_name_list = [ d for d in os.listdir(script_path) - if os.path.isdir(join(script_path, d)) + if os.path.isdir(os.path.join(script_path, d)) and any( file.endswith(".cif") - for file in os.listdir(join(script_path, d)) + for file in os.listdir(os.path.join(script_path, d)) ) ] @@ -25,7 +27,7 @@ def get_cif_dir_names(script_path): print( "No directories found in the current path containing .cif files!" ) - return None + return [] # Return an empty list instead of None return dir_name_list @@ -40,21 +42,17 @@ def get_json_dir_names(script_path): for d in directories: dir_path = os.path.join(script_path, d) if os.path.isdir(dir_path): - output_dir_path = os.path.join( - dir_path, "output" - ) - if os.path.exists( + output_dir_path = os.path.join(dir_path, "output") + if os.path.exists(output_dir_path) and os.path.isdir( output_dir_path - ) and os.path.isdir(output_dir_path): + ): files = os.listdir(output_dir_path) for file in files: if file.endswith(".json"): parent_dir_name = os.path.basename( dir_path ) # Get the parent directory name - dir_name_list.append( - parent_dir_name - ) + dir_name_list.append(parent_dir_name) break if not dir_name_list: @@ -73,8 +71,7 @@ def get_dir_list(ext, script_path): for d in os.listdir(script_path) if os.path.isdir(join(script_path, d)) and any( - file.endswith(ext) - for file in os.listdir(join(script_path, d)) + file.endswith(ext) for file in os.listdir(join(script_path, d)) ) ] @@ -93,9 +90,7 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): """ # Assuming get_binary_ternary_combined_cif_dir_list is fixed to return the list of directories unique_element_count_per_dir = ( - folder.get_binary_ternary_combined_cif_dir_list( - script_path - ) + folder.get_binary_ternary_combined_cif_dir_list(script_path) ) # Check if there are directories available @@ -117,17 +112,11 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): ) # Ask user to choose all or select specific folders - click.echo( - "\nWould you like to process each folder above sequentially?" - ) - process_all = click.confirm( - "(Default: Y)", default=True - ) + click.echo("\nWould you like to process each folder above sequentially?") + process_all = click.confirm("(Default: Y)", default=True) if not process_all: # Interactive selection of directory if user does not want all directories - input_str = input( - "\nEnter folder numbers to select (e.g., '1 3 5'): " - ) + input_str = input("\nEnter folder numbers to select (e.g., '1 3 5'): ") selected_dirs = [] # Process the input string @@ -137,17 +126,9 @@ def choose_binary_ternary_dir(script_path, ext=".cif"): selected_dir_paths = [] for choice in selected_dirs: - if ( - 1 - <= choice - <= len(unique_element_count_per_dir) - ): - selected_dir = unique_element_count_per_dir[ - choice - 1 - ][0] - selected_dir_path = os.path.join( - script_path, selected_dir - ) + if 1 <= choice <= len(unique_element_count_per_dir): + selected_dir = unique_element_count_per_dir[choice - 1][0] + selected_dir_path = os.path.join(script_path, selected_dir) selected_dir_paths.append(selected_dir_path) print(f"Selected: {selected_dir}") else: @@ -178,27 +159,15 @@ def choose_dir(script_path, ext=".cif"): print("\nAvailable folders containing CIF files:") for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = ( - get_cif_file_count_from_directory(dir_name) - ) - print( - f"{idx}. {dir_name}, {num_of_cif_files} files" - ) + num_of_cif_files = get_cif_file_count_from_directory(dir_name) + print(f"{idx}. {dir_name}, {num_of_cif_files} files") while True: try: - choice = int( - input( - "\nEnter folder # having .cif files: " - ) - ) + choice = int(input("\nEnter folder # having .cif files: ")) if 1 <= choice <= len(dir_names): - return join( - script_path, dir_names[choice - 1] - ) + return join(script_path, dir_names[choice - 1]) else: - print( - f"Please enter a number between 1 and {len(dir_names)}." - ) + print(f"Please enter a number between 1 and {len(dir_names)}.") except ValueError: print("Invalid input. Please enter a number.") @@ -220,16 +189,12 @@ def save_to_csv_directory(folder_info, df, base_filename): csv_filename = f"{folder_name}_{base_filename}.csv" # Save the DataFrame to the desired location (within the 'csv' sub-directory) - df.to_csv( - join(csv_directory, csv_filename), index=False - ) + df.to_csv(join(csv_directory, csv_filename), index=False) print(csv_filename, "saved") -def get_cif_file_count_from_directory( - directory, ext="*.cif" -): +def get_cif_file_count_from_directory(directory, ext="*.cif"): """ Counts .cif files in a given directory. """ @@ -246,9 +211,7 @@ def get_file_path_list(directory, ext="*.cif"): Lists all .cif files in the chosen folder and subfolders. """ # The recursive parameter allows searching through all subdirectories - return glob.glob( - os.path.join(directory, "**", ext), recursive=True - ) + return glob.glob(os.path.join(directory, "**", ext), recursive=True) def remove_directories(directory_list): @@ -292,13 +255,9 @@ def create_output_folder_for_neighbor( if is_coordination_num_used: nested_folder_name = "shortest_dist_CN" else: - nested_folder_name = ( - f"shortest_dist_cutoff_{radius}" - ) + nested_folder_name = f"shortest_dist_cutoff_{radius}" - nested_folder_path = os.path.join( - output_folder_path, nested_folder_name - ) + nested_folder_path = os.path.join(output_folder_path, nested_folder_name) if not os.path.exists(nested_folder_path): os.makedirs(nested_folder_path) @@ -327,9 +286,7 @@ def create_folder_under_output_dir(dir_path, folder_name): return nested_output_dir -def get_binary_ternary_combined_cif_dir_list( - script_path, ext=".cif" -): +def get_binary_ternary_combined_cif_dir_list(script_path, ext=".cif"): """ Returns a list of tuples containing directory name, number of unique elements, and file count @@ -340,12 +297,8 @@ def get_binary_ternary_combined_cif_dir_list( for dir_name in dir_names: cif_dir = os.path.join(script_path, dir_name) - file_count = get_cif_file_count_from_directory( - cif_dir - ) - file_path_list = get_file_path_list( - cif_dir, ext="*.cif" - ) + file_count = get_cif_file_count_from_directory(cif_dir) + file_path_list = get_file_path_list(cif_dir, ext="*.cif") atom_set = set() # Loop each cif file in the dir diff --git a/util/formula_parser.py b/util/formula_parser.py index ac664b2..8a2d195 100644 --- a/util/formula_parser.py +++ b/util/formula_parser.py @@ -22,18 +22,14 @@ def get_normalized_formula(formula): if element_index == "": normalized_index = 1 / index_sum else: - normalized_index = ( - float(element_index) / index_sum - ) + normalized_index = float(element_index) / index_sum normalized_formula_parts.append( f"{element}{normalized_index:.{demical_places}f}" ) # Join all parts into one string for the normalized formula - normalized_formula_str = "".join( - normalized_formula_parts - ) + normalized_formula_str = "".join(normalized_formula_parts) return normalized_formula_str @@ -68,9 +64,7 @@ def get_parsed_norm_formula(formula): and normalized index. """ normalized_formula = get_normalized_formula(formula) - parsed_normalized_formula = get_parsed_formula( - normalized_formula - ) + parsed_normalized_formula = get_parsed_formula(normalized_formula) return parsed_normalized_formula @@ -78,9 +72,7 @@ def get_unique_elements_from_formulas(formulas: list[str]): """ Returns unique elements from a list of formulas. """ - unique_elements = ( - set() - ) # Create a set to store unique elements + unique_elements = set() # Create a set to store unique elements for formula in formulas: parsed_formula = get_parsed_formula( @@ -88,9 +80,7 @@ def get_unique_elements_from_formulas(formulas: list[str]): ) # Assume this function returns a list of tuples for element, _ in parsed_formula: if element: # Ensure that element is not empty - unique_elements.add( - element - ) # Add the element to the set + unique_elements.add(element) # Add the element to the set return unique_elements @@ -111,9 +101,7 @@ def get_mendeleev_sorted_formula(formula: str) -> list: parsed_formula = get_parsed_formula(formula) for element, _ in parsed_formula: unique_elements.add(element) - sorted_unique_elements = sort.sort_by_mendeleev( - unique_elements - ) + sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) return sorted_unique_elements @@ -123,25 +111,17 @@ def get_RMX_sorted_formula_from_formulas(unique_formulas): Mendeleev numbers, and returns the sorted elements as R, M, and X. """ # Parse unique elements from the given set of formulas - unique_elements = get_unique_elements_from_formulas( - unique_formulas - ) + unique_elements = get_unique_elements_from_formulas(unique_formulas) # Sort these elements by their Mendeleev numbers - sorted_unique_elements = sort.sort_by_mendeleev( - unique_elements - ) + sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) # Ensure that there are at least three elements to unpack if len(sorted_unique_elements) < 3: - raise ValueError( - "Not enough elements to form R, M, X." - ) + raise ValueError("Not enough elements to form R, M, X.") # Unpack the first three elements as R, M, X - R_element, M_element, X_element = ( - sorted_unique_elements[:3] - ) + R_element, M_element, X_element = sorted_unique_elements[:3] return R_element, M_element, X_element @@ -159,9 +139,7 @@ def generate_ordered_bond_labels_from_RMX( ] -def count_formula_with_tags_in_ternary( - formula_tag_tuples, R, M, X -): +def count_formula_with_tags_in_ternary(formula_tag_tuples, R, M, X): """ Count RM_ht, RM_lt, RX_ht, RX_lt, MX_lt, MX_ht combinations, and other combinations with unspecified suffixes, @@ -184,29 +162,33 @@ def extract_elements(formula): return re.findall(r"[A-Z][a-z]*", formula) # Process each formula and suffix - for formula, suffix in formula_tag_tuples: + for formula, tag in formula_tag_tuples: elements = extract_elements(formula) elements_set = set(elements) + # Ignore hex, should be plotted on the main line + if tag == "hex": + continue + # Check and increment the appropriate counter if elements_set == {R, M}: - if suffix == "ht": + if tag == "ht": counts["RM_ht"] += 1 - elif suffix == "lt": + elif tag == "lt": counts["RM_lt"] += 1 else: counts["RM_others"] += 1 if elements_set == {R, X}: - if suffix == "ht": + if tag == "ht": counts["RX_ht"] += 1 - elif suffix == "lt": + elif tag == "lt": counts["RX_lt"] += 1 else: counts["RX_others"] += 1 if elements_set == {M, X}: - if suffix == "ht": + if tag == "ht": counts["MX_ht"] += 1 - elif suffix == "lt": + elif tag == "lt": counts["MX_lt"] += 1 else: counts["MX_others"] += 1 @@ -248,8 +230,7 @@ def get_composition_from_binary_ternary( total = sum(parts_dict.values()) if total > 0: normalized_parts = [ - round(parts_dict[el] / total, 3) - for el in elements + round(parts_dict[el] / total, 3) for el in elements ] # Normalize and round to 3 decimal places else: normalized_parts = [0] * len( diff --git a/util/prompt.py b/util/prompt.py index d9ccf0c..46e048f 100644 --- a/util/prompt.py +++ b/util/prompt.py @@ -34,16 +34,12 @@ def get_folder_indices(dir_names_with_cif): ) try: folder_indices = list( - set( - int(number) - for number in folder_numbers_str.split() - ) + set(int(number) for number in folder_numbers_str.split()) ) # Check if all entered indices are valid if not all( - 1 <= idx <= len(dir_names_with_cif) - for idx in folder_indices + 1 <= idx <= len(dir_names_with_cif) for idx in folder_indices ): raise ValueError( "One or more numbers are out of the valid range." @@ -51,8 +47,7 @@ def get_folder_indices(dir_names_with_cif): # Map the indices to directory names selected_dirs = { - idx: dir_names_with_cif[idx - 1] - for idx in folder_indices + idx: dir_names_with_cif[idx - 1] for idx in folder_indices } return selected_dirs @@ -65,26 +60,15 @@ def get_folder_indices(dir_names_with_cif): def get_user_input_folder_processing(dir_names, file_type): click.echo(f"\nFolders with {file_type} files:") for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = ( - folder.get_cif_file_count_from_directory( - dir_name - ) - ) - click.echo( - f"{idx}. {dir_name}, {num_of_cif_files} files" - ) + num_of_cif_files = folder.get_cif_file_count_from_directory(dir_name) + click.echo(f"{idx}. {dir_name}, {num_of_cif_files} files") - click.echo( - "\nWould you like to process each folder above sequentially?" - ) - is_sequentially_processed = click.confirm( - "(Default: Y)", default=True - ) + click.echo("\nWould you like to process each folder above sequentially?") + is_sequentially_processed = click.confirm("(Default: Y)", default=True) if is_sequentially_processed: selected_dirs = { - idx: name - for idx, name in enumerate(dir_names, start=1) + idx: name for idx, name in enumerate(dir_names, start=1) } else: selected_dirs = get_folder_indices(dir_names) @@ -93,20 +77,18 @@ def get_user_input_folder_processing(dir_names, file_type): if len(selected_dirs) == len(dir_names): click.echo("> Good! Let's process all the folders.") else: - click.echo( - "> Good! You've chosen the following folders:" - ) + click.echo("> Good! You've chosen the following folders:") for idx, dir_name in selected_dirs.items(): click.echo(f"{idx}. {dir_name}") return selected_dirs -def echo_folder_progress(idx, dir_name, num_selected_dirs): +def echo_folder_progress(idx, dir_name, num_selected_dirs, file_count=None): echo("\n") echo("=" * 50) # Top line of '=' characters echo( - f"Processing {dir_name} ({idx} out of {num_selected_dirs})" + f"Processing {dir_name}, {file_count} files, ({idx} out of {num_selected_dirs})" ) echo("=" * 50) # Bottom line of '=' characters diff --git a/util/sort.py b/util/sort.py index 0b734e5..18cd171 100644 --- a/util/sort.py +++ b/util/sort.py @@ -8,9 +8,7 @@ def sort_by_mendeleev(formula): sorted_formula = sorted( formula, - key=lambda x: mendeleev_numbers.get( - x, float("inf") - ), + key=lambda x: mendeleev_numbers.get(x, float("inf")), ) return list(sorted_formula) diff --git a/util/string_parser.py b/util/string_parser.py index 724f2a4..8455706 100755 --- a/util/string_parser.py +++ b/util/string_parser.py @@ -11,9 +11,7 @@ def remove_string_braket(value_string): def parse_formulas_with_underscore(formula_set): # Filter formulas containing an underscore - filtered_formulas = [ - formula for formula in formula_set if "_" in formula - ] + filtered_formulas = [formula for formula in formula_set if "_" in formula] # Parse the filtered formulas to separate the base formula and the suffix parsed_formulas = [] diff --git a/util/unit.py b/util/unit.py index 22e30dc..9004095 100755 --- a/util/unit.py +++ b/util/unit.py @@ -5,9 +5,7 @@ def get_radians_from_degrees(angles): """ Converts angles from degrees to radians and round to 5 decimal places. """ - radians = [ - round(np.radians(angle), 5) for angle in angles - ] + radians = [round(np.radians(angle), 5) for angle in angles] return radians @@ -22,7 +20,6 @@ def rounded_distance(distance, precision=2): def round_dict_values(dict, precision=3): rounded_dict = { - k: round(v, 3) if isinstance(v, float) else v - for k, v in dict.items() + k: round(v, 3) if isinstance(v, float) else v for k, v in dict.items() } return rounded_dict From 3b55cf288930e3fc5d08ce99249f7247db1c2d77 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 19 Jun 2024 20:26:32 -0400 Subject: [PATCH 16/35] Implement CifEnsemble for site JSON --- .../20240610_CN_12_14_element_pairs.json | 88 ++++ .../20240610_CN_12_14_element_pairs.xlsx | Bin 0 -> 8794 bytes .../20240610_CN_12_14_site_pairs.json | 104 +++++ .../20240610_CN_12_14_site_pairs.xlsx | Bin 0 -> 8890 bytes .../20240610_CN_12_14_CN_connections.xlsx | Bin 0 -> 14540 bytes .../coordination/CN_connections.xlsx | Bin 0 -> 14541 bytes .../histogram_element_pair_1.png | Bin 0 -> 76764 bytes .../output_backup/histogram_site_pair_1.png | Bin 0 -> 76473 bytes .../histogram_element_pair/Fe-Fe.png | Bin 0 -> 13157 bytes .../histogram_element_pair/Gd-Fe.png | Bin 0 -> 12656 bytes .../histogram_element_pair/La-La.png | Bin 0 -> 12632 bytes .../histogram_element_pair/Nd-Rh.png | Bin 0 -> 12453 bytes .../histogram_element_pair/Rh-In.png | Bin 0 -> 11986 bytes .../histogram_element_pair/Ru-Ru.png | Bin 0 -> 12731 bytes .../histogram_element_pair/Sm-Sm.png | Bin 0 -> 12862 bytes .../histogram_site_pair/Fe-Fe.png | Bin 0 -> 13408 bytes .../histogram_site_pair/Gd-Fe.png | Bin 0 -> 13126 bytes .../histogram_site_pair/La-La.png | Bin 0 -> 12632 bytes .../histogram_site_pair/Nd-Rh.png | Bin 0 -> 12453 bytes .../histogram_site_pair/Rh-In.png | Bin 0 -> 12031 bytes .../histogram_site_pair/Ru-Ru.png | Bin 0 -> 12731 bytes .../histogram_site_pair/Sm-Sm.png | Bin 0 -> 12862 bytes .../output_backup/summary_element.txt | 39 ++ .../20250605_Mo_element_pairs.json | 322 +++++++++++++ .../20250605_Mo_element_pairs.xlsx | Bin 0 -> 5997 bytes .../output_backup/20250605_Mo_site_pairs.json | 322 +++++++++++++ .../output_backup/20250605_Mo_site_pairs.xlsx | Bin 0 -> 5997 bytes .../20250605_Mo_CN_connections.xlsx | Bin 0 -> 47079 bytes .../coordination/CN_connections.xlsx | Bin 0 -> 47078 bytes .../histogram_element_pair_1.png | Bin 0 -> 55957 bytes .../output_backup/histogram_site_pair_1.png | Bin 0 -> 55957 bytes .../histogram_element_pair/Mo-Mo.png | Bin 0 -> 18823 bytes .../histogram_site_pair/Mo-Mo.png | Bin 0 -> 18823 bytes 20250605_Mo/output_backup/summary_element.txt | 4 + .../updated_20250605_Mo_site_pairs.json | 428 ++++++++++++++++++ coordination/unary.py | 102 ----- {coordination => core/coordination}/angle.py | 0 .../coordination}/environment_output.py | 0 .../coordination}/polyhedron.py | 0 .../coordination}/structure.py | 0 {run => core/run}/coordination.py | 2 +- core/run/site.py | 103 +++++ run/system_analysis.py => core/run/system.py | 9 +- {postprocess => core/site}/bond_missing.py | 11 +- {postprocess => core/site}/excel.py | 0 .../site/handler.py | 99 ++-- {postprocess => core/site}/histogram.py | 0 {postprocess => core/site}/pair_order.py | 6 +- {postprocess => core/site}/writer.py | 0 {postprocess => core}/system/figure/binary.py | 6 +- {postprocess => core}/system/figure/color.py | 0 .../system/figure/hexagon.py | 2 +- .../system/figure/ternary.py | 4 +- {postprocess => core}/system/system_color.py | 8 +- {postprocess => core}/system/system_excel.py | 0 {postprocess => core}/system/system_figure.py | 6 +- .../system/system_handler.py | 4 +- {postprocess => core}/system/system_util.py | 64 +-- {preprocess => core/util}/__init__.py | 0 {util => core/util}/folder.py | 3 +- {util => core/util}/formula_parser.py | 1 - {util => core/util}/prompt.py | 2 +- core/util/save.py | 7 + {util => core/util}/string_parser.py | 0 data/element_Mendeleev_numbers.xlsx | Bin 10500 -> 0 bytes data/~$element_Mendeleev_numbers.xlsx | Bin 165 -> 0 bytes filter/occupancy.py | 193 -------- main.py | 4 +- plot-histogram.py | 4 +- postprocess/bond.py | 262 ----------- preprocess/cif_editor.py | 267 ----------- preprocess/cif_parser.py | 288 ------------ preprocess/cif_parser_handler.py | 82 ---- preprocess/format.py | 133 ------ preprocess/supercell.py | 304 ------------- preprocess/supercell_handler.py | 14 - run/site.py | 198 -------- site_element_pair_data.json | 73 ++- site_site_pair_data.json | 100 ++-- test-polyhedron.py | 91 ---- tests/cif/1810929_NiGa/1830597.cif | 131 ------ .../output/1810929_NiGa_element_pairs.json | 18 - .../output/1810929_NiGa_site_pairs.json | 26 -- tests/cif/1814810_ErCoIn/1814810.cif | 139 ------ .../output/1814810_ErCoIn_element_pairs.json | 42 -- .../output/1814810_ErCoIn_site_pairs.json | 70 --- tests/conftest.py | 58 --- .../1300872_bi.cif | 129 ------ .../1956508.cif | 125 ----- tests/filter/test_occupancy.py | 216 --------- tests/postprocess/test_pair_order.py | 59 --- tests/preprocess/cifs/cif_parser/1817291.cif | 315 ------------- tests/preprocess/test_cif_parser.py | 28 -- tests/system/test_system_util.py | 2 +- util/__init__.py | 0 util/data.py | 14 - util/sort.py | 14 - util/unit.py | 25 - 98 files changed, 1614 insertions(+), 3556 deletions(-) create mode 100644 20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json create mode 100644 20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.xlsx create mode 100644 20240610_CN_12_14/output_backup/20240610_CN_12_14_site_pairs.json create mode 100644 20240610_CN_12_14/output_backup/20240610_CN_12_14_site_pairs.xlsx create mode 100644 20240610_CN_12_14/output_backup/coordination/20240610_CN_12_14_CN_connections.xlsx create mode 100644 20240610_CN_12_14/output_backup/coordination/CN_connections.xlsx create mode 100644 20240610_CN_12_14/output_backup/histogram_element_pair_1.png create mode 100644 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{postprocess => core/site}/bond_missing.py (85%) rename {postprocess => core/site}/excel.py (100%) rename test-cifkit-integration.py => core/site/handler.py (55%) rename {postprocess => core/site}/histogram.py (100%) rename {postprocess => core/site}/pair_order.py (91%) rename {postprocess => core/site}/writer.py (100%) rename {postprocess => core}/system/figure/binary.py (92%) rename {postprocess => core}/system/figure/color.py (100%) rename {postprocess => core}/system/figure/hexagon.py (99%) rename {postprocess => core}/system/figure/ternary.py (98%) rename {postprocess => core}/system/system_color.py (97%) rename {postprocess => core}/system/system_excel.py (100%) rename {postprocess => core}/system/system_figure.py (99%) rename {postprocess => core}/system/system_handler.py (92%) rename {postprocess => core}/system/system_util.py (83%) rename {preprocess => core/util}/__init__.py (100%) mode change 100644 => 100755 rename {util => core/util}/folder.py (99%) rename {util => core/util}/formula_parser.py (99%) rename {util => core/util}/prompt.py (99%) create mode 100644 core/util/save.py rename {util => core/util}/string_parser.py (100%) delete mode 100644 data/element_Mendeleev_numbers.xlsx delete mode 100644 data/~$element_Mendeleev_numbers.xlsx delete mode 100644 filter/occupancy.py delete mode 100644 postprocess/bond.py delete mode 100644 preprocess/cif_editor.py delete mode 100755 preprocess/cif_parser.py delete mode 100644 preprocess/cif_parser_handler.py delete mode 100644 preprocess/format.py delete mode 100755 preprocess/supercell.py delete mode 100644 preprocess/supercell_handler.py delete mode 100644 run/site.py delete mode 100644 test-polyhedron.py delete mode 100644 tests/cif/1810929_NiGa/1830597.cif delete mode 100644 tests/cif/1810929_NiGa/output/1810929_NiGa_element_pairs.json delete mode 100644 tests/cif/1810929_NiGa/output/1810929_NiGa_site_pairs.json delete mode 100644 tests/cif/1814810_ErCoIn/1814810.cif delete mode 100644 tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_element_pairs.json delete mode 100644 tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_site_pairs.json delete mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif delete mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif delete mode 100644 tests/filter/test_occupancy.py delete mode 100644 tests/postprocess/test_pair_order.py delete mode 100644 tests/preprocess/cifs/cif_parser/1817291.cif delete mode 100644 tests/preprocess/test_cif_parser.py delete mode 100755 util/__init__.py delete mode 100644 util/data.py delete mode 100644 util/sort.py delete mode 100755 util/unit.py diff --git a/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json b/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json new file mode 100644 index 0000000..5cbd459 --- /dev/null +++ b/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json @@ -0,0 +1,88 @@ +{ + "Fe-Fe": { + 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2.504, 2.504 +Pair: La-La, Count: 2, Distances: 3.722, 3.722 +Pair: Ru-Ru, Count: 2, Distances: 2.648, 2.648 +Pair: Gd-Fe, Count: 1, Distances: 2.970 +Pair: Nd-Rh, Count: 1, Distances: 3.033 +Pair: Rh-In, Count: 1, Distances: 2.732 +Pair: Sm-Sm, Count: 1, Distances: 3.582 + +Missing pairs: +Fe-In +Fe-Rh +Fe-Ru +Gd-Gd +Gd-In +Gd-Rh +Gd-Ru +In-In +La-Fe +La-Gd +La-In +La-Nd +La-Rh +La-Ru +La-Sm +Nd-Fe +Nd-Gd +Nd-In +Nd-Nd +Nd-Ru +Nd-Sm +Rh-Rh +Ru-In +Ru-Rh +Sm-Fe +Sm-Gd +Sm-In +Sm-Rh +Sm-Ru diff --git a/20250605_Mo/output_backup/20250605_Mo_element_pairs.json b/20250605_Mo/output_backup/20250605_Mo_element_pairs.json new file mode 100644 index 0000000..a123679 --- /dev/null +++ b/20250605_Mo/output_backup/20250605_Mo_element_pairs.json @@ -0,0 +1,322 @@ +{ + "Mo-Mo": { + "1214004": [ + { + "dist": "2.728", + "mixing": "4" + } + ], + "1832000": [ + { + "dist": "2.722", + "mixing": "4" + } + ], + "554360": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "534333": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "250388": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "1602683": [ + { + "dist": "2.728", + "mixing": "4" + } + ], + "261168": [ + { + "dist": "2.719", + "mixing": "4" + } + ], + "311289": [ + { + "dist": "2.726", + "mixing": "4" + } + ], + "453052": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "1928761": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "452158": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "261440": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "534168": [ + { + "dist": "2.723", + "mixing": "4" + } + ], + "260171": [ + { + "dist": "2.72", + "mixing": "4" + } + ], + "1928758": [ + { + "dist": "2.726", + "mixing": "4" + } + ], + "534555": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "457970": [ + { + "dist": "2.719", + "mixing": "4" + } + ], + "1012697": [ + { + "dist": "2.747", + "mixing": "4" + } + ], + "1928767": [ + { + "dist": "2.725", + "mixing": "4" + } + ], + "534556": [ + { + "dist": 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b/20250605_Mo/output_backup/summary_element.txt @@ -0,0 +1,4 @@ +Summary: +Pair: Mo-Mo, Count: 53, Distances: 2.718, 2.719, 2.719, 2.719, 2.719, 2.719, 2.719, 2.720, 2.720, 2.721, 2.722, 2.722, 2.723, 2.724, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.726, 2.726, 2.726, 2.726, 2.726, 2.727, 2.728, 2.728, 2.728, 2.728, 2.747 + +Missing pairs: diff --git a/20250605_Mo/output_backup/updated_20250605_Mo_site_pairs.json b/20250605_Mo/output_backup/updated_20250605_Mo_site_pairs.json new file mode 100644 index 0000000..e391331 --- /dev/null +++ b/20250605_Mo/output_backup/updated_20250605_Mo_site_pairs.json @@ -0,0 +1,428 @@ +{ + "Mo-Mo": { + "1214004": [ + { + "dist": "2.728", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1832000": [ + { + "dist": "2.722", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "554360": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "534333": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "250388": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1602683": [ + { + "dist": "2.728", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "261168": [ + { + "dist": "2.719", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "311289": [ + { + "dist": "2.726", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "453052": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1928761": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "452158": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "261440": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "534168": [ + { + "dist": "2.723", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "260171": [ + { + "dist": "2.720", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1928758": [ + { + "dist": "2.726", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "534555": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "457970": [ + { + "dist": "2.719", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1012697": [ + { + "dist": "2.747", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1928767": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "534556": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1715410": [ + { + "dist": "2.719", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "456885": [ + { + "dist": "2.727", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1040273": [ + { + "dist": "2.726", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1949632": [ + { + "dist": "2.728", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "453847": [ + { + "dist": "2.718", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "313786": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "250697": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1928805": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "554708": [ + { + "dist": "2.728", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "250709": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1928812": [ + { + "dist": "2.726", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "527281": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "Mo_test": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1928796": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "250097": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "458684": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "458727": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1210794": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "529731": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "456873": [ + { + "dist": "2.719", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "305024": [ + { + "dist": "2.726", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "309030": [ + { + "dist": "2.724", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "534840": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1962402": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1324324": [ + { + "dist": "2.721", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "250190": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1324292": [ + { + "dist": "2.722", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "546208": [ + { + "dist": "2.720", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1323467": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "304922": [ + { + "dist": "2.719", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1323471": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "535031": [ + { + "dist": "2.719", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ], + "1210864": [ + { + "dist": "2.725", + "mixing": "4", + "formula": "Mo", + "structure_type": "W" + } + ] + } +} \ No newline at end of file diff --git a/coordination/unary.py b/coordination/unary.py deleted file mode 100644 index 37dc9f4..0000000 --- a/coordination/unary.py +++ /dev/null @@ -1,102 +0,0 @@ -import numpy as np -from coordination import handler as cn_handler -from coordination import unary as cn_unary -from coordination import calculator as cn_calculator -from util import folder - - -def compute_shortest_distance_for_unary(connected_points): - if not len(connected_points) == 1: - return None - - # Directly access the first and only item in the dictionary - first_key = next(iter(connected_points)) - return connected_points[first_key][0][1] - - -def compute_average_radius_by_shortest_dist( - connected_points_group, -): - element_shortest_dists = [] - for connected_points in connected_points_group: - # Compute the shortest distance for the file - shortest_dist = cn_unary.compute_shortest_distance_for_unary( - connected_points - ) - element_shortest_dists.append(shortest_dist) - - rads = np.array(element_shortest_dists) / 2 - avg_rad = np.round(np.average(rads), 3) - - # print("Rads:", rads) - # print("Average_radius:", avg_rad) - if element_shortest_dists: - return avg_rad - else: - return 0 - - -def get_coordination_number_by_dist_min( - connected_points_group, -): - """ - Computes the largest gap index for each group of connected points based on the shortest distance. - """ - largest_gap_indices = [] - - for connected_points in connected_points_group: - first_key = next(iter(connected_points)) - connection_data = connected_points[first_key] - - # Consider the first 20 only, or all if fewer than 20 - connection_data = connection_data[:20] - shortest_dist = connection_data[0][1] - - previous_norm_dist = None - largest_gap = 0 - largest_gap_index = 0 - - for i, connection in enumerate(connection_data): - pair_dist = connection[1] - norm_dist_by_shortest_dist = ( - cn_calculator.compute_normalized_value( - pair_dist, shortest_dist - ) - ) - # Calculate the gap and update if this gap is the largest seen - if previous_norm_dist is not None: - gap = abs(norm_dist_by_shortest_dist - previous_norm_dist) - if gap > largest_gap: - largest_gap = gap - largest_gap_index = i - - previous_norm_dist = norm_dist_by_shortest_dist - - # Store the largest gap index for this group of connected points - largest_gap_indices.append(largest_gap_index) - - return int(np.median(largest_gap_indices)) - - -def find_avg_radius_from_avg_dist_from_central_atom( - coordination_number, connected_points_group -): - avg_dists_from_central_atom = [] - - # Process for each conncetion points per file - for connected_points in connected_points_group: - first_key = next(iter(connected_points)) - all_dist_avg_per_file = 0.0 - - # Find the average dist from the central atom to all other - # points in the coordination number - for connection_data in connected_points[first_key][ - :coordination_number - ]: - all_dist_avg_per_file += float(connection_data[1]) - - avg_dists_from_central_atom.append( - all_dist_avg_per_file / coordination_number - ) - avg_radius = round(np.mean(avg_dists_from_central_atom) / 2, 3) - return avg_radius diff --git a/coordination/angle.py b/core/coordination/angle.py similarity index 100% rename from coordination/angle.py rename to core/coordination/angle.py diff --git a/postprocess/environment/environment_output.py b/core/coordination/environment_output.py similarity index 100% rename from postprocess/environment/environment_output.py rename to core/coordination/environment_output.py diff --git a/coordination/polyhedron.py b/core/coordination/polyhedron.py similarity index 100% rename from coordination/polyhedron.py rename to core/coordination/polyhedron.py diff --git a/coordination/structure.py b/core/coordination/structure.py similarity index 100% rename from coordination/structure.py rename to core/coordination/structure.py diff --git a/run/coordination.py b/core/run/coordination.py similarity index 99% rename from run/coordination.py rename to core/run/coordination.py index eb5ed44..abb8a9a 100644 --- a/run/coordination.py +++ b/core/run/coordination.py @@ -1,4 +1,4 @@ -from util import folder, prompt +from core.util import folder, prompt import pandas as pd from cifkit import Cif from cifkit.utils import string_parser diff --git a/core/run/site.py b/core/run/site.py new file mode 100644 index 0000000..2da5f4a --- /dev/null +++ b/core/run/site.py @@ -0,0 +1,103 @@ +import os +import time +import pandas as pd +from click import echo + +from core.site import ( + bond_missing, + excel, + histogram, + writer, +) +from core.util import folder, prompt +from core.site import handler as site_handler +from cifkit import CifEnsemble, Cif +from core.util.save import save_to_json + + +def run_site_analysis( + script_path, +): + """Runs the bond extraction procedure""" + prompt.prompt_site_analysis_intro() + dir_names_with_cif = folder.get_cif_dir_names(script_path) + selected_dirs = prompt.get_user_input_folder_processing( + dir_names_with_cif, ".cif" + ) + + num_selected_dirs = len(selected_dirs) + for idx, dir_path in enumerate(selected_dirs.values(), start=1): + overall_start_time = time.perf_counter() + prompt.echo_folder_progress(idx, dir_path, num_selected_dirs) + cif_ensemble = CifEnsemble(dir_path) + site_data = site_handler.get_site_pair_data_ordered_by_mendeleev( + cif_ensemble + ) + + save_to_json(site_data, "site_site_pair_data.json") + site_unique_element_pair_data = ( + site_handler.filter_with_minimum_distance_per_file(site_data) + ) + save_to_json( + site_unique_element_pair_data, "site_element_pair_data.json" + ) + + +# save_outputs( +# global_site_pair_dict, +# global_element_pair_dict, +# dir_name, +# file_path_list, +# log_list, +# overall_start_time, +# ) + +# def save_outputs( +# global_site_pair_dict, +# global_element_pair_dict, +# dir_path, +# file_path_list, +# log_list, +# overall_start_time, +# ): +# missing_element_pairs = bond_missing.get_sorted_missing_pairs( +# global_element_pair_dict +# ) + +# # PART 4: SAVE & PLOT +# if len(file_path_list) > 0: +# # Create a directory if needed +# output_directory_path = os.path.join(dir_path, "output") + +# # Check if the output directory exists, create it if it does not +# if not os.path.exists(output_directory_path): +# os.makedirs(output_directory_path) + +# excel.save_excel_json( +# global_site_pair_dict, +# global_element_pair_dict, +# dir_path, +# ) + +# # Save text file with element pairs +# writer.write_summary_and_missing_pairs_with_element_dict( +# global_element_pair_dict, +# missing_element_pairs, +# "summary_element.txt", +# dir_path, +# ) + +# echo("Generating histograms...") +# # Draw histograms +# histogram.draw_histograms( +# global_site_pair_dict, +# global_element_pair_dict, +# dir_path, +# ) + +# echo("Histograms saved.") + +# # Save log csv +# folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") +# total_elapsed_time = time.perf_counter() - overall_start_time +# echo(f"Total processing time: {total_elapsed_time:.2f}s") diff --git a/run/system_analysis.py b/core/run/system.py similarity index 95% rename from run/system_analysis.py rename to core/run/system.py index 0aa77d0..e95e7f6 100644 --- a/run/system_analysis.py +++ b/core/run/system.py @@ -1,17 +1,15 @@ import os import json import time -from click import echo -from util import prompt, folder -from preprocess import format -from postprocess.system import ( +from core.util import prompt, folder +from core.system import ( system_util, system_excel, system_figure, system_handler, system_color, ) -from run import site +from core.run import site def run_system_analysis(script_path): @@ -27,7 +25,6 @@ def run_system_analysis(script_path): def generate_site_data(dir_path): - format.preprocess_move_files_based_on_format_error(dir_path) file_path_list = folder.get_file_path_list(dir_path) json_file_path = get_json_file_path(dir_path) diff --git a/postprocess/bond_missing.py b/core/site/bond_missing.py similarity index 85% rename from postprocess/bond_missing.py rename to core/site/bond_missing.py index 63ece55..db94fa2 100644 --- a/postprocess/bond_missing.py +++ b/core/site/bond_missing.py @@ -1,5 +1,5 @@ from itertools import product -from postprocess import pair_order +from cifkit.utils.bond_pair import order_tuple_pair_by_mendeleev def get_sorted_missing_pairs(global_element_pair_dict): @@ -10,7 +10,7 @@ def get_sorted_missing_pairs(global_element_pair_dict): all_pairs = get_all_ordered_pairs_from_set(global_element_pair_dict) pairs_found = set( - tuple(pair_order.order_pair_by_mendeleev(tuple(pair.split("-")))) + tuple(order_tuple_pair_by_mendeleev(tuple(pair.split("-")))) for pair in global_element_pair_dict.keys() ) @@ -38,7 +38,7 @@ def get_all_ordered_pairs_from_set(pair_dict): # Order pairs based on Mendeleev ordering all_pairs_ordered = [ - tuple(pair_order.order_pair_by_mendeleev(pair)) for pair in all_pairs + tuple(order_tuple_pair_by_mendeleev(pair)) for pair in all_pairs ] # Remove duplicates from all possible pairs @@ -61,10 +61,7 @@ def get_all_ordered_pairs_from_list(pair_list): # Order pairs based on Mendeleev ordering and remove duplicates # Sort the list of unique ordered pairs based on the first element index all_pairs_ordered = sorted( - set( - tuple(pair_order.order_pair_by_mendeleev(pair)) - for pair in all_pairs - ), + set(tuple(order_tuple_pair_by_mendeleev(pair)) for pair in all_pairs), key=lambda x: ( unique_labels.index(x[0]), unique_labels.index(x[1]), diff --git a/postprocess/excel.py b/core/site/excel.py similarity index 100% rename from postprocess/excel.py rename to core/site/excel.py diff --git a/test-cifkit-integration.py b/core/site/handler.py similarity index 55% rename from test-cifkit-integration.py rename to core/site/handler.py index 078a63c..21223e9 100644 --- a/test-cifkit-integration.py +++ b/core/site/handler.py @@ -1,10 +1,7 @@ -import json -from cifkit import CifEnsemble -from collections import defaultdict -import postprocess.pair_order as pair_order -import itertools -from cifkit.utils import string_parser - +from cifkit import CifEnsemble, Cif +from cifkit.utils.string_parser import get_atom_type_from_label +from cifkit.utils.bond_pair import order_tuple_pair_by_mendeleev +from core.util.save import save_to_json """ Each pair of site labels is sorted @@ -16,15 +13,17 @@ pair is found, the dictionary is updated accordingly. """ -cif_ensemble = CifEnsemble( - "tests/data/20240611_ternary_binary_combined_cifkit" -) +# cif_ensemble = CifEnsemble( +# "tests/data/20240611_ternary_binary_combined_cifkit" +# ) -def process_cif_files(cif_ensemble): +def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): data = {} for cif in cif_ensemble.cifs: + cif: Cif print("Processing", cif.file_name) + mixing_info = cif.mixing_info_per_label_pair_sorted_by_mendeleev shortest_distances = cif.shortest_site_pair_distance # Alphabetically sort the label pair and find min distance per unique pair @@ -38,24 +37,41 @@ def process_cif_files(cif_ensemble): unique_label_pair_distances[sorted_pair] = distance # Get site unique label pair data sorted by mendeleev - for pair, distance in unique_label_pair_distances.items(): - site_element = string_parser.get_atom_type_from_label(pair[0]) - other_element = string_parser.get_atom_type_from_label(pair[1]) - sorted_pair = pair_order.order_pair_by_mendeleev( + for label_pair, distance in unique_label_pair_distances.items(): + site_element = get_atom_type_from_label(label_pair[0]) + other_element = get_atom_type_from_label(label_pair[1]) + + ordered_label_pair = order_tuple_pair_by_mendeleev(label_pair) + ordered_element_pair = order_tuple_pair_by_mendeleev( (site_element, other_element) ) - bond_key = f"{sorted_pair[0]}-{sorted_pair[1]}" + + bond_key = f"{ordered_element_pair[0]}-{ordered_element_pair[1]}" + if bond_key not in data: data[bond_key] = {} + if cif.file_name_without_ext not in data[bond_key]: data[bond_key][cif.file_name_without_ext] = [] + + # Get mixing info per pair + mixing_status = mixing_info.get(ordered_label_pair, "unknown") + + # Append data[bond_key][cif.file_name_without_ext].append( - {"dist": distance} + { + "dist": distance, + "mixing": mixing_status, + "formula": cif.formula, + "tag": cif.tag, + "structure": cif.structure, + } ) + remove_empty_keys(data) return data -def clean_dictionary(data): +def remove_empty_keys(data): """Remove keys with empty data""" cleaned_data = {} for bond, cif_dict in data.items(): @@ -66,13 +82,7 @@ def clean_dictionary(data): return cleaned_data -def save_to_json(data, json_file_path): - with open(json_file_path, "w") as file: - json.dump(data, file, indent=4) - print(f"Data has been saved to {json_file_path}.") - - -def calculate_minimum_distances(data): +def filter_with_minimum_distance_per_file(data): """Return the minimum distance per pair.""" min_distances = {} for bond, cif_dict in data.items(): @@ -83,41 +93,4 @@ def calculate_minimum_distances(data): return min_distances -# Main workflow -site_unique_label_pair_data = process_cif_files(cif_ensemble) -cleaned_data = clean_dictionary(site_unique_label_pair_data) -save_to_json(cleaned_data, "site_site_pair_data.json") -site_unique_element_pair_data = calculate_minimum_distances(cleaned_data) -save_to_json(site_unique_element_pair_data, "site_element_pair_data.json") - - -""" -Mendeleeve number: -Er 35 -Co 58 -In 75 -""" - -""" -Processing 1956508.cif -Er Co1 2.799 -In2 Co2 2.687 -In1 In2 2.949 -Co2 In2 2.687 -Co1 Er 2.799 - -From here, notice In2 Co2 is identical as Co2 and In2, therefore, -a single value of 2.687 and its sorted pair should be kept. - -Er Co1 2.799 -In2 Co2 2.687 -In1 In2 2.949 -""" - -""" -Step 4. Implement atomic mixing from CIF Ensemble -""" - -""" -Step 5. Now, find the element site info then -""" +# diff --git a/postprocess/histogram.py b/core/site/histogram.py similarity index 100% rename from postprocess/histogram.py rename to core/site/histogram.py diff --git a/postprocess/pair_order.py b/core/site/pair_order.py similarity index 91% rename from postprocess/pair_order.py rename to core/site/pair_order.py index 9609514..550c84c 100644 --- a/postprocess/pair_order.py +++ b/core/site/pair_order.py @@ -3,7 +3,7 @@ """ import pandas as pd -import preprocess.cif_parser as cif_parser +from cifkit.utils.cif_parser import get_atom_type_from_label def get_mendeleev_num_from_tuple(pair_tuple): @@ -11,8 +11,8 @@ def get_mendeleev_num_from_tuple(pair_tuple): Parses Mendeleev number for each label in the tuple. """ # Parse the first and second elements - first_element = cif_parser.get_atom_type(pair_tuple[0]) - second_element = cif_parser.get_atom_type(pair_tuple[1]) + first_element = get_atom_type_from_label(pair_tuple[0]) + second_element = get_atom_type_from_label(pair_tuple[1]) # Read Excel df = pd.read_excel("data/element_Mendeleev_numbers.xlsx") diff --git a/postprocess/writer.py b/core/site/writer.py similarity index 100% rename from postprocess/writer.py rename to core/site/writer.py diff --git a/postprocess/system/figure/binary.py b/core/system/figure/binary.py similarity index 92% rename from postprocess/system/figure/binary.py rename to core/system/figure/binary.py index b847f90..f708859 100644 --- a/postprocess/system/figure/binary.py +++ b/core/system/figure/binary.py @@ -1,8 +1,6 @@ -import numpy as np -from util import formula_parser -from os.path import join +from core.util import formula_parser import matplotlib.pyplot as plt -from postprocess.system.figure import hexagon +from core.system.figure import hexagon def draw_horizontal_lines_with_multiple_marks( diff --git a/postprocess/system/figure/color.py b/core/system/figure/color.py similarity index 100% rename from postprocess/system/figure/color.py rename to core/system/figure/color.py diff --git a/postprocess/system/figure/hexagon.py b/core/system/figure/hexagon.py similarity index 99% rename from postprocess/system/figure/hexagon.py rename to core/system/figure/hexagon.py index 3ceeec5..43a1623 100644 --- a/postprocess/system/figure/hexagon.py +++ b/core/system/figure/hexagon.py @@ -1,7 +1,7 @@ import random import numpy as np import matplotlib.pyplot as plt -from postprocess.system.figure import hexagon, color +from core.system.figure import hexagon, color def get_hexagon_points(center, size): diff --git a/postprocess/system/figure/ternary.py b/core/system/figure/ternary.py similarity index 98% rename from postprocess/system/figure/ternary.py rename to core/system/figure/ternary.py index fc5275d..34a642d 100644 --- a/postprocess/system/figure/ternary.py +++ b/core/system/figure/ternary.py @@ -1,7 +1,7 @@ import numpy as np import matplotlib.pyplot as plt -from postprocess.system import system_util, system_figure -from util import string_parser, formula_parser +from core.system import system_util, system_figure +from core.util import string_parser, formula_parser def get_point_in_triangle_from_ternary_index( diff --git a/postprocess/system/system_color.py b/core/system/system_color.py similarity index 97% rename from postprocess/system/system_color.py rename to core/system/system_color.py index c9cda86..cf38877 100644 --- a/postprocess/system/system_color.py +++ b/core/system/system_color.py @@ -6,12 +6,12 @@ import matplotlib.pyplot as plt from matplotlib import colors as mcolors -from postprocess.system.figure import ternary -from util import formula_parser -from postprocess.system.figure.color import ( +from core.system.figure import ternary +from core.util import formula_parser +from core.system.figure.color import ( get_hexagon_vertex_colors, ) -from postprocess.system import system_util +from core.system import system_util def plot_ternary_color_map( diff --git a/postprocess/system/system_excel.py b/core/system/system_excel.py similarity index 100% rename from postprocess/system/system_excel.py rename to core/system/system_excel.py diff --git a/postprocess/system/system_figure.py b/core/system/system_figure.py similarity index 99% rename from postprocess/system/system_figure.py rename to core/system/system_figure.py index 0d9702b..d733c7f 100644 --- a/postprocess/system/system_figure.py +++ b/core/system/system_figure.py @@ -1,9 +1,9 @@ import numpy as np import os -from util import formula_parser, prompt, sort +from core.util import formula_parser, prompt import matplotlib.pyplot as plt -from postprocess.system import system_util -from postprocess.system.figure import ( +from core.system import system_util +from core.system.figure import ( hexagon, ternary, binary, diff --git a/postprocess/system/system_handler.py b/core/system/system_handler.py similarity index 92% rename from postprocess/system/system_handler.py rename to core/system/system_handler.py index 4ff9c7c..8d81de1 100644 --- a/postprocess/system/system_handler.py +++ b/core/system/system_handler.py @@ -1,5 +1,5 @@ -from postprocess.system import system_util -from util import prompt +from core.system import system_util +from core.util import prompt def get_structure_dict( diff --git a/postprocess/system/system_util.py b/core/system/system_util.py similarity index 83% rename from postprocess/system/system_util.py rename to core/system/system_util.py index 3fa1813..90acc6d 100644 --- a/postprocess/system/system_util.py +++ b/core/system/system_util.py @@ -3,17 +3,8 @@ import numpy as np import pandas as pd import click -from preprocess import cif_parser -from util import prompt, formula_parser, sort, string_parser -from postprocess.system import system_util - - -def clean_formula(formula): - return formula.replace("~", "").replace(" ", "").replace("'", "") - - -def clean_structure_type(structure_type): - return structure_type.split(",")[0].replace("~", "") +from core.util import prompt, formula_parser, string_parser +from core.system import system_util def write_json_data(file_path, data): @@ -26,57 +17,6 @@ def read_json_data(file_path): return json.load(file) -def parse_data_from_json_and_file(data, cif_directory): - unique_pairs = [] - unique_structure_types = [] - unique_formulas = [] - for key, site_pairs in data.items(): - unique_pairs.append(key) - for cif_id, cif_data_list in site_pairs.items(): - cif_file_path = os.path.join(cif_directory, f"{cif_id}.cif") - - # Get tag information - if os.path.exists(cif_file_path): - try: - # Parse tag - ( - _, - _, - tag_string, - _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line( - cif_file_path - ) - block = cif_parser.get_cif_block(cif_file_path) - - formula = clean_formula( - block.find_value("_chemical_formula_structural") - ) - structure_type = clean_structure_type( - block.find_value("_chemical_name_structure_type") - ) - # Do not append tag with "rt" - if tag_string and tag_string != "rt": - formula = formula + "_" + tag_string - - for pair in cif_data_list: - pair["formula"] = formula - pair["structure_type"] = structure_type - unique_structure_types.append(structure_type) - unique_formulas.append(formula) - except Exception as e: - print(f"Failed to process {cif_file_path}: {e}") - else: - print(f"File not found: {cif_file_path}") - - return ( - data, - unique_pairs, - set(unique_structure_types), - set(unique_formulas), - ) - - def initialize_pair_data(): return { "bond_lengths": [], # List to store bond lengths diff --git a/preprocess/__init__.py b/core/util/__init__.py old mode 100644 new mode 100755 similarity index 100% rename from preprocess/__init__.py rename to core/util/__init__.py diff --git a/util/folder.py b/core/util/folder.py similarity index 99% rename from util/folder.py rename to core/util/folder.py index 34bf476..ed43f97 100644 --- a/util/folder.py +++ b/core/util/folder.py @@ -3,8 +3,7 @@ import click from os.path import join, exists from shutil import rmtree, move -from preprocess import cif_parser, cif_parser_handler -from util import folder +from core.util import folder def get_cif_dir_names(script_path): diff --git a/util/formula_parser.py b/core/util/formula_parser.py similarity index 99% rename from util/formula_parser.py rename to core/util/formula_parser.py index 8a2d195..7b4d648 100644 --- a/util/formula_parser.py +++ b/core/util/formula_parser.py @@ -1,5 +1,4 @@ import re -from util import sort def get_normalized_formula(formula): diff --git a/util/prompt.py b/core/util/prompt.py similarity index 99% rename from util/prompt.py rename to core/util/prompt.py index 46e048f..4285689 100644 --- a/util/prompt.py +++ b/core/util/prompt.py @@ -2,7 +2,7 @@ import click import logging from click import style, 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zzwM_#H`Pjp*Rl#{a?F5{uT1KF(sE1{Y8<1SZe*Bz zsaA6u+mhBRIf*ohK%E+HxGOmT56RCo2wR`e6E8ROTBbLx8#bNowNAO{I{}*-k6GPX znA(PAa+>8Pp5Yg!ns2<%zuk1WMUe1e$!V9|%F^LgTWO*{^!lLdfbv4d2naBO8h)W{ zfb^B7{6jlTWad|)#I!keN{`c|Y##|yz$zKzow^;VE#moj#5W_h6O?DFDbM@^EY{$! zvQ!tOhl%1|nHu;5J;IQY`QOVLcwfo+bdO3CFwO%&vdDcHS&^BsS!XwXs-%YA;(T8fJ>WJNZo`*t zX`)BMa+xt_p*s}x*lcG>=Q~7*W{P|?oX#-7#C+Rpg*>WKfPmLL}H9`l##0FN~xU~n-t zF8X^o=n!%Y!NH7LCBxoIRI__hIx}%bjKO3#kMF~MbKB&g1LW!g!sHx!#At*V?&cUU zaZ7@^sANWksvVFQ%Wl#~tZ40+(lE4Ks;kNh$5hMbh*+AiQ#I0Yn$fpHUl3ywc9H9Rou7H zS0^2rU(>QH)9nOF)`#cPBG$f%B!M_;Es3i8F}gOQ4sX`G2FnX|`|s6J6r*jWlHfr^ zZx>#JUmp~d3e4?s3aMN(O;66gaypcQyRBs^X5zeUI`9_1kAAvfAJUifklRe-bg@B* zYfI4UnRKlL>_L)FFiQ43H5^&GKc$W zPhuQRvRn@i0@3_HHF7agqI7xpys9~CWQgGwL# z>{s>Je7^PYuMJmmm_LAz??i}e{H0FjSK!~P1^x%D;ktO?mwZc1QUM{xbpgEA-df`ahw!kW4mY-e2$T zes3$>vWgZ^(XI!LR3>Un%@Or2dJAf+DAYg8D~*{T2TA io$#;l&s2Yb|GqCO%D_Ri3kCHQ^7Dqoa4Xu!*8c%KLx str: - """ - Gets file-level atomic site mixing info for a given set of CIF loop values. - """ - is_full_occupancy = True - - coord_occupancy_sum = get_coord_occupancy_sum(cif_loop_values) - - # Now check summed occupancies - for _, occupancy_sum in coord_occupancy_sum.items(): - if occupancy_sum != 1: - is_full_occupancy = False - - # Check for atomic mixing - num_atom_labels = len(cif_loop_values[0]) - is_atomic_mixing = len(coord_occupancy_sum) != num_atom_labels - - if is_atomic_mixing and not is_full_occupancy: - # "deficiency" - return "1" - - elif is_atomic_mixing and is_full_occupancy: - # "full_occupancy_atomic_mixing" - return "2" - - elif not is_atomic_mixing and not is_full_occupancy: - # "deficiency_no_atomic_mixing" - return "3" - - elif is_full_occupancy: - # "full_occupancy" - return "4" - else: - return None - - -def get_all_possible_ordered_label_pairs(cif_loop_values): - """ - Generates all possible unique ordered label pairs from CIF loop values. - """ - # Get a list of unique pairs from atomic labels - label_list = cif_parser.get_atom_label_list(cif_loop_values) - all_possible_label_pairs = list(product(label_list, repeat=2)) - - # Step 1: Sort each pair to standardize order - sorted_pairs = pair_order.sort_tuple_in_list(all_possible_label_pairs) - - # Step 2: Get only the unique pairs - unique_sorted_pairs = list(set(sorted_pairs)) - - # Step 3. Order pairs based on Mendeleev ordering - unique_sorted_pairs_ordered = [ - tuple(pair_order.order_pair_by_mendeleev(pair)) - for pair in unique_sorted_pairs - ] - - return unique_sorted_pairs_ordered - - -# Get atom site mixing label for all pairs possible -def get_atom_site_mixing_dict(atom_site_mixing_file_info, cif_loop_values): - """ - Gets atomic site mixing dictionary for all possible label pairs using cif loop values. - """ - - atom_site_pair_dict = {} - unique_ordered_label_pairs = get_all_possible_ordered_label_pairs( - cif_loop_values - ) - - # Step 1. Check full occupacny at the file level - if atom_site_mixing_file_info == "4": - for pair in unique_ordered_label_pairs: - atom_site_pair_dict[pair] = "4" - - # Get label dict info and site occupancy sum - cif_loop_value_dict = cif_parser.get_cif_loop_value_dict(cif_loop_values) - occupancy_sum = get_coord_occupancy_sum(cif_loop_values) - - # Step 2. If not, loop through every ordered label pair per file - if atom_site_mixing_file_info != "4": - for pair in unique_ordered_label_pairs: - # Step 1: For the given pair, get the coordinate and occupany info - first_label_coord = cif_loop_value_dict[pair[0]]["coordinates"] - second_label_coord = cif_loop_value_dict[pair[1]]["coordinates"] - - first_label_occ = cif_loop_value_dict[pair[0]]["occupancy"] - second_label_occ = cif_loop_value_dict[pair[1]]["occupancy"] - - # Step 3. Check full occupacny at the pair level - - # Assign "4" for "full_occupancy" - if first_label_occ == 1 and second_label_occ == 1: - atom_site_pair_dict[pair] = "4" - continue - - # Step 4. Check deficiecny at the pair level - # Check whehter one of the sites is deficient - is_first_label_site_deficient = None - is_second_label_deficient = None - - if first_label_occ < 1 or second_label_occ < 1: - if occupancy_sum[first_label_coord] < 1: - is_first_label_site_deficient = True - else: - is_first_label_site_deficient = False - - if occupancy_sum[second_label_coord] < 1: - is_second_label_deficient = True - - else: - is_second_label_deficient = False - - # Step 5. Check mixing at the pair level - # Subtract current label coordinates occupancy from the sum, - # If is zero, then no atomic mixing - - is_first_label_atomic_mixed = None - is_second_label_atomic_mixed = None - - if (occupancy_sum[first_label_coord] - first_label_occ) == 0: - is_first_label_atomic_mixed = False - else: - is_first_label_atomic_mixed = True - - if (occupancy_sum[second_label_coord] - second_label_occ) == 0: - is_second_label_atomic_mixed = False - else: - is_second_label_atomic_mixed = True - - # Step 6. Assign occupancy category for each label pair - - # Assign "3" for "deficiency_no_atomic_mixing" - # Check 1. One of the labels is deficient - # Check 2. Both labels are not atomic mixed - if ( - is_first_label_site_deficient or is_second_label_deficient - ) and ( - not is_first_label_atomic_mixed - and not is_second_label_atomic_mixed - ): - atom_site_pair_dict[pair] = "3" - - # Assign "2" for "full_occupancy_atomic_mixing" - # Check 1. Both labels are not deficient - # Check 2. At least one label is atomic mixed - if ( - not is_first_label_site_deficient - and not is_second_label_deficient - ) and ( - is_first_label_atomic_mixed or is_second_label_atomic_mixed - ): - atom_site_pair_dict[pair] = "2" - - # Assign "1" for "deficiency" - # Check 1. At least one label is deficient - # Check 2. At least one label mixed - if ( - is_first_label_site_deficient or is_second_label_deficient - ) and ( - is_first_label_atomic_mixed or is_second_label_atomic_mixed - ): - atom_site_pair_dict[pair] = "1" - - return atom_site_pair_dict diff --git a/main.py b/main.py index c7ee5e4..0cb41d2 100644 --- a/main.py +++ b/main.py @@ -15,7 +15,7 @@ """ import os -from run import site, system_analysis, coordination +from core.run import site, system, coordination def main(): @@ -36,7 +36,7 @@ def main(): if choice == "1": site.run_site_analysis(script_path) elif choice == "2": - system_analysis.run_system_analysis(script_path) + system.run_system_analysis(script_path) elif choice == "3": coordination.run_coordination(script_path) diff --git a/plot-histogram.py b/plot-histogram.py index b507b2e..cd46891 100644 --- a/plot-histogram.py +++ b/plot-histogram.py @@ -4,8 +4,8 @@ import click from click import echo -from postprocess import histogram -from util import folder, prompt +from core.site import histogram +from core.util import folder, prompt def plot_histogram(): diff --git a/postprocess/bond.py b/postprocess/bond.py deleted file mode 100644 index 0f1e986..0000000 --- a/postprocess/bond.py +++ /dev/null @@ -1,262 +0,0 @@ -""" -This module offers functions for molecular structure analysis, focusing on -processing, ordering, and analyzing atom pairs within CIF data. Capabilities -include processing and ordering atom pairs by distance, generating all possible -unique ordered label pairs, identifying missing pairs not in CIF data, -building dictionaries with shortest distance pairs and their mixing categories, -and converting label to element pairs for analysis. -""" - -import numpy as np - -from preprocess.cif_parser import get_atom_type -from preprocess import supercell -from postprocess import pair_order -from preprocess import supercell_handler - - -def get_atom_site_labeled_dict( - supercell_points, - lengths, - angles, - atom_site_mixing_dict, - filename, - file_path, -): - """ - Calculate the shortest distance from each atomic site and store only the labels - of the pairs with the same minimum distance. - """ - - atom_site_dict = {} - - unitcell_points = supercell_handler.get_flattened_points_from_unitcell( - file_path - ) - - for i, point_1 in enumerate(unitcell_points): - current_site_label = point_1[3] - - if current_site_label not in atom_site_dict: - atom_site_dict[current_site_label] = { - "min_dist": float("inf"), - "pairs": [], - } - - for j, point_2 in enumerate(supercell_points): - if i == j: - continue # Skip the identical index - - dist_result = supercell.calculate_dist( - point_1, point_2, lengths, angles - ) - dist, _, label_2 = dist_result - dist = abs( - np.round(dist, 3) - ) # Round and take absolute value of the distance - - if dist < 0.1: - continue - - if dist < atom_site_dict[current_site_label]["min_dist"]: - atom_site_dict[current_site_label]["min_dist"] = dist - atom_site_dict[current_site_label]["pairs"] = [label_2] - elif dist == atom_site_dict[current_site_label]["min_dist"]: - # Add the label to the pairs list if it's not already included - if label_2 not in atom_site_dict[current_site_label]["pairs"]: - atom_site_dict[current_site_label]["pairs"].append(label_2) - - """ - Processing 1830597.cif with 333 atoms (1/1) - { - "Ga1": { - "min_dist": 2.424, - "pairs": [ - "Ni1" - ] - }, - "Ga2": { - "min_dist": 2.53, - "pairs": [ - "Ni2" - ] - }, - "Ni1": { - "min_dist": 2.424, - "pairs": [ - "Ga1" - ] - }, - "Ni2": { - "min_dist": 2.53, - "pairs": [ - "Ni3", - "Ga2" - ] - }, - "Ni3": { - "min_dist": 2.477, - "pairs": [ - "Ni1" - ] - } - }""" - - atom_site_dict_postprocessed = postprocess_atom_site_dict( - atom_site_dict, atom_site_mixing_dict, filename - ) - - return atom_site_dict_postprocessed - - -def transform_to_list(atom_site_dict): - """ - Transform the atom_site_dict into a list of tuples in the form of (site1, site2, min_dist). - """ - pairs_list = [] - for site, info in atom_site_dict.items(): - min_dist = info["min_dist"] - for pair in info["pairs"]: - pairs_list.append((site, pair, min_dist)) - return pairs_list - - -def postprocess_atom_site_dict( - atom_site_dict, atom_site_mixing_dict, filename -): - pairs_list = transform_to_list(atom_site_dict) - atom_site_dict_processed = {} - - for site1, site2, min_dist in pairs_list: - # Use the order_pair_by_mendeleev to order the pair - ordered_pair = pair_order.order_pair_by_mendeleev((site1, site2)) - pair_label = f"{ordered_pair[0]}-{ordered_pair[1]}" - - # Determine the mixing value from atom_site_mixing_dict - mixing = atom_site_mixing_dict[ - tuple([ordered_pair[0], ordered_pair[1]]) - ] - - if pair_label not in atom_site_dict_processed: - atom_site_dict_processed[pair_label] = {} - - if filename not in atom_site_dict_processed[pair_label]: - atom_site_dict_processed[pair_label][filename] = [] - - entry = { - "dist": f"{min_dist:.3f}", - "mixing": mixing, - } - - # Append the data and avoid duplicates - if entry not in atom_site_dict_processed[pair_label][filename]: - atom_site_dict_processed[pair_label][filename].append(entry) - - # prompt.print_dict_in_json(atom_site_dict_processed) - - return atom_site_dict_processed - - -def get_shortest_distance(values): - """ - Finds the shortest distance value and corresponding mixing value from a list of values - """ - shortest_dist = None - shortest_mixing = None - for value in values: - distance = float(value["dist"]) - mixing = int(value["mixing"]) - if shortest_dist is None or distance < shortest_dist: - shortest_dist = distance - shortest_mixing = mixing - return shortest_dist, shortest_mixing - - -def get_atom_site_dict_with_no_number(input_dict): - """ - Strips numbers in each label and collection pairs - """ - output_dict = {} - for pair_key, values in input_dict.items(): - element_pair_key = get_element_pair_from_label_pair(pair_key) - output_dict.setdefault(element_pair_key, {}) - for id, id_values in values.items(): - output_dict[element_pair_key].setdefault(id, []) - for value in id_values: - if value not in output_dict[element_pair_key][id]: - output_dict[element_pair_key][id].append(value) - return output_dict - - -def get_element_dict(input_dict): - """ - Strips numbers in each label and collection pairs - and finds the shortest distance value for each pair - and ID while maintaining mixing information - """ - output_dict = {} - for pair_key, values in input_dict.items(): - element_pair_key = get_element_pair_from_label_pair(pair_key) - output_dict.setdefault(element_pair_key, {}) - for id, id_values in values.items(): - ( - shortest_dist, - shortest_mixing, - ) = get_shortest_distance(id_values) - output_dict[element_pair_key][id] = [ - { - "dist": str(shortest_dist), - "mixing": str(shortest_mixing), - } - ] - return output_dict - - -def append_atom_site_dict(global_atom_site_pair_dict, atom_site_pair_dict): - """ - Appends atom_site_pair_dict to global_atom_site_pair_dict - """ - - for pair_key, values in atom_site_pair_dict.items(): - if pair_key not in global_atom_site_pair_dict: - global_atom_site_pair_dict[pair_key] = {} - - for id, id_values in values.items(): - if id not in global_atom_site_pair_dict[pair_key]: - global_atom_site_pair_dict[pair_key][id] = [] - - for value in id_values: - if value not in global_atom_site_pair_dict[pair_key][id]: - global_atom_site_pair_dict[pair_key][id].append(value) - - return global_atom_site_pair_dict - - -def append_element_site_dict(global_element_pair_dict, atom_site_pair_dict): - """ - Appends element_site_pair to global_element_pair_dict - """ - - for pair_key, values in atom_site_pair_dict.items(): - if pair_key not in global_element_pair_dict: - global_element_pair_dict[pair_key] = {} - - for id, id_values in values.items(): - if id not in global_element_pair_dict[pair_key]: - global_element_pair_dict[pair_key][id] = [] - - for value in id_values: - if value not in global_element_pair_dict[pair_key][id]: - global_element_pair_dict[pair_key][id].append(value) - - return global_element_pair_dict - - -def get_element_pair_from_label_pair(labels): - """ - Converts Ge1-Ge2 to Ge-Ge, for example. - """ - labels = labels.split("-") - element1 = get_atom_type(labels[0]) - element2 = get_atom_type(labels[1]) - return f"{element1}-{element2}" diff --git a/preprocess/cif_editor.py b/preprocess/cif_editor.py deleted file mode 100644 index ce868e7..0000000 --- a/preprocess/cif_editor.py +++ /dev/null @@ -1,267 +0,0 @@ -import re -from preprocess import cif_parser - - -def preprocess_cif_file_on_label_element(file_path): - is_cif_file_updated = False - - cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values( - cif_block, cif_parser.get_loop_tags() - ) - num_element_labels = len(cif_loop_values[0]) - ( - _, - compound_formula, - _, - _, - ) = cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - - # Get lines in _atom_site_occupancy only - modified_lines = [] - content_lines = cif_parser.get_loop_content( - file_path, "_atom_site_occupancy" - ) - - if content_lines is None: - raise RuntimeError("Could not find atom site loop.") - - if num_element_labels < 1: - raise RuntimeError("Wrong number of values in the loop") - - for line in content_lines: - line = line.strip() - site_label, atom_type_symbol = line.split()[:2] - atom_type_from_label = cif_parser.get_atom_type(site_label) - - """ - Type 8. - Ex) 1817279.cif - In1,Co3B Co 4 c 0.75 0.25 0.59339 0.07(3) - -> Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) - """ - - # Check whether it has a comma - if "," in site_label: - site_label_original = site_label - # Get 'Er1In3B' - site_label = site_label.replace(",", "").split(" ")[0] - - # Get ['Er', 'Co', 'In'] - elements = re.findall("[A-Z][a-z]*", compound_formula) - - # Filter out labels containing elements from compound_formula - # Er1In3B is filtered to 13B - for element in elements: - if element in site_label: - site_label = site_label.replace(element, "") - - # Combine stripped_site_label with element - modified_label = atom_type_symbol + site_label - - line = line.replace(site_label_original, modified_label) - is_cif_file_updated = True - - """ - Type 9. - Ex) 1200981 - Snb Sn 4 c 0.0595 0.25 0.0952 1 - -> SnB Sn 4 c 0.0595 0.25 0.0952 1 - """ - - # Check 3 letter, all of them are alphabets - - if ( - len(site_label) == 3 - and site_label[0].isalpha() - and site_label[1].isalpha() - and site_label[2].isalpha() - ): - # Uppercase the last character - modified_label = ( - site_label[0] + site_label[1] + site_label[2].upper() - ) - - # Modify the label - line = line.replace(site_label, modified_label) # Modify the line - is_cif_file_updated = True - - if atom_type_symbol != atom_type_from_label: - # print("atom_type_label", atom_type_label) - # print("atom_type_symbol", atom_type_symbol) - # print("atom_type_from_label", atom_type_from_label) - - """ - Type 1. - Ex) test/format_label_cif_files/symbolic_atom_label_type_1/250165.cif - M1 Th 4 a 0 0 0 0.99 -> Th1 Th 4 a 0 0 0 0.99 - """ - if ( - len(site_label) == 2 - and site_label[-1].isdigit() - and site_label[-2].isalpha() - ): - # Get the new label Ex) M1 -> Ge1 - new_label = site_label.replace( - atom_type_from_label, atom_type_symbol - ) - line = line.replace(site_label, new_label) # Modify the line - is_cif_file_updated = True - - """ - Type 2. - Ex) 312084.cif - M1A Ge 8 h 0 0.06 0.163 0.500 -> Ge1A Ge 8 h 0 0.06 0.163 0.50 - """ - - if ( - len(site_label) == 3 - and site_label[-1].isalpha() - and site_label[-2].isdigit() - and site_label[-3].isalpha() - ): - new_label = site_label.replace( - atom_type_from_label, atom_type_symbol - ) - line = line.replace(site_label, new_label) # Modify the line - is_cif_file_updated = True - - """ - Type 3. - Ex)1603834.cif - R Nd 2 a 0 0 0 1 -> Nd Nd 2 a 0 0 0 1 - """ - - if len(site_label) == 1 and site_label[-1].isalpha(): - new_label = site_label.replace( - atom_type_from_label, atom_type_symbol - ) - line = line.replace(site_label, new_label) - is_cif_file_updated = True - - """ - Type 4. - Ex) 1711694.cif - Ln Gd 2 a 0 0 0.0 1 -> Gd Gd 2 a 0 0 0.0 1 - """ - if ( - len(site_label) == 2 - and site_label[-1].isalpha() - and site_label[-2].isalpha() - ): - if site_label.lower() not in atom_type_symbol.lower(): - # print(atom_type_label.lower(), atom_type_symbol.lower()) - # Do not use get_atom_type since replace the entire label - new_label = site_label.replace( - site_label, atom_type_symbol - ) - line = line.replace(site_label, new_label) - is_cif_file_updated = True - - """ - Type 5. - Ex) 1049941.cif - PR1 Pr 4 j 0.02076 0.5 0.30929 1 -> Pr1 Pr 4 j 0.02076 0.5 0.30929 1 - """ - - if ( - len(site_label) == 3 - and site_label[0].isalpha() - and site_label[1].isalpha() - and site_label[2].isdigit() - ): - first_two_label_characters = site_label[0] + site_label[1] - if ( - first_two_label_characters.lower() - == atom_type_symbol.lower() - ): - modified_label = ( - site_label[0] + site_label[1].lower() + site_label[2] - ) - line = line.replace(site_label, modified_label) - is_cif_file_updated = True - - """ - Type 6. - - Ex) 1049941.cif - NG1A Ni 4 j 0 0.172 0.5 0.88(1) -> Ni1A Ni 4 j 0 0.172 0.5 0.88(1) - """ - if ( - len(site_label) == 4 - and site_label[0].isalpha() - and site_label[1].isalpha() - and site_label[2].isdigit() - and site_label[3].isalpha() - ): - first_two_label_characters = site_label[0] + site_label[1] - if ( - first_two_label_characters.lower() - != atom_type_symbol.lower() - ): - modified_label = ( - atom_type_symbol + site_label[2] + site_label[3] - ) - line = line.replace(site_label, modified_label) - is_cif_file_updated = True - - """ - Type 7. - Ex) 1817279.cif - Fe2 Pt 1 d 0.5 0.5 0.5 0.01(4) -> Pt2 Pt 1 d 0.5 0.5 0.5 0.01(4) - """ - if ( - len(site_label) == 3 - and site_label[0].isalpha() - and site_label[1].isalpha() - and site_label[2].isdigit() - ): - first_two_label_characters = site_label[0] + site_label[1] - if ( - first_two_label_characters.lower() - != atom_type_symbol.lower() - ): - modified_label = atom_type_symbol + site_label[2] - line = line.replace(site_label, modified_label) - is_cif_file_updated = True - - modified_lines.append(line + "\n") - - if is_cif_file_updated: - with open(file_path, "r") as f: - original_lines = f.readlines() - - ( - start_index, - end_index, - ) = cif_parser.get_line_start_end_line_indexes( - file_path, "_atom_site_occupancy" - ) - # Replace the specific section in original_lines with modified_lines - original_lines[start_index:end_index] = modified_lines - - # Write the modified content back to the file - with open(file_path, "w") as f: - f.writelines(original_lines) - - -def preprocess_cif_file_by_removing_author_loop(file_path): - ( - start_index, - end_index, - ) = cif_parser.get_line_start_end_line_indexes( - file_path, "_publ_author_address" - ) - - with open(file_path, "r") as f: - original_lines = f.readlines() - - # Replace the specific section in original_lines with modified_lines - original_lines[start_index:end_index] = [ - "''\n", - ";\n", - ";\n", - ] - - with open(file_path, "w") as f: - f.writelines(original_lines) diff --git a/preprocess/cif_parser.py b/preprocess/cif_parser.py deleted file mode 100755 index 920a9fe..0000000 --- a/preprocess/cif_parser.py +++ /dev/null @@ -1,288 +0,0 @@ -import re -import gemmi -from util.string_parser import remove_string_braket -from preprocess import cif_parser -from util.unit import get_radians_from_degrees - - -def get_atom_type(label): - """ - Returns the element from the given label - """ - parts = re.split(r"[()]", label) - for part in parts: - # Attempt to extract the atom type - match = re.search(r"([A-Z][a-z]*)", part) - if match: - return match.group(1) - return None - - -def get_loop_tags(): - """ - Returns tags commonly used for atomic description. - """ - loop_tags = [ - "_atom_site_label", - "_atom_site_type_symbol", - "_atom_site_symmetry_multiplicity", - "_atom_site_Wyckoff_symbol", - "_atom_site_fract_x", - "_atom_site_fract_y", - "_atom_site_fract_z", - "_atom_site_occupancy", - ] - - return loop_tags - - -def get_unit_cell_lengths_angles(block): - """ - Returns the unit cell lengths and angles from a given block. - """ - keys_lengths = [ - "_cell_length_a", - "_cell_length_b", - "_cell_length_c", - ] - keys_angles = [ - "_cell_angle_alpha", - "_cell_angle_beta", - "_cell_angle_gamma", - ] - - lengths = [ - remove_string_braket(block.find_value(key)) for key in keys_lengths - ] - angles = [ - remove_string_braket(block.find_value(key)) for key in keys_angles - ] - - return tuple(lengths + angles) - - -def get_cif_block(file_path): - """ - Returns CIF block from file path given. - """ - doc = gemmi.cif.read_file(file_path) - block = doc.sole_block() - - return block - - -def get_loop_values(block, loop_tags): - """ - Retrieve a list of predefined loop tags for atomic site description. - """ - - loop_values = [block.find_loop(tag) for tag in loop_tags] - - # Check for zero or missing coordinates - if ( - len(loop_values[4]) == 0 - or len(loop_values[5]) == 0 - or len(loop_values[6]) == 0 - ): - raise RuntimeError("Missing atomic coordinates") - - return loop_values - - -def get_cell_lenghts_angles_rad(CIF_block): - """ - Processes CIF block to retrieve cell dimensions and angles. - """ - # Extract cell dimensions and angles from CIF block - cell_lengths_angles = get_unit_cell_lengths_angles(CIF_block) - ( - cell_len_a, - cell_len_b, - cell_len_c, - alpha_deg, - beta_deg, - gamma_deg, - ) = cell_lengths_angles - - # Convert angles from degrees to radians - alpha_rad, beta_rad, gamma_rad = get_radians_from_degrees( - [alpha_deg, beta_deg, gamma_deg] - ) - - # Store angles in radians and cell lengths in a list - cell_angles_rad = [alpha_rad, beta_rad, gamma_rad] - cell_lengths = [cell_len_a, cell_len_b, cell_len_c] - - return cell_lengths, cell_angles_rad - - -def get_num_of_atom_labels(cif_loop_values): - """ - Count the number of labels in the loop. - """ - return len(cif_loop_values[0]) - - -def get_unique_element_list(cif_loop_values): - """ - Get a list of unique elements from loop values. - """ - num_atom_labels = get_num_of_atom_labels(cif_loop_values) - element_list = [] - for i in range(num_atom_labels): - element = cif_loop_values[1][i] - element_list.append(element) - return list(set(element_list)) - - -def get_atom_label_list(cif_loop_values): - """ - Get a list of atom labels from loop values. - """ - num_atom_labels = get_num_of_atom_labels(cif_loop_values) - label_list = [] - for i in range(num_atom_labels): - element = cif_loop_values[0][i] - label_list.append(element) - - return label_list - - -def get_site_occupacny(label, loop_values): - """ - Get a list of atom labels from loop values. - """ - - # Find the index of the site label in the loop - num_atom_labels = get_num_of_atom_labels(loop_values) - index = None - for i in range(num_atom_labels): - parsed_site_label = loop_values[0][i] - if parsed_site_label == label: - index = i - - return loop_values[7][index] - - -def get_atom_info(cif_loop_values, i): - """ - Get atom information (label, occupancy, coordinates) for the i-th atom. - """ - label = cif_loop_values[0][i] - occupancy = float(remove_string_braket(cif_loop_values[7][i])) - coordinates = ( - remove_string_braket(cif_loop_values[4][i]), - remove_string_braket(cif_loop_values[5][i]), - remove_string_braket(cif_loop_values[6][i]), - ) - - return label, occupancy, coordinates - - -def get_cif_loop_value_dict(cif_loop_values): - """ - Create a dictionary containing CIF loop values organized by atom label. - """ - cif_loop_value_dict = {} - num_of_atom_labels = get_num_of_atom_labels(cif_loop_values) - - for i in range(num_of_atom_labels): - label, occupancy, coordinates = get_atom_info(cif_loop_values, i) - cif_loop_value_dict[label] = {} - cif_loop_value_dict[label]["occupancy"] = occupancy - cif_loop_value_dict[label]["coordinates"] = coordinates - - return cif_loop_value_dict - - -# Index is one lower than the actual line number -def get_line_start_end_line_indexes(file_path, start_keyword): - """ - Finds the starting and ending indexes of the lines in atom_site_loop - """ - - with open(file_path, "r") as f: - lines = f.readlines() - - start_index = None - end_index = None - - # Find the start index - for i, line in enumerate(lines): - if start_keyword in line: - start_index = i + 1 - break - - if start_index is None: - return None, None - - # Find the end index - for i in range(start_index, len(lines)): - if lines[i].strip() == "": - end_index = i - break - - return start_index, end_index - - -def get_loop_content(file_path, start_keyword): - start_index, end_index = get_line_start_end_line_indexes( - file_path, start_keyword - ) - - if start_index is None or end_index is None: - print( - "Section starting with", - start_keyword, - "not found.", - ) - return None - - with open(file_path, "r") as f: - lines = f.readlines() - - # Extract the content between start_index and end_index - content_lines = lines[start_index:end_index] - - return content_lines - - -def extract_formula_and_tag(compound_formula_tag): - parts = compound_formula_tag.split() - - # First part is the compound formula - compound_formula = parts[0] - - # The rest are tags - tags = "_".join(parts[1:]) - - return compound_formula, tags - - -def get_phase_tag_formula_id_from_third_line(file_path): - """ - Extracts the compound name and tag from the provided CIF file path. - """ - with open(file_path, "r") as f: - # Read first three lines - f.readline() # First line - f.readline() # Second line - third_line = f.readline().strip() # Thrid line - third_line = third_line.replace(",", "") - - # Split based on '#' and filter out empty strings - third_line_parts = [ - part.strip() for part in third_line.split("#") if part.strip() - ] - - compound_phase = third_line_parts[0] - compound_formala_tag = third_line_parts[1] - compound_id = third_line_parts[2] - - compound_formula, tags = extract_formula_and_tag(compound_formala_tag) - return ( - compound_phase, - compound_formula, - tags, - compound_id, - ) diff --git a/preprocess/cif_parser_handler.py b/preprocess/cif_parser_handler.py deleted file mode 100644 index 0a78f6e..0000000 --- a/preprocess/cif_parser_handler.py +++ /dev/null @@ -1,82 +0,0 @@ -import os -from preprocess import cif_parser -from preprocess import supercell -from util import folder - - -def get_cif_info(file_path): - """ - Parse CIF data from file path. - """ - loop_tags = cif_parser.get_loop_tags() - cif_block = cif_parser.get_cif_block(file_path) - ( - cell_lengths, - cell_angles_rad, - ) = cif_parser.get_cell_lenghts_angles_rad(cif_block) - cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) - all_coords_list = supercell.get_coords_list(cif_block, cif_loop_values) - ( - all_points, - unique_labels, - atom_site_list, - ) = supercell.get_points_and_labels( - all_coords_list, - cif_loop_values, - ) - - return ( - cif_block, - cell_lengths, - cell_angles_rad, - all_coords_list, - all_points, - unique_labels, - atom_site_list, - ) - - -def get_cif_loop_values(file_path: str) -> list: - """ - Get loop values from CIF file. - """ - loop_tags = cif_parser.get_loop_tags() - cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) - - return cif_loop_values - - -def get_folder_and_files_info( - script_directory: str, is_interactive_mode: bool -): - """ - Get info about folders and files. - """ - # With graphic user interface - if is_interactive_mode: - folder_info = folder.choose_dir(script_directory) - folder_name = os.path.basename(folder_info) - - # No graphic user interface - if not is_interactive_mode: - folder_info = script_directory - folder_name = os.path.basename(folder_info) - - filtered_folder_name = f"{folder_name}_filter_dist_min" - filtered_folder = os.path.join(folder_info, filtered_folder_name) - files_lst = [ - os.path.join(folder_info, file) - for file in os.listdir(folder_info) - if file.endswith(".cif") - ] - num_of_files = len(files_lst) - loop_tags = cif_parser.get_loop_tags() - - return ( - folder_info, - filtered_folder, - files_lst, - num_of_files, - loop_tags, - ) diff --git a/preprocess/format.py b/preprocess/format.py deleted file mode 100644 index 3187470..0000000 --- a/preprocess/format.py +++ /dev/null @@ -1,133 +0,0 @@ -import os -import pandas as pd -import glob -from util import folder -from preprocess import cif_parser, cif_editor, supercell - - -def preprocess_move_files_based_on_format_error(dir_path): - print("\nCIF Preprocessing has begun...\n") - - dir_name = os.path.basename(dir_path) - - # Define the directory paths for different error types - dir_path_bad_cif = os.path.join(dir_path, f"{dir_name}_error_format") - dir_path_bad_op = os.path.join(dir_path, f"{dir_name}_error_op") - dir_path_bad_coords = os.path.join(dir_path, f"{dir_name}_error_coords") - dir_path_bad_label = os.path.join(dir_path, f"{dir_name}_error_label") - dir_path_bad_third_line = os.path.join( - dir_path, f"{dir_name}_error_third_line" - ) - dir_path_bad_other_error = os.path.join( - dir_path, f"{dir_name}_error_others" - ) - - # Initialize counters for each error directory - num_files_bad_op = 0 - num_files_bad_cif = 0 - num_files_bad_coords = 0 - num_files_bad_label = 0 - num_files_bad_third_line = 0 - num_files_bad_others = 0 - - # Get the list of all CIF files in the directory - files = glob.glob(os.path.join(dir_path, "*.cif")) - total_files = len(files) - file_errors = [] - - for idx, file_path in enumerate( - files, start=1 - ): # Use enumerate to get the index - filename = os.path.basename(file_path) - - try: - cif_editor.preprocess_cif_file_by_removing_author_loop(file_path) - cif_editor.preprocess_cif_file_on_label_element(file_path) - cif_parser.get_phase_tag_formula_id_from_third_line(file_path) - - print(f"Preprocessed {filename} ({idx} out of {total_files})") - # Apply operations that would be done in practice - cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values( - cif_block, cif_parser.get_loop_tags() - ) - all_coords_list = supercell.get_coords_list( - cif_block, cif_loop_values - ) - supercell.get_points_and_labels(all_coords_list, cif_loop_values) - - except Exception as e: - error_message = str(e) - print(error_message) - - # Append file and error details to the list - file_errors.append( - { - "filename": file_path, - "error_message": error_message, - } - ) - - if ( - "An error occurred while processing symmetry operation" - in error_message - ): - os.makedirs(dir_path_bad_op, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_op, filename) - os.rename(file_path, debug_filename) - num_files_bad_op += 1 - elif "Wrong number of values in the loop" in error_message: - os.makedirs(dir_path_bad_cif, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_cif, filename) - os.rename(file_path, debug_filename) - num_files_bad_cif += 1 - elif "Missing atomic coordinates" in error_message: - os.makedirs(dir_path_bad_coords, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_coords, filename) - os.rename(file_path, debug_filename) - num_files_bad_coords += 1 - elif ( - "Different elements found in atom site and label" - in error_message - ): - os.makedirs(dir_path_bad_label, exist_ok=True) - debug_filename = os.path.join(dir_path_bad_label, filename) - os.rename(file_path, debug_filename) - num_files_bad_label += 1 - elif ( - "The CIF file is wrongly formatted in the third line" - in error_message - ): - os.makedirs(dir_path_bad_third_line, exist_ok=True) - debug_filename = os.path.join( - dir_path_bad_third_line, filename - ) - os.rename(file_path, debug_filename) - num_files_bad_third_line += 1 - else: - os.makedirs(dir_path_bad_other_error, exist_ok=True) - debug_filename = os.path.join( - dir_path_bad_other_error, filename - ) - os.rename(file_path, debug_filename) - num_files_bad_others += 1 - print() - - # Display the number of files moved to each folder - print("\nSUMMARY") - print(f"# of files moved to 'error_op' folder: {num_files_bad_op}") - print(f"# of files moved to 'error_format' folder: {num_files_bad_cif}") - print(f"# of files moved to 'error_coords' folder: {num_files_bad_coords}") - print(f"# of files moved to 'error_label' folder: {num_files_bad_label}") - print( - f"# of files moved to 'error_third_line' folder: {num_files_bad_third_line}" - ) - print(f"# of files moved to 'error_others' folder: {num_files_bad_others}") - - df_errors = pd.DataFrame(file_errors) - - # Use the save_to_csv_directory function to save the DataFrame - - if len(df_errors) > 1: - # Use the save_to_csv_directory function to save the DataFrame - folder.save_to_csv_directory(dir_path, df_errors, "error_log") diff --git a/preprocess/supercell.py b/preprocess/supercell.py deleted file mode 100755 index 30f366c..0000000 --- a/preprocess/supercell.py +++ /dev/null @@ -1,304 +0,0 @@ -import numpy as np -import gemmi -from preprocess import cif_parser -from util import prompt - - -def calculate_dist(point1, point2, cell_lengths, angles): - """ - Calculates distance between two points using cell lengths and angles. - """ - - # Unpack points - x1, y1, z1, label1 = point1 - x2, y2, z2, label2 = point2 - - # Calculate differences in coordinates - delta_x = x1 - x2 - delta_y = y1 - y2 - delta_z = z1 - z2 - - # Calculate distances along each axis - dx_sq = (cell_lengths[0] * delta_x) ** 2 - dy_sq = (cell_lengths[1] * delta_y) ** 2 - dz_sq = (cell_lengths[2] * delta_z) ** 2 - - # Calculate cross terms - cross_x = ( - 2 - * cell_lengths[1] - * cell_lengths[2] - * np.cos(angles[0]) - * delta_y - * delta_z - ) - cross_y = ( - 2 - * cell_lengths[2] - * cell_lengths[0] - * np.cos(angles[1]) - * delta_z - * delta_x - ) - cross_z = ( - 2 - * cell_lengths[0] - * cell_lengths[1] - * np.cos(angles[2]) - * delta_x - * delta_y - ) - - # Calculate squared distance - result = dx_sq + dy_sq + dz_sq + cross_x + cross_y + cross_z - - # Calculate Euclidean distance - distance = np.sqrt(result) - - return distance, label1, label2 - - -def shift_and_append_points( - points, - atom_site_label, - is_flatten_points_only=False, -): - """ - Shift and duplicate points to create supercell. - """ - # Method 1 - No sfhits - # Method 3 - +-1 +-1 +-1 shifts - if is_flatten_points_only: - shifts = np.array([[0, 0, 0]]) - shifted_points = points[:, None, :] + shifts[None, :, :] - all_points = [] - for point_group in shifted_points: - for point in point_group: - new_point = ( - *np.round(point, 5), - atom_site_label, - ) - all_points.append(new_point) - return all_points - else: - shifts = np.array( - [ - # Existing shifts for -1, 0, 1 - [0, 0, 0], - [1, 0, 0], - [0, 1, 0], - [0, 0, 1], - [-1, 0, 0], - [0, -1, 0], - [0, 0, -1], - [1, 1, 0], - [1, -1, 0], - [-1, 1, 0], - [-1, -1, 0], - [1, 0, 1], - [1, 0, -1], - [0, 1, 1], - [0, 1, -1], - [-1, 0, 1], - [-1, 0, -1], - [0, -1, 1], - [0, -1, -1], - [1, 1, 1], - [1, 1, -1], - [1, -1, 1], - [1, -1, -1], - [-1, 1, 1], - [-1, 1, -1], - [-1, -1, 1], - [-1, -1, -1], - ] - ) - - shifted_points = points[:, None, :] + shifts[None, :, :] - all_points = [] - for point_group in shifted_points: - for point in point_group: - new_point = ( - *np.round(point, 5), - atom_site_label, - ) - all_points.append(new_point) - - return all_points - - -def get_coords_list(block, loop_values): - """ - Computes the new coordinates after applying - symmetry operations to the initial coordinates. - """ - - loop_length = len(loop_values[0]) - coords_list = [] - for i in range(loop_length): - atom_site_x = cif_parser.remove_string_braket(loop_values[4][i]) - atom_site_y = cif_parser.remove_string_braket(loop_values[5][i]) - atom_site_z = cif_parser.remove_string_braket(loop_values[6][i]) - atom_site_label = loop_values[0][i] - - coords_after_symmetry_operations = get_coords_after_sym_operations( - block, - float(atom_site_x), - float(atom_site_y), - float(atom_site_z), - atom_site_label, - ) - coords_list.append(coords_after_symmetry_operations) - - return coords_list - - -def get_coords_after_sym_operations( - block, - atom_site_fract_x, - atom_site_fract_y, - atom_site_fract_z, - atom_site_label, -): - """ - Generates a list of coordinates for each atom site - """ - all_coords = set() - for operation in block.find_loop("_space_group_symop_operation_xyz"): - operation = operation.replace("'", "") - try: - op = gemmi.Op(operation) - new_x, new_y, new_z = op.apply_to_xyz( - [ - atom_site_fract_x, - atom_site_fract_y, - atom_site_fract_z, - ] - ) - new_x = round(new_x, 5) - new_y = round(new_y, 5) - new_z = round(new_z, 5) - - all_coords.add((new_x, new_y, new_z, atom_site_label)) - - except RuntimeError as e: - print(f"Skipping operation '{operation}': {str(e)}") - raise RuntimeError( - "An error occurred while processing symmetry operation" - ) from e - - return list(all_coords) - - -def flatten_original_coordinates(all_coords): - points = np.array([list(map(float, coord[:-1])) for coord in all_coords]) - return points - - -def get_points_and_labels( - all_coords_list, - loop_values, - is_flatten_points_only=False, -): - """ - Process coordinates and loop values to extract points, labels, and atom types. - """ - all_points = [] - unique_labels = [] - unique_atoms_tuple = [] - - # Get the total number of atoms in the unit cell - - for i, all_coords in enumerate(all_coords_list): - points = flatten_original_coordinates(all_coords) - atom_site_label = loop_values[0][i] - atom_site_type = loop_values[1][i] - - unique_labels.append(atom_site_label) - unique_atoms_tuple.append(atom_site_type) - all_points.extend( - shift_and_append_points( - points, - atom_site_label, - is_flatten_points_only, - ) - ) - - if atom_site_type in atom_site_label: - continue - - if cif_parser.get_atom_type(atom_site_label) != atom_site_type: - raise RuntimeError( - "Different elements found in atom site and label" - ) - - return ( - list(set(all_points)), - unique_labels, - unique_atoms_tuple, - ) - - -def calc_dist_two_cart_points(point1, point2): - """ - Calculate the Euclidean distance between two points - in Cartesian coordinates. - """ - point1 = np.array(point1) - point2 = np.array(point2) - diff = point2 - point1 - distance = np.linalg.norm(diff) - - return distance - - -def fractional_to_cartesian(fractional_coords, cell_lengths, rad_angles): - """ - Converts fractional coordinates to Cartesian - coordinates using cell lengths and angles. - """ - alpha, beta, gamma = rad_angles - - # Calculate the components of the transformation matrix - a, b, c = cell_lengths - cos_alpha = np.cos(alpha) - cos_beta = np.cos(beta) - cos_gamma = np.cos(gamma) - sin_gamma = np.sin(gamma) - - # The volume of the unit cell - volume = ( - a - * b - * c - * np.sqrt( - 1 - - cos_alpha**2 - - cos_beta**2 - - cos_gamma**2 - + 2 * cos_alpha * cos_beta * cos_gamma - ) - ) - - # Transformation matrix from fractional to Cartesian coordinates - matrix = np.array( - [ - [a, b * cos_gamma, c * cos_beta], - [ - 0, - b * sin_gamma, - c * (cos_alpha - cos_beta * cos_gamma) / sin_gamma, - ], - [0, 0, volume / (a * b * sin_gamma)], - ] - ) - - # Convert fractional coordinates to Cartesian coordinates - fractional_coords = np.array(fractional_coords) - if fractional_coords.ndim == 1: - fractional_coords = fractional_coords[ - :, np.newaxis - ] # Convert to column vector if necessary - - cartesian_coords = np.dot(matrix, fractional_coords).flatten() - return cartesian_coords diff --git a/preprocess/supercell_handler.py b/preprocess/supercell_handler.py deleted file mode 100644 index 9970374..0000000 --- a/preprocess/supercell_handler.py +++ /dev/null @@ -1,14 +0,0 @@ -from preprocess import cif_parser, supercell - - -def get_flattened_points_from_unitcell(file_path): - loop_tags = cif_parser.get_loop_tags() - cif_block = cif_parser.get_cif_block(file_path) - cif_loop_values = cif_parser.get_loop_values(cif_block, loop_tags) - all_coords_list = supercell.get_coords_list(cif_block, cif_loop_values) - points, _, _ = supercell.get_points_and_labels( - all_coords_list, - cif_loop_values, - is_flatten_points_only=True, - ) - return points diff --git a/run/site.py b/run/site.py deleted file mode 100644 index 80ba0a4..0000000 --- a/run/site.py +++ /dev/null @@ -1,198 +0,0 @@ -import os -import time -import pandas as pd -from click import echo - -from preprocess import cif_parser_handler, format -from postprocess import ( - bond, - bond_missing, - excel, - histogram, - writer, -) -from util import folder, prompt -from filter import occupancy - - -def run_site_analysis( - script_path, -): - """Runs the bond extraction procedure""" - prompt.prompt_site_analysis_intro() - dir_names_with_cif = folder.get_cif_dir_names(script_path) - selected_dirs = prompt.get_user_input_folder_processing( - dir_names_with_cif, ".cif" - ) - - num_selected_dirs = len(selected_dirs) - for idx, dir_name in enumerate(selected_dirs.values(), start=1): - overall_start_time = time.perf_counter() - prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) - # PART 1: Pre-process - format.preprocess_move_files_based_on_format_error(dir_name) - file_path_list = folder.get_file_path_list(dir_name) - - # PART 2: Process - ( - global_site_pair_dict, - global_element_pair_dict, - log_list, - ) = get_bond_data(file_path_list) - - save_outputs( - global_site_pair_dict, - global_element_pair_dict, - dir_name, - file_path_list, - log_list, - overall_start_time, - ) - - -def get_bond_data(file_path_list): - """Get element pair and site pair data from files""" - # PART 2: PREPROCESS - global_site_pair_dict = {} - global_element_pair_dict = {} - log_list = [] - # For each file in the list of files - for i, file_path in enumerate(file_path_list): - start_time = time.perf_counter() - filename_with_ext = os.path.basename(file_path) - filename, ext = os.path.splitext(filename_with_ext) - num_of_atoms = None - - # Process CIF files and return a list of coordinates - result = cif_parser_handler.get_cif_info(file_path) - - cif_loop_values = cif_parser_handler.get_cif_loop_values(file_path) - - ( - _, - lenghts, - angles_rad, - _, - supercell_points, - _, - _, - ) = result - - num_of_atoms = len(supercell_points) - - prompt.print_progress_current( - i, - filename_with_ext, - supercell_points, - len(file_path_list), - ) - - # Get atomic site mixing info -> String - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - cif_loop_values - ) - - # Get atom site pair information - atom_site_mixing_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, cif_loop_values - ) - - # Get atom site labeled dict - atom_site_labeled_dict = bond.get_atom_site_labeled_dict( - supercell_points, - lenghts, - angles_rad, - atom_site_mixing_dict, - filename, - file_path, - ) - - # Get atom site dict without the numbers on the label - atom_site_pair_dict = bond.get_atom_site_dict_with_no_number( - atom_site_labeled_dict - ) - - # Get the shortest element-element pair - atom_element_pair_dict = bond.get_element_dict(atom_site_pair_dict) - - elapsed_time = time.perf_counter() - start_time - - prompt.print_progress_finished( - filename_with_ext, - num_of_atoms, - elapsed_time, - is_finished=True, - ) - - data = { - "File": filename, - "Number of atoms in supercell": num_of_atoms, - "Processing time (s)": round(elapsed_time, 3), - } - log_list.append(data) - - # Collect site pairs across CIF files - global_site_pair_dict = bond.append_atom_site_dict( - global_site_pair_dict, atom_site_pair_dict - ) - global_element_pair_dict = bond.append_element_site_dict( - global_element_pair_dict, - atom_element_pair_dict, - ) - - return ( - global_site_pair_dict, - global_element_pair_dict, - log_list, - ) - - -def save_outputs( - global_site_pair_dict, - global_element_pair_dict, - dir_path, - file_path_list, - log_list, - overall_start_time, -): - missing_element_pairs = bond_missing.get_sorted_missing_pairs( - global_element_pair_dict - ) - - # PART 4: SAVE & PLOT - if len(file_path_list) > 0: - # Create a directory if needed - output_directory_path = os.path.join(dir_path, "output") - - # Check if the output directory exists, create it if it does not - if not os.path.exists(output_directory_path): - os.makedirs(output_directory_path) - - excel.save_excel_json( - global_site_pair_dict, - global_element_pair_dict, - dir_path, - ) - - # Save text file with element pairs - writer.write_summary_and_missing_pairs_with_element_dict( - global_element_pair_dict, - missing_element_pairs, - "summary_element.txt", - dir_path, - ) - - echo("Generating histograms...") - # Draw histograms - histogram.draw_histograms( - global_site_pair_dict, - global_element_pair_dict, - dir_path, - ) - - echo("Histograms saved.") - - # Save log csv - folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") - total_elapsed_time = time.perf_counter() - overall_start_time - echo(f"Total processing time: {total_elapsed_time:.2f}s") diff --git a/site_element_pair_data.json b/site_element_pair_data.json index 643ea10..41e7d7f 100644 --- a/site_element_pair_data.json +++ b/site_element_pair_data.json @@ -2,43 +2,76 @@ "Co-Co": { "250361": [ { - "dist": 2.529 + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" } - ] - }, - "Er-Co": { - "250361": [ + ], + "1955204": [ { - "dist": 2.966 + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" } ], - "1956508": [ + "1644636": [ { - "dist": 2.799 + "dist": 2.49, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" + } + ], + "1644635": [ + { + "dist": 2.516, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } ] }, - "Co-In": { - "451623_bi": [ + "Er-Co": { + "250361": [ { - "dist": 2.682 + "dist": 2.966, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" } ], - "1956508": [ + "1955204": [ { - "dist": 2.687 + "dist": 2.775, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" } ], - "1300872_bi": [ + "1644636": [ { - "dist": 2.6 + "dist": 2.926, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } - ] - }, - "In-In": { - "1956508": [ + ], + "1644635": [ { - "dist": 2.949 + "dist": 2.949, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } ] } diff --git a/site_site_pair_data.json b/site_site_pair_data.json index 1b4963e..c51042d 100644 --- a/site_site_pair_data.json +++ b/site_site_pair_data.json @@ -2,49 +2,97 @@ "Co-Co": { "250361": [ { - "dist": 2.529 + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" } - ] - }, - "Er-Co": { - "250361": [ + ], + "1955204": [ + { + "dist": 2.404, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + }, + { + "dist": 2.46, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + }, + { + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + } + ], + "1644636": [ { - "dist": 2.966 + "dist": 2.49, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } ], - "1956508": [ + "1644635": [ { - "dist": 2.799 + "dist": 2.516, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } ] }, - "Co-In": { - "451623_bi": [ - { - "dist": 2.735 - }, + "Er-Co": { + "250361": [ { - "dist": 2.682 + "dist": 2.966, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" } ], - "1956508": [ + "1955204": [ + { + "dist": 2.776, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + }, { - "dist": 2.687 + "dist": 2.775, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" } ], - "1300872_bi": [ + "1644636": [ { - "dist": 2.615 - }, - { - "dist": 2.6 + "dist": 2.926, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } - ] - }, - "In-In": { - "1956508": [ + ], + "1644635": [ { - "dist": 2.949 + "dist": 2.949, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } ] } diff --git a/test-polyhedron.py b/test-polyhedron.py deleted file mode 100644 index 1784494..0000000 --- a/test-polyhedron.py +++ /dev/null @@ -1,91 +0,0 @@ -import pyvista as pv -import numpy as np -from scipy.spatial import ConvexHull -from scipy.spatial import Delaunay - -points = np.array( - [ - [0.0, 0.0, 3.881], - [0.0, 0.0, 0.0], - [3.738, 2.158, 1.94], - [3.738, -2.158, 1.94], - [4.43, 0.0, 0.0], - [4.43, 0.0, 3.881], - [-0.936, 1.622, 1.94], - [-0.936, -1.622, 1.94], - [1.523, 2.638, 0.0], - [1.523, -2.638, 0.0], - [1.523, -2.638, 3.881], - [1.523, 2.638, 3.881], - [1.873, 0.0, -1.94], - [1.873, 0.0, 5.821], - [1.873, 0.0, 1.94], - ] -) - -vertex_labels = [ - "Rh2", - "Rh2", - "Rh1", - "Rh1", - "U1", - "U1", - "In1", - "In1", - "U1", - "U1", - "U1", - "U1", - "In1", - "In1", - "In1", -] - -plotter = pv.Plotter() - -central_atom_index = np.argmin(np.linalg.norm(points, axis=1)) -central_atom = points[central_atom_index] - -for point, label in zip(points, vertex_labels): - radius = ( - 0.6 if np.array_equal(point, central_atom) else 0.4 - ) # Central atom larger - sphere = pv.Sphere(radius=radius, center=point) - plotter.add_mesh(sphere, color="#D3D3D3") # Light grey color - - -delaunay = Delaunay(points) -hull = ConvexHull(points) - -edges = set() -for simplex in delaunay.simplices: - for i in range(4): - for j in range(i + 1, 4): - edge = tuple(sorted([simplex[i], simplex[j]])) - edges.add(edge) - -hull_edges = set() -for simplex in hull.simplices: - for i in range(len(simplex)): - for j in range(i + 1, len(simplex)): - hull_edge = tuple(sorted([simplex[i], simplex[j]])) - hull_edges.add(hull_edge) - -for edge in edges: - if edge in hull_edges: - start, end = points[edge[0]], points[edge[1]] - cylinder = pv.Cylinder( - center=(start + end) / 2, - direction=end - start, - radius=0.05, - height=np.linalg.norm(end - start), - ) - plotter.add_mesh(cylinder, color="grey") - -faces = [] -for simplex in hull.simplices: - faces.append([3] + list(simplex)) -poly_data = pv.PolyData(points, faces) - -plotter.add_mesh(poly_data, color="aqua", opacity=0.5, show_edges=True) -plotter.show() diff --git a/tests/cif/1810929_NiGa/1830597.cif b/tests/cif/1810929_NiGa/1830597.cif deleted file mode 100644 index 5ebaad2..0000000 --- a/tests/cif/1810929_NiGa/1830597.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Ga-Ni # Ni5Ga3 rt # 1830597 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1830597 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1830597 -_database_code_PDF 04-021-5951 - -# Entry summary - -_chemical_formula_structural 'Ni~5~ Ga~2.7~' -_chemical_formula_sum 'Ga2.70 Ni5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pt~5~Ga~3~,oS16,65 -_chemical_formula_weight 481.7 - -# Bibliographic data - -_publ_section_title -'Phase equilibria in the Ni-Al-Ga system at 700 \%C' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2014 -_journal_volume 593 -_journal_page_first 41 -_journal_page_last 49 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.03 -_cell_length_b 7.277 -_cell_length_c 3.735 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 191.1 -_cell_formula_units_Z 2 -_space_group_IT_number 65 -_space_group_name_H-M_alt 'C m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, z' - 10 '1/2-x, 1/2-y, -z' - 11 '1/2-x, 1/2-y, z' - 12 '1/2-x, 1/2+y, -z' - 13 '1/2-x, 1/2+y, z' - 14 '1/2+x, 1/2-y, -z' - 15 '1/2+x, 1/2-y, z' - 16 '1/2+x, 1/2+y, -z' -loop_ - _atom_type_symbol - Ga - Ni -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ga1 Ga 4 j 0 0.247 0.5 0.85 - Ni1 Ni 4 h 0.23137 0 0.5 1 - Ni2 Ni 4 e 0.25 0.25 0 1 - Ga2 Ga 2 b 0.5 0 0 1 - Ni3 Ni 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type DRON-3 -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor 0.030 - -# End of data set 1830597 - diff --git a/tests/cif/1810929_NiGa/output/1810929_NiGa_element_pairs.json b/tests/cif/1810929_NiGa/output/1810929_NiGa_element_pairs.json deleted file mode 100644 index 5612290..0000000 --- a/tests/cif/1810929_NiGa/output/1810929_NiGa_element_pairs.json +++ /dev/null @@ -1,18 +0,0 @@ -{ - "Ni-Ga": { - "1830597": [ - { - "dist": "2.424", - "mixing": "3" - } - ] - }, - "Ni-Ni": { - "1830597": [ - { - "dist": "2.477", - "mixing": "4" - } - ] - } -} \ No newline at end of file diff --git a/tests/cif/1810929_NiGa/output/1810929_NiGa_site_pairs.json b/tests/cif/1810929_NiGa/output/1810929_NiGa_site_pairs.json deleted file mode 100644 index a44df5c..0000000 --- a/tests/cif/1810929_NiGa/output/1810929_NiGa_site_pairs.json +++ /dev/null @@ -1,26 +0,0 @@ -{ - "Ni-Ga": { - "1830597": [ - { - "dist": "2.530", - "mixing": "4" - }, - { - "dist": "2.424", - "mixing": "3" - } - ] - }, - "Ni-Ni": { - "1830597": [ - { - "dist": "2.530", - "mixing": "4" - }, - { - "dist": "2.477", - "mixing": "4" - } - ] - } -} \ No newline at end of file diff --git a/tests/cif/1814810_ErCoIn/1814810.cif b/tests/cif/1814810_ErCoIn/1814810.cif deleted file mode 100644 index a465aba..0000000 --- a/tests/cif/1814810_ErCoIn/1814810.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co3In3 # 1814810 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1814810 -_audit_creation_date 2024-03-23 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1814810 -_database_code_PDF 04-013-9175 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~3~ In~3~' -_chemical_formula_sum 'Co2.89 Er13.83 In3.10' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 -_chemical_formula_weight 2862.9 - -# Bibliographic data - -_publ_section_title -'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' -_journal_coden_ASTM ZNBSEN -_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' -_journal_year 2006 -_journal_volume 61 -_journal_page_first 23 -_journal_page_last 28 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.41 -_cell_length_b 9.41 -_cell_length_c 22.742 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2013.8 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Er7 Er 16 h 0.06284 0.06662 0.39495 1 -Er6 Er 8 g 0.25 0.06066 0.03266 1 -In2 In 8 g 0.25 0.0901 0.64526 1 -Co1 Co 8 g 0.25 0.5328 0.3122 0.91 -Er3 Er 8 g 0.25 0.54687 0.1953 1 -Er4 Er 8 g 0.25 0.56014 0.5156 1 -Er5 Er 8 f 0.56196 0.43804 0.25 1 -Er2 Er 4 d 0.25 0.25 0.28601 1 -Co2 Co 4 d 0.25 0.25 0.448 1 -Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) -In13B In 4 c 0.75 0.25 0.14542 0.17(2) -In13A In 4 c 0.75 0.25 0.59339 0.93(3) -Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.44 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS II' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 29132 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 36 -_exptl_absorpt_coefficient_mu 63.3 -_exptl_absorpt_correction_type numerical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 65 -_refine_ls_number_reflns 2450 -_refine_ls_R_factor_gt 0.054 -_refine_ls_wR_factor_gt 0.135 - -# End of data set 1814810 - diff --git a/tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_element_pairs.json b/tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_element_pairs.json deleted file mode 100644 index 387e4b0..0000000 --- a/tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_element_pairs.json +++ /dev/null @@ -1,42 +0,0 @@ -{ - "Er-Co": { - "1814810": [ - { - "dist": "2.623", - "mixing": "4" - } - ] - }, - "In-In": { - "1814810": [ - { - "dist": "3.009", - "mixing": "4" - } - ] - }, - "Er-In": { - "1814810": [ - { - "dist": "3.055", - "mixing": "2" - } - ] - }, - "Co-In": { - "1814810": [ - { - "dist": "2.964", - "mixing": "1" - } - ] - }, - "Co-Co": { - "1814810": [ - { - "dist": "2.964", - "mixing": "1" - } - ] - } -} \ No newline at end of file diff --git a/tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_site_pairs.json b/tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_site_pairs.json deleted file mode 100644 index b07319b..0000000 --- a/tests/cif/1814810_ErCoIn/output/1814810_ErCoIn_site_pairs.json +++ /dev/null @@ -1,70 +0,0 @@ -{ - "Er-Co": { - "1814810": [ - { - "dist": "2.742", - "mixing": "3" - }, - { - "dist": "2.623", - "mixing": "4" - }, - { - "dist": "2.662", - "mixing": "3" - }, - { - "dist": "2.727", - "mixing": "3" - }, - { - "dist": "3.055", - "mixing": "2" - } - ] - }, - "In-In": { - "1814810": [ - { - "dist": "3.009", - "mixing": "4" - }, - { - "dist": "3.200", - "mixing": "2" - } - ] - }, - "Er-In": { - "1814810": [ - { - "dist": "3.294", - "mixing": "4" - }, - { - "dist": "3.055", - "mixing": "2" - }, - { - "dist": "3.200", - "mixing": "2" - } - ] - }, - "Co-In": { - "1814810": [ - { - "dist": "2.964", - "mixing": "1" - } - ] - }, - "Co-Co": { - "1814810": [ - { - "dist": "2.964", - "mixing": "1" - } - ] - } -} \ No newline at end of file diff --git a/tests/conftest.py b/tests/conftest.py index 3634e54..6bbe149 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,63 +1,5 @@ # conftest.py import pytest -from preprocess import cif_parser_handler - - -@pytest.fixture -def get_cif_527000_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/527000.cif" - ) - return CIF_loop_values - - -@pytest.fixture -def get_cif_1803318_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1803318.cif" - ) - return CIF_loop_values - - -@pytest.fixture -def get_cif_300160_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/300160.cif" - ) - return CIF_loop_values - - -@pytest.fixture -def get_cif_1831432_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1831432.cif" - ) - return CIF_loop_values - - -@pytest.fixture -def get_cif_529848_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/529848.cif" - ) - return CIF_loop_values - - -@pytest.fixture -def get_cif_1617211_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/1617211.cif" - ) - return CIF_loop_values - - -@pytest.fixture -def get_cif_URhIn_loop_values(): - CIF_loop_values = cif_parser_handler.get_cif_loop_values( - "tests/filter/cifs/URhIn.cif" - ) - return CIF_loop_values - """ Test system analysis diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif b/tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif deleted file mode 100644 index f273091..0000000 --- a/tests/data/20240611_ternary_binary_combined_cifkit/1300872_bi.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1300872 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1300872 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1300872 -_database_code_PDF 04-007-3555 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1998 -_journal_volume 624 -_journal_page_first 244 -_journal_page_last 250 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8282 -_cell_length_b 6.8282 -_cell_length_c 7.0908 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.6 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.34548 0.34548 0.25519 1 - Co Co 4 f 0.15002 0.15002 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray faint' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Enraf-Nonius CAD4' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3500 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 25.29 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 16 -_refine_ls_number_reflns 397 -_refine_ls_R_factor_gt 0.0422 -_refine_ls_wR_factor_gt 0.0407 - -# End of data set 1300872 - diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif b/tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif deleted file mode 100644 index a472512..0000000 --- a/tests/data/20240611_ternary_binary_combined_cifkit/1956508.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er3Co2In4 # 1956508 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1956508 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1956508 -_database_code_PDF 04-025-9886 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' -_chemical_formula_sum 'Co1.87 Er3 In4' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 -_chemical_formula_weight 1071.3 - -# Bibliographic data - -_publ_section_title -'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' -_journal_coden_ASTM PHTRDP -_journal_name_full 'Phase Transitions' -_journal_year 2018 -_journal_volume 91 -_journal_page_first 111 -_journal_page_last 117 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.8424 -_cell_length_b 7.8424 -_cell_length_c 3.5798 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 190.7 -_cell_formula_units_Z 1 -_space_group_IT_number 174 -_space_group_name_H-M_alt 'P -6' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-y, x-y, -z' - 5 '-y, x-y, z' - 6 'x, y, -z' -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er Er 3 k 0.2939 0.2494 0.5 1 - In2 In 3 j 0.0761 0.4127 0 1 - In1 In 1 e 0.666667 0.333333 0 1 - Co2 Co 1 d 0.333333 0.666667 0.5 0.87 - Co1 Co 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -PANalytical X'Pert MPD -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.101 -_pd_proc_ls_proof_wR_factor 0.132 -_refine_ls_R_I_factor 0.077 - -# End of data set 1956508 - diff --git a/tests/filter/test_occupancy.py b/tests/filter/test_occupancy.py deleted file mode 100644 index ab7a157..0000000 --- a/tests/filter/test_occupancy.py +++ /dev/null @@ -1,216 +0,0 @@ -import pytest -import filter.occupancy as occupancy -import preprocess.cif_parser_handler as cif_parser_handler - - -@pytest.mark.fast -def test_get_atom_site_mixing_info_1( - get_cif_527000_loop_values, -): - atom_mixing_type = occupancy.get_atom_site_mixing_info( - get_cif_527000_loop_values - ) - assert atom_mixing_type == "3" - - -@pytest.mark.fast -def test_get_atom_site_mixing_info_2( - get_cif_1803318_loop_values, -): - atom_mixing_type = occupancy.get_atom_site_mixing_info( - get_cif_1803318_loop_values - ) - assert atom_mixing_type == "4" - - -@pytest.mark.fast -def test_get_all_possible_ordered_label_pair_tuples_300160( - get_cif_300160_loop_values, -): - ordered_label_pairs = occupancy.get_all_possible_ordered_label_pairs( - get_cif_300160_loop_values - ) - assert len(ordered_label_pairs) == 6 - assert sorted(ordered_label_pairs) == sorted( - [ - ("Rh1", "Rh1"), - ("Ge1", "Ge1"), - ("Sm1", "Sm1"), - ("Sm1", "Rh1"), - ("Sm1", "Ge1"), - ("Rh1", "Ge1"), - ] - ) - - -@pytest.mark.fast -def test_get_all_possible_ordered_label_pair_tuples_URhIn( - get_cif_URhIn_loop_values, -): - ordered_label_pairs = occupancy.get_all_possible_ordered_label_pairs( - get_cif_URhIn_loop_values - ) - - # Mendelee # of U 20, Rh 59, In 75 - # In1, U1, Rh1, Rh2 - - assert len(ordered_label_pairs) == 10 - assert sorted(ordered_label_pairs) == sorted( - [ - ("In1", "In1"), - ("U1", "U1"), - ("Rh2", "Rh2"), - ("Rh1", "Rh1"), # 4 same pairs - ("U1", "In1"), - ("Rh1", "In1"), - ("Rh2", "In1"), # 3 pairs below In1 - ("Rh1", "Rh2"), - ("U1", "Rh2"), # 2 pairs below Rh2 - ("U1", "Rh1"), # 1 pair below Rh1 - ] - ) - - -@pytest.mark.fast -def test_get_atom_site_mixing_dict_1( - get_cif_300160_loop_values, -): - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_300160_loop_values - ) - - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_300160_loop_values, - ) - - # Mendeleev # - Ge 79, Rh 59, Sm 23 - assert len(atom_site_pair_dict) == 6 - assert atom_site_pair_dict[("Rh1", "Rh1")] == "4" - assert atom_site_pair_dict[("Ge1", "Ge1")] == "4" - assert atom_site_pair_dict[("Sm1", "Sm1")] == "4" - assert atom_site_pair_dict[("Sm1", "Rh1")] == "4" - assert atom_site_pair_dict[("Sm1", "Ge1")] == "4" - assert atom_site_pair_dict[("Rh1", "Ge1")] == "4" - - -@pytest.mark.fast -def test_get_atom_site_mixing_dict_2( - get_cif_527000_loop_values, -): - """ - Pair: Rh2-Si 2.28 Å - deficiency_no_atomic_mixing - Pair: Rh1-Rh1 2.524 Å - full_occupancy - """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_527000_loop_values - ) - - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_527000_loop_values, - ) - - # Mendeleev # - Rh 59, Si 78 - assert len(atom_site_pair_dict) == 6 - assert atom_site_pair_dict[("Rh1", "Si")] == "4" - assert atom_site_pair_dict[("Rh1", "Rh1")] == "4" - assert atom_site_pair_dict[("Rh1", "Rh2")] == "3" - assert atom_site_pair_dict[("Rh2", "Rh2")] == "3" - assert atom_site_pair_dict[("Si", "Si")] == "4" - assert atom_site_pair_dict[("Rh2", "Si")] == "3" - - -@pytest.mark.fast -def test_get_atom_site_mixing_dict_3( - get_cif_1831432_loop_values, -): - """ - Mendeleev # - Fe 55, Ge 79 - 1831432.cif - Fe Fe 8 b 0.375 0.375 0.375 0.01 - Ge1 Ge 8 a 0.125 0.125 0.125 0.944 - Fe2 Fe 8 a 0.125 0.125 0.125 0.056 - - Result: - Fe-Fe 2.448 deficiency, - Fe-Ge 2.448 mixing-deficiency, - Fe-Fe 2.448 mixing-deficiency - """ - - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_1831432_loop_values - ) - - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_1831432_loop_values, - ) - - assert len(atom_site_pair_dict) == 6 - assert atom_site_pair_dict[("Fe", "Fe")] == "3" - assert atom_site_pair_dict[("Fe", "Fe2")] == "1" - assert atom_site_pair_dict[("Fe", "Ge1")] == "1" - assert atom_site_pair_dict[("Fe2", "Ge1")] == "2" - assert atom_site_pair_dict[("Fe2", "Fe2")] == "2" - assert atom_site_pair_dict[("Ge1", "Ge1")] == "2" - - -@pytest.mark.fast -def test_get_atom_site_mixing_dict_4( - get_cif_529848_loop_values, -): - """ - Mendeleev # - Ni 61, Sb 85 - 529848.cif - Ni1 Ni 4 a 0 0 0 0.92 - Sb2 Sb 4 a 0 0 0 0.08 - - Result: - 529848: Ni-Sb 2.531 mixing - """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_529848_loop_values - ) - - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_529848_loop_values, - ) - - assert len(atom_site_pair_dict) == 3 - assert atom_site_pair_dict[("Ni1", "Ni1")] == "2" - assert atom_site_pair_dict[("Sb2", "Sb2")] == "2" - assert atom_site_pair_dict[("Ni1", "Sb2")] == "2" - - -@pytest.mark.fast -def test_get_atom_site_mixing_dict_5( - get_cif_1617211_loop_values, -): - """ - Mendeleev # - Fe 55, Si 78 - 1617211.cif - Si1 Si 2 h 0.5 0.5 0.2700 1 - Fe1A Fe 1 a 0 0 0 0.85008 - Si1B Si 1 a 0 0 0 0.06992 - - Result: - 529848: Ni-Sb 2.531 mixing - """ - atom_site_mixing_file_info = occupancy.get_atom_site_mixing_info( - get_cif_1617211_loop_values - ) - - atom_site_pair_dict = occupancy.get_atom_site_mixing_dict( - atom_site_mixing_file_info, - get_cif_1617211_loop_values, - ) - - assert len(atom_site_pair_dict) == 6 - assert atom_site_pair_dict[("Si1", "Si1")] == "4" - assert atom_site_pair_dict[("Si1B", "Si1B")] == "1" - assert atom_site_pair_dict[("Fe1A", "Fe1A")] == "1" - assert atom_site_pair_dict[("Fe1A", "Si1")] == "1" - assert atom_site_pair_dict[("Si1", "Si1B")] == "1" - assert atom_site_pair_dict[("Fe1A", "Si1B")] == "1" diff --git a/tests/postprocess/test_pair_order.py b/tests/postprocess/test_pair_order.py deleted file mode 100644 index dc97792..0000000 --- a/tests/postprocess/test_pair_order.py +++ /dev/null @@ -1,59 +0,0 @@ -import pytest -import postprocess.pair_order as pair_order - - -@pytest.mark.fast -def test_sort_label_tuple(): - label_pair_tuple = ("Fe1B", "Fe1A") - sorted_label_pair_tuple = pair_order.sort_label_tuple(label_pair_tuple) - assert sorted_label_pair_tuple == ("Fe1A", "Fe1B") - - label_pair_tuple = ("Co2B", "Co2A") - sorted_label_pair_tuple = pair_order.sort_label_tuple(label_pair_tuple) - assert sorted_label_pair_tuple == ("Co2A", "Co2B") - - -@pytest.mark.fast -def test_order_pair_by_mendeleev_and_label(): - # U = 20 Rh = 59 In = 75 - expected = pair_order.order_pair_by_mendeleev(("In", "U")) - assert expected == ("U", "In") - - expected = pair_order.order_pair_by_mendeleev(("U", "In")) - assert expected == ("U", "In") - - expected = pair_order.order_pair_by_mendeleev(("Rh", "U")) - assert expected == ("U", "Rh") - - expected = pair_order.order_pair_by_mendeleev(("In", "Rh")) - assert expected == ("Rh", "In") - - expected = pair_order.order_pair_by_mendeleev(("Rh4", "Rh2")) - assert expected == ("Rh2", "Rh4") - - expected = pair_order.order_pair_by_mendeleev(("Co2B", "Co2A")) - assert expected == ("Co2A", "Co2B") - - expected = pair_order.order_pair_by_mendeleev(("Co2A", "Co2B")) - assert expected == ("Co2A", "Co2B") - - -@pytest.mark.fast -def test_sort_tuple_in_list(): - tuple_pairs = [("Fe1B", "Fe1A"), ("Si1B", "Si1")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) - assert sorted_tuple_pairs == [ - ("Fe1A", "Fe1B"), - ("Si1", "Si1B"), - ] - - tuple_pairs = [("Rh2", "Rh1"), ("Si1C", "Si1A")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) - assert sorted_tuple_pairs == [ - ("Rh1", "Rh2"), - ("Si1A", "Si1C"), - ] - - tuple_pairs = [("Co2A", "Co1A")] - sorted_tuple_pairs = pair_order.sort_tuple_in_list(tuple_pairs) - assert sorted_tuple_pairs == [("Co1A", "Co2A")] diff --git a/tests/preprocess/cifs/cif_parser/1817291.cif b/tests/preprocess/cifs/cif_parser/1817291.cif deleted file mode 100644 index 691781a..0000000 --- a/tests/preprocess/cifs/cif_parser/1817291.cif +++ /dev/null @@ -1,315 +0,0 @@ -############################################################################## -# # -# Fe-Ga # Fe3Ga ht # 1817291 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1817291 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1817291 -_database_code_PDF 04-014-0354 - -# Entry summary - -_chemical_formula_structural 'Fe~3.12~ Ga~0.88~' -_chemical_formula_sum 'Fe3.12 Ga0.88' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type BiF~3~,cF16,225 -_chemical_formula_weight 235.6 - -# Bibliographic data - -_publ_section_title -; -Detection and quantification of D0~3~ chemical order in Fe-Ga alloys using high resolution X-ray diffraction -; -_journal_coden_ASTM MSAPE3 -_journal_name_full 'Mater. Sci. Eng., A' -_journal_year 2006 -_journal_volume 416 -_journal_page_first 240 -_journal_page_last 245 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Lograsso T.A.' -; -Iowa State University -Ames Laboratory -Ames -U.S.A. Iowa -; -'Summers E.' -; -Etrema Products Inc. -Ames -U.S.A. Iowa -; - -# Standardized crystallographic data - -_cell_length_a 5.8027 -_cell_length_b 5.8027 -_cell_length_c 5.8027 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 195.4 -_cell_formula_units_Z 4 -_space_group_IT_number 225 -_space_group_name_H-M_alt 'F m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 'x, 1/2+y, 1/2+z' - 50 '-x, 1/2-y, 1/2-z' - 51 '-x, 1/2-y, 1/2+z' - 52 '-x, 1/2-z, 1/2-y' - 53 '-x, 1/2-z, 1/2+y' - 54 '-x, 1/2+y, 1/2-z' - 55 '-x, 1/2+y, 1/2+z' - 56 '-x, 1/2+z, 1/2-y' - 57 '-x, 1/2+z, 1/2+y' - 58 '-y, 1/2-x, 1/2-z' - 59 '-y, 1/2-x, 1/2+z' - 60 '-y, 1/2-z, 1/2-x' - 61 '-y, 1/2-z, 1/2+x' - 62 '-y, 1/2+x, 1/2-z' - 63 '-y, 1/2+x, 1/2+z' - 64 '-y, 1/2+z, 1/2-x' - 65 '-y, 1/2+z, 1/2+x' - 66 '-z, 1/2-x, 1/2-y' - 67 '-z, 1/2-x, 1/2+y' - 68 '-z, 1/2-y, 1/2-x' - 69 '-z, 1/2-y, 1/2+x' - 70 '-z, 1/2+x, 1/2-y' - 71 '-z, 1/2+x, 1/2+y' - 72 '-z, 1/2+y, 1/2-x' - 73 '-z, 1/2+y, 1/2+x' - 74 'x, 1/2-y, 1/2-z' - 75 'x, 1/2-y, 1/2+z' - 76 'x, 1/2-z, 1/2-y' - 77 'x, 1/2-z, 1/2+y' - 78 'x, 1/2+y, 1/2-z' - 79 'x, 1/2+z, 1/2-y' - 80 'x, 1/2+z, 1/2+y' - 81 'y, 1/2-x, 1/2-z' - 82 'y, 1/2-x, 1/2+z' - 83 'y, 1/2-z, 1/2-x' - 84 'y, 1/2-z, 1/2+x' - 85 'y, 1/2+x, 1/2-z' - 86 'y, 1/2+x, 1/2+z' - 87 'y, 1/2+z, 1/2-x' - 88 'y, 1/2+z, 1/2+x' - 89 'z, 1/2-x, 1/2-y' - 90 'z, 1/2-x, 1/2+y' - 91 'z, 1/2-y, 1/2-x' - 92 'z, 1/2-y, 1/2+x' - 93 'z, 1/2+x, 1/2-y' - 94 'z, 1/2+x, 1/2+y' - 95 'z, 1/2+y, 1/2-x' - 96 'z, 1/2+y, 1/2+x' - 97 '1/2+x, y, 1/2+z' - 98 '1/2-x, -y, 1/2-z' - 99 '1/2-x, -y, 1/2+z' - 100 '1/2-x, -z, 1/2-y' - 101 '1/2-x, -z, 1/2+y' - 102 '1/2-x, y, 1/2-z' - 103 '1/2-x, y, 1/2+z' - 104 '1/2-x, z, 1/2-y' - 105 '1/2-x, z, 1/2+y' - 106 '1/2-y, -x, 1/2-z' - 107 '1/2-y, -x, 1/2+z' - 108 '1/2-y, -z, 1/2-x' - 109 '1/2-y, -z, 1/2+x' - 110 '1/2-y, x, 1/2-z' - 111 '1/2-y, x, 1/2+z' - 112 '1/2-y, z, 1/2-x' - 113 '1/2-y, z, 1/2+x' - 114 '1/2-z, -x, 1/2-y' - 115 '1/2-z, -x, 1/2+y' - 116 '1/2-z, -y, 1/2-x' - 117 '1/2-z, -y, 1/2+x' - 118 '1/2-z, x, 1/2-y' - 119 '1/2-z, x, 1/2+y' - 120 '1/2-z, y, 1/2-x' - 121 '1/2-z, y, 1/2+x' - 122 '1/2+x, -y, 1/2-z' - 123 '1/2+x, -y, 1/2+z' - 124 '1/2+x, -z, 1/2-y' - 125 '1/2+x, -z, 1/2+y' - 126 '1/2+x, y, 1/2-z' - 127 '1/2+x, z, 1/2-y' - 128 '1/2+x, z, 1/2+y' - 129 '1/2+y, -x, 1/2-z' - 130 '1/2+y, -x, 1/2+z' - 131 '1/2+y, -z, 1/2-x' - 132 '1/2+y, -z, 1/2+x' - 133 '1/2+y, x, 1/2-z' - 134 '1/2+y, x, 1/2+z' - 135 '1/2+y, z, 1/2-x' - 136 '1/2+y, z, 1/2+x' - 137 '1/2+z, -x, 1/2-y' - 138 '1/2+z, -x, 1/2+y' - 139 '1/2+z, -y, 1/2-x' - 140 '1/2+z, -y, 1/2+x' - 141 '1/2+z, x, 1/2-y' - 142 '1/2+z, x, 1/2+y' - 143 '1/2+z, y, 1/2-x' - 144 '1/2+z, y, 1/2+x' - 145 '1/2+x, 1/2+y, z' - 146 '1/2-x, 1/2-y, -z' - 147 '1/2-x, 1/2-y, z' - 148 '1/2-x, 1/2-z, -y' - 149 '1/2-x, 1/2-z, y' - 150 '1/2-x, 1/2+y, -z' - 151 '1/2-x, 1/2+y, z' - 152 '1/2-x, 1/2+z, -y' - 153 '1/2-x, 1/2+z, y' - 154 '1/2-y, 1/2-x, -z' - 155 '1/2-y, 1/2-x, z' - 156 '1/2-y, 1/2-z, -x' - 157 '1/2-y, 1/2-z, x' - 158 '1/2-y, 1/2+x, -z' - 159 '1/2-y, 1/2+x, z' - 160 '1/2-y, 1/2+z, -x' - 161 '1/2-y, 1/2+z, x' - 162 '1/2-z, 1/2-x, -y' - 163 '1/2-z, 1/2-x, y' - 164 '1/2-z, 1/2-y, -x' - 165 '1/2-z, 1/2-y, x' - 166 '1/2-z, 1/2+x, -y' - 167 '1/2-z, 1/2+x, y' - 168 '1/2-z, 1/2+y, -x' - 169 '1/2-z, 1/2+y, x' - 170 '1/2+x, 1/2-y, -z' - 171 '1/2+x, 1/2-y, z' - 172 '1/2+x, 1/2-z, -y' - 173 '1/2+x, 1/2-z, y' - 174 '1/2+x, 1/2+y, -z' - 175 '1/2+x, 1/2+z, -y' - 176 '1/2+x, 1/2+z, y' - 177 '1/2+y, 1/2-x, -z' - 178 '1/2+y, 1/2-x, z' - 179 '1/2+y, 1/2-z, -x' - 180 '1/2+y, 1/2-z, x' - 181 '1/2+y, 1/2+x, -z' - 182 '1/2+y, 1/2+x, z' - 183 '1/2+y, 1/2+z, -x' - 184 '1/2+y, 1/2+z, x' - 185 '1/2+z, 1/2-x, -y' - 186 '1/2+z, 1/2-x, y' - 187 '1/2+z, 1/2-y, -x' - 188 '1/2+z, 1/2-y, x' - 189 '1/2+z, 1/2+x, -y' - 190 '1/2+z, 1/2+x, y' - 191 '1/2+z, 1/2+y, -x' - 192 '1/2+z, 1/2+y, x' -loop_ - _atom_type_symbol - Fe - Ga -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Fe1 Fe 8 c 0.25 0.25 0.25 1 -Fe2 Fe 4 b 0.5 0.5 0.5 1 -Ga1 Ga 4 a 0 0 0 0.88 -Fe2 Fe 4 a 0 0 0 0.12 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.01 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1817291 - diff --git a/tests/preprocess/test_cif_parser.py b/tests/preprocess/test_cif_parser.py deleted file mode 100644 index 6714353..0000000 --- a/tests/preprocess/test_cif_parser.py +++ /dev/null @@ -1,28 +0,0 @@ -import pytest -import preprocess.cif_parser as cif_parser - - -@pytest.mark.fast -def test_get_unique_element_list( - get_cif_527000_loop_values, -): - CIF_loop_values = get_cif_527000_loop_values - - unique_element_list = cif_parser.get_unique_element_list(CIF_loop_values) - assert set(unique_element_list) == set(["Rh", "Si"]) - - -@pytest.mark.fast -def test_get_atom_label_list(get_cif_527000_loop_values): - CIF_loop_values = get_cif_527000_loop_values - - label_list = cif_parser.get_atom_label_list(CIF_loop_values) - assert label_list == ["Rh2", "Si", "Rh1"] - - -@pytest.mark.fast -def test_get_num_of_atom_labels(get_cif_527000_loop_values): - CIF_loop_values = get_cif_527000_loop_values - - num_of_atom_labels = cif_parser.get_num_of_atom_labels(CIF_loop_values) - assert num_of_atom_labels == 3 diff --git a/tests/system/test_system_util.py b/tests/system/test_system_util.py index 27cfebb..a9425eb 100644 --- a/tests/system/test_system_util.py +++ b/tests/system/test_system_util.py @@ -1,5 +1,5 @@ import pytest -from postprocess.system.system_util import ( +from core.system.system_util import ( get_is_single_binary, get_is_double_binary, get_is_ternary, diff --git a/util/__init__.py b/util/__init__.py deleted file mode 100755 index e69de29..0000000 diff --git a/util/data.py b/util/data.py deleted file mode 100644 index 953e62a..0000000 --- a/util/data.py +++ /dev/null @@ -1,14 +0,0 @@ -import pandas as pd - - -def get_mendeleev_numbers(data): - """ - Returns Mendeleeve numbers from the Excel path. - """ - data = "data/element_Mendeleev_numbers.xlsx" - df = pd.read_excel(data, header=None) - elements = df.iloc[:, 0] # Assuming elements are in the first column - mendeleev_numbers = df.iloc[ - :, 1 - ] # Assuming Mendeleev numbers are in the 6th column - return dict(zip(elements, mendeleev_numbers)) diff --git a/util/sort.py b/util/sort.py deleted file mode 100644 index 18cd171..0000000 --- a/util/sort.py +++ /dev/null @@ -1,14 +0,0 @@ -from util import data, formula_parser - - -def sort_by_mendeleev(formula): - mendeleev_numbers = data.get_mendeleev_numbers( - "data/element_Mendeleev_numbers.xlsx" - ) - - sorted_formula = sorted( - formula, - key=lambda x: mendeleev_numbers.get(x, float("inf")), - ) - - return list(sorted_formula) diff --git a/util/unit.py b/util/unit.py deleted file mode 100755 index 9004095..0000000 --- a/util/unit.py +++ /dev/null @@ -1,25 +0,0 @@ -import numpy as np - - -def get_radians_from_degrees(angles): - """ - Converts angles from degrees to radians and round to 5 decimal places. - """ - radians = [round(np.radians(angle), 5) for angle in angles] - - return radians - - -def rounded_distance(distance, precision=2): - """ - Round a distance value to a specified precision. - """ - - return round(distance, precision) - - -def round_dict_values(dict, precision=3): - rounded_dict = { - k: round(v, 3) if isinstance(v, float) else v for k, v in dict.items() - } - return rounded_dict From f29d30b58b3fed1242a0cab843fc76c738c3e9ec Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Wed, 19 Jun 2024 20:52:17 -0400 Subject: [PATCH 17/35] Fully integrate CifEnsemble to site analysis --- core/run/site.py | 99 ++++++++++------------------ core/site/excel.py | 32 ++++----- core/site/histogram.py | 24 ++++--- tests/postprocess/test_bond.py | 65 ------------------ tests/system/test_system_util.py | 45 ------------- tests/{test_full.py => test_main.py} | 0 6 files changed, 64 insertions(+), 201 deletions(-) delete mode 100644 tests/postprocess/test_bond.py delete mode 100644 tests/system/test_system_util.py rename tests/{test_full.py => test_main.py} (100%) diff --git a/core/run/site.py b/core/run/site.py index 2da5f4a..74c0fae 100644 --- a/core/run/site.py +++ b/core/run/site.py @@ -11,8 +11,7 @@ ) from core.util import folder, prompt from core.site import handler as site_handler -from cifkit import CifEnsemble, Cif -from core.util.save import save_to_json +from cifkit import CifEnsemble def run_site_analysis( @@ -27,77 +26,49 @@ def run_site_analysis( num_selected_dirs = len(selected_dirs) for idx, dir_path in enumerate(selected_dirs.values(), start=1): - overall_start_time = time.perf_counter() prompt.echo_folder_progress(idx, dir_path, num_selected_dirs) + cif_ensemble = CifEnsemble(dir_path) - site_data = site_handler.get_site_pair_data_ordered_by_mendeleev( - cif_ensemble + site_unique_site_pair_data = ( + site_handler.get_site_pair_data_ordered_by_mendeleev(cif_ensemble) ) - save_to_json(site_data, "site_site_pair_data.json") site_unique_element_pair_data = ( - site_handler.filter_with_minimum_distance_per_file(site_data) - ) - save_to_json( - site_unique_element_pair_data, "site_element_pair_data.json" + site_handler.filter_with_minimum_distance_per_file( + site_unique_site_pair_data + ) ) + missing_element_pairs = bond_missing.get_sorted_missing_pairs( + site_unique_element_pair_data + ) -# save_outputs( -# global_site_pair_dict, -# global_element_pair_dict, -# dir_name, -# file_path_list, -# log_list, -# overall_start_time, -# ) - -# def save_outputs( -# global_site_pair_dict, -# global_element_pair_dict, -# dir_path, -# file_path_list, -# log_list, -# overall_start_time, -# ): -# missing_element_pairs = bond_missing.get_sorted_missing_pairs( -# global_element_pair_dict -# ) - -# # PART 4: SAVE & PLOT -# if len(file_path_list) > 0: -# # Create a directory if needed -# output_directory_path = os.path.join(dir_path, "output") - -# # Check if the output directory exists, create it if it does not -# if not os.path.exists(output_directory_path): -# os.makedirs(output_directory_path) - -# excel.save_excel_json( -# global_site_pair_dict, -# global_element_pair_dict, -# dir_path, -# ) + # PART 4: SAVE & PLOT + excel.save_excel_json( + site_unique_site_pair_data, + site_unique_element_pair_data, + dir_path, + ) -# # Save text file with element pairs -# writer.write_summary_and_missing_pairs_with_element_dict( -# global_element_pair_dict, -# missing_element_pairs, -# "summary_element.txt", -# dir_path, -# ) + # Save text file with element pairs + writer.write_summary_and_missing_pairs_with_element_dict( + site_unique_element_pair_data, + missing_element_pairs, + "summary_element.txt", + dir_path, + ) -# echo("Generating histograms...") -# # Draw histograms -# histogram.draw_histograms( -# global_site_pair_dict, -# global_element_pair_dict, -# dir_path, -# ) + echo("Generating histograms...") + # Draw histograms + histogram.draw_histograms( + site_unique_site_pair_data, + site_unique_element_pair_data, + dir_path, + ) -# echo("Histograms saved.") + echo("Histograms saved.") -# # Save log csv -# folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") -# total_elapsed_time = time.perf_counter() - overall_start_time -# echo(f"Total processing time: {total_elapsed_time:.2f}s") + # # Save log csv + # folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") + # total_elapsed_time = time.perf_counter() - overall_start_time + # echo(f"Total processing time: {total_elapsed_time:.2f}s") diff --git a/core/site/excel.py b/core/site/excel.py index b35c764..38e2b40 100644 --- a/core/site/excel.py +++ b/core/site/excel.py @@ -6,6 +6,7 @@ import os import json import pandas as pd +from cifkit.utils.folder import make_output_folder def save_excel_json( @@ -13,39 +14,37 @@ def save_excel_json( global_element_pair_dict, dir_path, ): + + # Create folder + output_dir_path = make_output_folder(dir_path, "output") # Save Excel file (1/2) with site pair - write_pair_dict_to_excel_json(global_site_pair_dict, "site", dir_path) + write_pair_dict_to_excel_json( + global_site_pair_dict, "site", dir_path, output_dir_path + ) # Save Excel file (2/2) with shortest element pair write_pair_dict_to_excel_json( - global_element_pair_dict, "element", dir_path + global_element_pair_dict, "element", dir_path, output_dir_path ) print("JSON and Excel saved.") -def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): +def write_pair_dict_to_excel_json( + input_dict, pair_type, dir_path, output_dir_path +): """ Writes JSON and Excel files containing pair info, adjusted. Computes and saves the average and standard deviation for the distance. """ - output_dir = os.path.join(dir_path, "output") - os.makedirs(output_dir, exist_ok=True) folder_name = os.path.basename(os.path.normpath(dir_path)) excel_file_path = os.path.join( - output_dir, f"{folder_name}_{pair_type}_pairs.xlsx" + output_dir_path, f"{folder_name}_{pair_type}_pairs.xlsx" ) json_file_path = os.path.join( - output_dir, f"{folder_name}_{pair_type}_pairs.json" + output_dir_path, f"{folder_name}_{pair_type}_pairs.json" ) - category_mapping = { - "1": "Deficiency with atomic mixing", - "2": "Full occupancy with atomic mixing", - "3": "Deficiency without atomic mixing", - "4": "Full occupancy", - } - with pd.ExcelWriter(excel_file_path, engine="openpyxl") as excel_writer: for pair, files_info in input_dict.items(): aggregated_info = [] @@ -66,10 +65,7 @@ def write_pair_dict_to_excel_json(input_dict, pair_type, dir_path): df["Distance"] = pd.to_numeric(df["Distance"], errors="coerce") df["Atomic Mixing"] = ( - df["Atomic Mixing"] - .astype(str) - .map(category_mapping) - .fillna("Unknown") + df["Atomic Mixing"].astype(str).fillna("Unknown") ) df.sort_values(by="Distance", inplace=True) df = df[["File", "Distance", "Atomic Mixing"]] diff --git a/core/site/histogram.py b/core/site/histogram.py index e08fa9c..6088cac 100644 --- a/core/site/histogram.py +++ b/core/site/histogram.py @@ -32,17 +32,17 @@ def get_colors_category_mappings(): Get colors and atomic mixing mapping info. """ categories_colors = { - "1": "#d62728", # brick red - "2": "#ff7f0e", # safety orange - "3": "#2ca02c", # cooked asparagus green - "4": "#1f77b4", # muted blue + "deficiency_with_atomic_mixing": "#d62728", # brick red + "full_occupancy_atomic_mixing": "#ff7f0e", # safety orange + "deficiency_without_atomic_mixing": "#2ca02c", # cooked asparagus green + "full_occupancy": "#1f77b4", # muted blue } categories_mapping = { - "1": "Deficiency with atomic mixing", - "2": "Full occupancy with atomic mixing", - "3": "Deficiency without atomic mixing", - "4": "Full occupancy", + "deficiency_with_atomic_mixing": "Deficiency with atomic mixing", + "full_occupancy_atomic_mixing": "Full occupancy with atomic mixing", + "deficiency_without_atomic_mixing": "Deficiency without atomic mixing", + "full_occupancy": "Full occupancy", } return categories_colors, categories_mapping @@ -111,7 +111,13 @@ def plot_histograms(data, dir_path, bins, all_distances, output_filename): max_columns = config["max_columns"] # Specify the desired order for legend - ordered_keys = ["4", "2", "1", "3"] + + ordered_keys = [ + "full_occupancy", + "full_occupancy_atomic_mixing", + "deficiency_with_atomic_mixing", + "deficiency_without_atomic_mixing", + ] legend_handles = [ plt.Rectangle((0, 0), 1, 1, color=categories_colors[cat]) diff --git a/tests/postprocess/test_bond.py b/tests/postprocess/test_bond.py deleted file mode 100644 index 0d94aa0..0000000 --- a/tests/postprocess/test_bond.py +++ /dev/null @@ -1,65 +0,0 @@ -import pytest - - -@pytest.mark.fast -def test_remove_duplicate_pairs(): - """ - unique_pairs_distances_test = { - ('Ga1A', 'Ga1'): ['2.601'], - ('Ga1', 'La1'): ['3.291'], - ('Co1B', 'Ga1'): ['2.601'], - ('Ga1', 'Ga1A'): ['2.601'], - ('Ga1', 'Ga1'): ['2.358']} - - to - - adjusted_pairs_test == { - ('Ga1', 'Ga1A'): ['2.601'], - ('Ga1', 'La1'): ['3.291'], - ('Co1B', 'Ga1'): ['2.601'], - ('Ga1', 'Ga1A'): ['2.601'], - ('Ga1', 'Ga1'): ['2.358']} - """ - - -# # 560709.cif -# # Mendeleev Ga 74 -# unique_pairs_distances_test_1 = { -# ('Co1A', 'Ga2B'): ['2.501'], -# ('La', 'Ga1B'): ['2.979'], -# ('Co2A', 'Ga1B'): ['2.501'], -# ('Ga1B', 'Ga2B'): ['2.501'], -# ('Co1A', 'Co2A'): ['2.501'], -# ('La', 'Co1A'): ['2.979'] -# } - -# adjusted_pairs_test_1 = strip_labels_and_remove_duplicate( -# unique_pairs_distances_test_1 -# ) - -# assert adjusted_pairs_test_1 == { -# ('Co', 'Co'): ['2.501'], -# ('Co', 'Ga'): ['2.501'], -# ('Co', 'La'): ['2.979'], -# ('Ga', 'Ga'): ['2.501'], -# ('Ga', 'La'): ['2.979'] -# } - -# # 539016.cif -# unique_pairs_distances_test_2 = { -# ('Ga1A', 'Ga1'): ['2.601'], -# ('Ga1', 'La1'): ['3.291'], -# ('Co1B', 'Ga1'): ['2.601'], -# ('Ga1', 'Ga1A'): ['2.601'], -# ('Ga1', 'Ga1'): ['2.358'] -# } - -# adjusted_pairs_test_2 = strip_labels_and_remove_duplicate( -# unique_pairs_distances_test_2 -# ) - -# assert adjusted_pairs_test_2 == { -# ('Ga', 'Ga'): ['2.358'], -# ('Ga', 'La'): ['3.291'], -# ('Co', 'Ga'): ['2.601'] -# } diff --git a/tests/system/test_system_util.py b/tests/system/test_system_util.py deleted file mode 100644 index a9425eb..0000000 --- a/tests/system/test_system_util.py +++ /dev/null @@ -1,45 +0,0 @@ -import pytest -from core.system.system_util import ( - get_is_single_binary, - get_is_double_binary, - get_is_ternary, - get_is_binary_ternary_combined, -) - - -@pytest.mark.fast -def test_get_is_single_binary(is_single_binary_json_path): - json_file_path = is_single_binary_json_path - assert get_is_single_binary(json_file_path) == True - assert get_is_double_binary(json_file_path) == False - assert get_is_ternary(json_file_path) == False - assert get_is_binary_ternary_combined(json_file_path) == False - - -@pytest.mark.fast -def test_get_is_double_binary(is_double_binary_json_path): - json_file_path = is_double_binary_json_path - assert get_is_double_binary(json_file_path) == True - assert get_is_single_binary(json_file_path) == False - assert get_is_ternary(json_file_path) == False - assert get_is_binary_ternary_combined(json_file_path) == False - - -@pytest.mark.fast -def test_get_is_binary_ternary_combined( - is_binary_ternary_combined_json_path, -): - json_file_path = is_binary_ternary_combined_json_path - assert get_is_binary_ternary_combined(json_file_path) == True - assert get_is_single_binary(json_file_path) == False - assert get_is_double_binary(json_file_path) == False - assert get_is_ternary(json_file_path) == False - - -@pytest.mark.fast -def test_is_ternary(is_ternary_json_path): - json_file_path = is_ternary_json_path - assert get_is_ternary(json_file_path) == True - assert get_is_binary_ternary_combined(json_file_path) == False - assert get_is_single_binary(json_file_path) == False - assert get_is_double_binary(json_file_path) == False diff --git a/tests/test_full.py b/tests/test_main.py similarity index 100% rename from tests/test_full.py rename to tests/test_main.py From ce19236e4603c2431e9dcd2e2ba477aa89f68f38 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Thu, 20 Jun 2024 23:46:39 -0400 Subject: [PATCH 18/35] Implement CN bond fractions --- 20240610_CN_12_14/1941929_1.cif | 212 -------- 20240610_CN_12_14/backup/1941929_1.cif | 212 -------- ...ordination.py => coordination_analysis.py} | 0 core/run/{site.py => site_analysis.py} | 25 +- core/run/system.py | 152 ------ core/run/system_analysis.py | 151 ++++++ core/site/handler.py | 7 +- core/system/binary.py | 98 ++++ core/system/{system_color.py => color_map.py} | 10 +- core/system/{system_excel.py => excel.py} | 0 core/system/figure/binary.py | 71 --- core/system/figure/color.py | 12 - core/system/figure_util.py | 79 +++ core/system/{figure => }/hexagon.py | 8 +- core/system/single.py | 183 +++++++ ...system_handler.py => structure_handler.py} | 12 +- .../{system_util.py => structure_util.py} | 171 ++----- core/system/system_figure.py | 464 ------------------ core/system/{figure => }/ternary.py | 259 +++++++++- core/system/ternary_handler.py | 92 ++++ core/util/bond.py | 19 + core/util/folder.py | 282 +++-------- core/util/formula_parser.py | 55 ++- core/util/prompt.py | 9 +- main.py | 8 +- .../coordination/data/Er3Co2In4.cif | 0 tests/{ => core}/coordination/data/URhIn.cif | 0 .../cifs/single_file_1955204}/1955204.cif | 0 tests/core/site/test_site.py | 217 ++++++++ tests/core/system/test_system.py | 35 ++ .../1300872_bi.cif | 129 ----- .../451623_bi.cif | 146 ------ tests/data/binary_double_type/updated.json | 72 --- .../binary_single_type.json | 88 ---- .../binary_ternary_combined_type/updated.json | 134 ----- .../1644635.cif | 0 .../1644636.cif | 0 .../250361.cif | 0 .../nested_files/1120297.cif} | 117 ++--- .../1644636.cif | 156 ++++++ .../1955204.cif | 0 .../250361.cif | 0 .../1300872_bi.cif | 0 .../1955204.cif | 0 .../1956508.cif | 0 .../250361.cif | 0 .../451623_bi.cif | 0 .../20240612_ternary_only/1000761.cif} | 92 ++-- .../system/20240612_ternary_only/1840445.cif} | 299 ++++++----- tests/data/system/excel/1644635.cif | 154 ++++++ tests/data/system/excel/1644636.cif | 156 ++++++ .../excel}/250361.cif | 0 .../system/excel/nested_files/1120297.cif} | 297 ++++++----- tests/data/ternary_type/ternary.json | 35 -- tests/filter/cifs/1803318.cif | 156 ------ tests/filter/cifs/1831432.cif | 329 ------------- tests/filter/cifs/300160.cif | 180 ------- tests/filter/cifs/527000.cif | 183 ------- tests/filter/cifs/529848.cif | 325 ------------ tests/filter/cifs/URhIn.cif | 159 ------ tests/test_main.py | 92 ++-- 61 files changed, 2181 insertions(+), 3961 deletions(-) delete mode 100644 20240610_CN_12_14/1941929_1.cif delete mode 100644 20240610_CN_12_14/backup/1941929_1.cif rename core/run/{coordination.py => coordination_analysis.py} (100%) rename core/run/{site.py => site_analysis.py} (76%) delete mode 100644 core/run/system.py create mode 100644 core/run/system_analysis.py create mode 100644 core/system/binary.py rename core/system/{system_color.py => color_map.py} (96%) rename core/system/{system_excel.py => excel.py} (100%) delete mode 100644 core/system/figure/binary.py delete mode 100644 core/system/figure/color.py create mode 100644 core/system/figure_util.py rename core/system/{figure => }/hexagon.py (96%) create mode 100644 core/system/single.py rename core/system/{system_handler.py => structure_handler.py} (58%) rename core/system/{system_util.py => structure_util.py} (57%) delete mode 100644 core/system/system_figure.py rename core/system/{figure => }/ternary.py (51%) create mode 100644 core/system/ternary_handler.py create mode 100644 core/util/bond.py rename tests/{ => core}/coordination/data/Er3Co2In4.cif (100%) rename tests/{ => core}/coordination/data/URhIn.cif (100%) rename tests/{data/20240611_binary_2_unique_elements => core/site/cifs/single_file_1955204}/1955204.cif (100%) create mode 100644 tests/core/site/test_site.py create mode 100644 tests/core/system/test_system.py delete mode 100644 tests/data/20240611_ternary_binary_combined/1300872_bi.cif delete mode 100644 tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif delete mode 100644 tests/data/binary_double_type/updated.json delete mode 100644 tests/data/binary_single_type/binary_single_type.json delete mode 100644 tests/data/binary_ternary_combined_type/updated.json rename tests/data/{20240611_binary_2_unique_elements => site_test}/1644635.cif (100%) rename tests/data/{20240611_binary_2_unique_elements => site_test}/1644636.cif (100%) rename tests/data/{20240611_binary_2_unique_elements => site_test}/250361.cif (100%) rename tests/data/{20240612_ternary_only/1803512.cif => site_test/nested_files/1120297.cif} (60%) create mode 100644 tests/data/system/20240611_binary_2_unique_elements/1644636.cif rename tests/data/{20240611_binary_3_unique_elements => system/20240611_binary_2_unique_elements}/1955204.cif (100%) rename tests/data/{20240611_binary_3_unique_elements => system/20240611_binary_2_unique_elements}/250361.cif (100%) rename tests/data/{20240611_binary_3_unique_elements => system/20240611_ternary_binary_combined}/1300872_bi.cif (100%) rename tests/data/{ => system}/20240611_ternary_binary_combined/1955204.cif (100%) rename tests/data/{ => system}/20240611_ternary_binary_combined/1956508.cif (100%) rename tests/data/{ => system}/20240611_ternary_binary_combined/250361.cif (100%) rename tests/data/{ => system}/20240611_ternary_binary_combined/451623_bi.cif (100%) rename tests/data/{20240612_ternary_only/1803318.cif => system/20240612_ternary_only/1000761.cif} (58%) rename tests/{filter/cifs/554324.cif => data/system/20240612_ternary_only/1840445.cif} (53%) create mode 100644 tests/data/system/excel/1644635.cif create mode 100644 tests/data/system/excel/1644636.cif rename tests/data/{20240611_ternary_binary_combined_cifkit => system/excel}/250361.cif (100%) rename tests/{filter/cifs/1617211.cif => data/system/excel/nested_files/1120297.cif} (54%) delete mode 100644 tests/data/ternary_type/ternary.json delete mode 100644 tests/filter/cifs/1803318.cif delete mode 100644 tests/filter/cifs/1831432.cif delete mode 100644 tests/filter/cifs/300160.cif delete mode 100644 tests/filter/cifs/527000.cif delete mode 100644 tests/filter/cifs/529848.cif delete mode 100644 tests/filter/cifs/URhIn.cif diff --git a/20240610_CN_12_14/1941929_1.cif b/20240610_CN_12_14/1941929_1.cif deleted file mode 100644 index ee6f11b..0000000 --- a/20240610_CN_12_14/1941929_1.cif +++ /dev/null @@ -1,212 +0,0 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - diff --git a/20240610_CN_12_14/backup/1941929_1.cif b/20240610_CN_12_14/backup/1941929_1.cif deleted file mode 100644 index ee6f11b..0000000 --- a/20240610_CN_12_14/backup/1941929_1.cif +++ /dev/null @@ -1,212 +0,0 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - diff --git a/core/run/coordination.py b/core/run/coordination_analysis.py similarity index 100% rename from core/run/coordination.py rename to core/run/coordination_analysis.py diff --git a/core/run/site.py b/core/run/site_analysis.py similarity index 76% rename from core/run/site.py rename to core/run/site_analysis.py index 74c0fae..b3dd160 100644 --- a/core/run/site.py +++ b/core/run/site_analysis.py @@ -1,6 +1,3 @@ -import os -import time -import pandas as pd from click import echo from core.site import ( @@ -14,21 +11,26 @@ from cifkit import CifEnsemble -def run_site_analysis( - script_path, -): +def run_site_analysis(script_path, add_nested_files=False): """Runs the bond extraction procedure""" prompt.prompt_site_analysis_intro() - dir_names_with_cif = folder.get_cif_dir_names(script_path) + dir_names_with_cif = folder.get_cif_dir_paths(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_cif, ".cif" ) + generate_save_site_data(selected_dirs, add_nested_files) + +def generate_save_site_data(selected_dirs, add_nested_files): num_selected_dirs = len(selected_dirs) - for idx, dir_path in enumerate(selected_dirs.values(), start=1): + for idx, dir_path in enumerate(selected_dirs, start=1): prompt.echo_folder_progress(idx, dir_path, num_selected_dirs) - cif_ensemble = CifEnsemble(dir_path) + if add_nested_files: + cif_ensemble = CifEnsemble(dir_path, add_nested_files=True) + else: + cif_ensemble = CifEnsemble(dir_path) + site_unique_site_pair_data = ( site_handler.get_site_pair_data_ordered_by_mendeleev(cif_ensemble) ) @@ -67,8 +69,3 @@ def run_site_analysis( ) echo("Histograms saved.") - - # # Save log csv - # folder.save_to_csv_directory(dir_path, pd.DataFrame(log_list), "log") - # total_elapsed_time = time.perf_counter() - overall_start_time - # echo(f"Total processing time: {total_elapsed_time:.2f}s") diff --git a/core/run/system.py b/core/run/system.py deleted file mode 100644 index e95e7f6..0000000 --- a/core/run/system.py +++ /dev/null @@ -1,152 +0,0 @@ -import os -import json -import time -from core.util import prompt, folder -from core.system import ( - system_util, - system_excel, - system_figure, - system_handler, - system_color, -) -from core.run import site - - -def run_system_analysis(script_path): - prompt.prompt_system_analysis_intro() - - # Display folders containing up to 3 unique elements per folder - dir_paths = folder.choose_binary_ternary_dir(script_path) - - for idx, dir_path in enumerate(dir_paths, start=1): - prompt.echo_folder_progress(idx, dir_path, len(dir_paths)) - generate_site_data(dir_path) - conduct_system_analysis(dir_path) - - -def generate_site_data(dir_path): - file_path_list = folder.get_file_path_list(dir_path) - json_file_path = get_json_file_path(dir_path) - - overall_start_time = time.perf_counter() - ( - global_site_pair_dict, - global_element_pair_dict, - log_list, - ) = site.get_bond_data(file_path_list) - - site.save_outputs( - global_site_pair_dict, - global_element_pair_dict, - dir_path, - file_path_list, - log_list, - overall_start_time, - ) - return json_file_path - - -def conduct_system_analysis(dir_path): - """ - Step 1. Update JSON with formula and structural info - """ - json_file_path = get_json_file_path(dir_path) - - # Read the JSON file - updated_json_file_path = get_updated_json_file_path(dir_path) - - with open(json_file_path, "r") as file: - bond_data = json.load(file) - - ( - updated_data, - _, - unique_structure_types, - unique_formulas, - ) = system_util.parse_data_from_json_and_file(bond_data, dir_path) - system_util.write_json_data(updated_json_file_path, updated_data) - - output_dir = folder.create_folder_under_output_dir( - dir_path, "system_analysis" - ) - - """ - Step 2. Build dict containing bond/formula/file info per structure - """ - - possible_bond_pairs = system_util.generate_unique_pairs_from_formulas( - updated_json_file_path - ) - - structure_dict = system_handler.get_structure_dict( - unique_structure_types, - possible_bond_pairs, - updated_json_file_path, - ) - - """ - Step 3. Generate Excel file - """ - prompt.print_dict_in_json(structure_dict) - - # Save Structure Analysis and Overview Excel - system_excel.save_structure_analysis_excel(structure_dict, output_dir) - system_excel.save_bond_overview_excel( - structure_dict, possible_bond_pairs, output_dir - ) - """ - Step 4. Generate hexagonal figures and color maps - """ - - is_single_binary = system_util.get_is_single_binary(updated_json_file_path) - is_double_binary = system_util.get_is_double_binary(updated_json_file_path) - is_ternary = system_util.get_is_ternary(updated_json_file_path) - is_binary_ternary_combined = system_util.get_is_binary_ternary_combined( - updated_json_file_path - ) - - # Draw individual - system_figure.draw_hexagon_for_individual_figure( - structure_dict, - unique_structure_types, - output_dir, - ) - if is_ternary or is_binary_ternary_combined: - system_figure.draw_ternary_figure( - structure_dict, - unique_formulas, - output_dir, - ) - - system_color.plot_ternary_color_map( - unique_formulas, - structure_dict, - possible_bond_pairs, - output_dir, - ) - - # Plot binary - if is_single_binary or is_double_binary: - system_figure.draw_binary_figure( - unique_formulas, - structure_dict, - possible_bond_pairs, - output_dir, - is_single_binary, - ) - - -def get_json_file_path(dir_path): - folder_name = os.path.basename(dir_path) - json_file_path = os.path.join( - dir_path, "output", f"{folder_name}_site_pairs.json" - ) - return json_file_path - - -def get_updated_json_file_path(dir_path): - folder_name = os.path.basename(dir_path) - updated_json_file_path = ( - f"{dir_path}/output/updated_{folder_name}_site_pairs.json" - ) - return updated_json_file_path diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py new file mode 100644 index 0000000..4b7f911 --- /dev/null +++ b/core/run/system_analysis.py @@ -0,0 +1,151 @@ +import os +from cifkit import CifEnsemble +from cifkit.utils.bond_pair import ( + get_pairs_sorted_by_mendeleev, +) + +from core.run import site_analysis +from core.util import prompt, folder +from core.util import formula_parser +from core.util.bond import ( + get_ordered_bond_labels_from_AB, + get_ordered_bond_labels_from_RMX, +) +from core.system import ( + binary, + excel, + single, + structure_handler, + structure_util, + ternary_handler, +) +from core.system import color_map +from core.system.figure_util import get_bond_fractions_data_for_figures + + +def run_system_analysis(script_path): + prompt.prompt_system_analysis_intro() + + # Display folders containing up to 3 unique elements per folder + dir_paths = folder.choose_binary_ternary_dir(script_path) + + for idx, top_dir_path in enumerate(dir_paths, start=1): + cif_ensemble_with_nested = CifEnsemble( + top_dir_path, add_nested_files=True + ) + + prompt.echo_folder_progress( + idx, + top_dir_path, + len(dir_paths), + cif_ensemble_with_nested.file_count, + ) + # Process another system analysis + conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + + +def conduct_system_analysis( + top_dir_path, cif_ensemble_with_nested: CifEnsemble +): + site_analysis.generate_save_site_data( + [top_dir_path], add_nested_files=True + ) + """ + Step 1. Update JSON with formula and structural info + """ + + # Read the JSON file + updated_json_file_path = get_site_json_site_data_path(top_dir_path) + + """ + Step 2. Build dict containing bond/formula/file info per structure + """ + + output_dir = folder.create_folder_under_output_dir( + top_dir_path, "system_analysis" + ) + + elements = cif_ensemble_with_nested.unique_elements + unique_formulas = cif_ensemble_with_nested.unique_formulas + all_bond_pairs = get_pairs_sorted_by_mendeleev(list(elements)) + structures = cif_ensemble_with_nested.unique_structures + structure_dict = structure_handler.get_structure_dict( + structures, + all_bond_pairs, + updated_json_file_path, + ) + + """ + Step 3. Generate Excel file + """ + + # Save Structure Analysis and Overview Excel + excel.save_structure_analysis_excel(structure_dict, output_dir) + excel.save_bond_overview_excel(structure_dict, all_bond_pairs, output_dir) + + """ + Step 4. Generate hexagonal figures and color maps + """ + + # Generate ordered bond pairs for 3 unique elements + if len(elements) == 3: + R, M, X = formula_parser.get_RMX_from_elements(elements) + bond_pairs_ordered = get_ordered_bond_labels_from_RMX(R, M, X) + + # Generate ordered bond pairs for 2 unique elements + if len(elements) == 2: + A, B = formula_parser.get_AB_from_elements(elements) + bond_pairs_ordered = get_ordered_bond_labels_from_AB(A, B) + + bond_fraction_per_structure_data = get_bond_fractions_data_for_figures( + cif_ensemble_with_nested, structure_dict, bond_pairs_ordered + ) + + if len(elements) not in [2, 3]: + print("Only a total of 2 or 3 elements must be found in the folder.") + return + + is_CN_used = False + + single.draw_hexagon_for_individual_figure( + bond_fraction_per_structure_data, output_dir, is_CN_used + ) + + is_binary = structure_util.get_is_single_binary(unique_formulas) + is_ternary = structure_util.get_is_ternary(unique_formulas) + is_binary_ternary_combined = structure_util.get_is_binary_ternary_combined( + unique_formulas + ) + + # Plot binary + if is_binary: + binary.draw_binary_figure( + bond_fraction_per_structure_data, + output_dir, + is_CN_used, + ) + + if is_ternary or is_binary_ternary_combined: + ternary_handler.draw_ternary_figure( + bond_fraction_per_structure_data, + bond_pairs_ordered, + unique_formulas, + (R, M, X), + output_dir, + is_CN_used, + ) + + # system_color.plot_ternary_color_map( + # unique_formulas, + # structure_dict, + # possible_bond_pairs, + # output_dir, + # ) + + +def get_site_json_site_data_path(dir_path): + folder_name = os.path.basename(dir_path) + json_file_path = os.path.join( + dir_path, "output", f"{folder_name}_site_pairs.json" + ) + return json_file_path diff --git a/core/site/handler.py b/core/site/handler.py index 21223e9..d7c23ab 100644 --- a/core/site/handler.py +++ b/core/site/handler.py @@ -13,10 +13,6 @@ pair is found, the dictionary is updated accordingly. """ -# cif_ensemble = CifEnsemble( -# "tests/data/20240611_ternary_binary_combined_cifkit" -# ) - def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): data = {} @@ -29,6 +25,7 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): # Alphabetically sort the label pair and find min distance per unique pair unique_label_pair_distances = {} for site_label, (other_label, distance) in shortest_distances.items(): + print(site_label, other_label, distance) sorted_pair = tuple(sorted((site_label, other_label))) if ( sorted_pair not in unique_label_pair_distances @@ -38,6 +35,8 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): # Get site unique label pair data sorted by mendeleev for label_pair, distance in unique_label_pair_distances.items(): + print("After sorted") + print(label_pair, distance) site_element = get_atom_type_from_label(label_pair[0]) other_element = get_atom_type_from_label(label_pair[1]) diff --git a/core/system/binary.py b/core/system/binary.py new file mode 100644 index 0000000..d94ae61 --- /dev/null +++ b/core/system/binary.py @@ -0,0 +1,98 @@ +import os +from core.util import formula_parser +import matplotlib.pyplot as plt +from core.system import hexagon +from core.system.figure_util import parse_bond_fractions_formulas + + +def draw_binary_figure(bond_fractions_data, output_dir, is_CN_used): + + # In the case of 3 bond fractions (2 elements) + for _, data in bond_fractions_data.items(): + bond_fractions, bnod_fractions_CN, _, formulas = ( + parse_bond_fractions_formulas(data) + ) + if is_CN_used: + draw_horizontal_lines_with_multiple_marks( + formulas[0], + bnod_fractions_CN, + ) + else: + draw_horizontal_lines_with_multiple_marks( + formulas[0], + bond_fractions, + ) + + # Save figure + if is_CN_used: + output_filename = "binary_single_CN.png" + else: + output_filename = "binary_single.png" + + output_filepath = os.path.join(output_dir, output_filename) + plt.savefig(output_filepath, dpi=300) + plt.close() + plt.show() + + +def draw_horizontal_lines_with_multiple_marks( + formula, + bond_fractions, +): + # Draw the horizontal line + plt.plot([0, 1], [0, 0], "k-", lw=2) + + parsed_normalized_formula = formula_parser.get_parsed_norm_formula(formula) + A_label, _ = parsed_normalized_formula[0] + B_label, B_norm_index = parsed_normalized_formula[1] + marker_position = float(B_norm_index) + center_pt = [marker_position, 0] + + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + ) + + # Add labels for the first and last element + plt.text( + 0, + -0.1, + A_label, + fontsize=12, + ha="right", + va="center", + backgroundcolor="white", + ) + plt.text( + 1, + -0.1, + B_label, + fontsize=12, + ha="left", + va="center", + backgroundcolor="white", + ) + + # Draw the marker for this formula + plt.plot( + float(marker_position), + 0, + "ko", + markersize=3, + zorder=5, + label=f"{formula} ({B_label})", + ) + + plt.text( + float(marker_position), + 0.05, + f"{formula}", + fontsize=7, + ha="center", + va="bottom", + ) + + plt.xlim(-0.1, 1.1) + plt.ylim(-0.5, 0.2) + plt.gca().set_aspect("equal", adjustable="box") + plt.axis("off") diff --git a/core/system/system_color.py b/core/system/color_map.py similarity index 96% rename from core/system/system_color.py rename to core/system/color_map.py index cf38877..a9bb75b 100644 --- a/core/system/system_color.py +++ b/core/system/color_map.py @@ -6,12 +6,12 @@ import matplotlib.pyplot as plt from matplotlib import colors as mcolors -from core.system.figure import ternary +from core.system import ternary from core.util import formula_parser -from core.system.figure.color import ( +from core.system.figure_util import ( get_hexagon_vertex_colors, ) -from core.system import system_util +from core.system import structure_util def plot_ternary_color_map( @@ -61,7 +61,7 @@ def save_color_map( R, M, X, - ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) + ) = formula_parser.get_RMX_from_formulas(unique_formulas) corners = [(0, 0), (1, 0), (0.5, np.sqrt(3) / 2)] # Color 6 colors for ternary @@ -86,7 +86,7 @@ def save_color_map( ( bond_fractions, _, - ) = system_util.extract_bond_info_per_formula( + ) = structure_util.extract_bond_info_per_formula( formula, structure_dict ) diff --git a/core/system/system_excel.py b/core/system/excel.py similarity index 100% rename from core/system/system_excel.py rename to core/system/excel.py diff --git a/core/system/figure/binary.py b/core/system/figure/binary.py deleted file mode 100644 index f708859..0000000 --- a/core/system/figure/binary.py +++ /dev/null @@ -1,71 +0,0 @@ -from core.util import formula_parser -import matplotlib.pyplot as plt -from core.system.figure import hexagon - - -def draw_horizontal_lines_with_multiple_marks( - formula, - bond_fractions_per_formula, - structures, - is_single_binary, -): - # Draw the horizontal line - plt.plot([0, 1], [0, 0], "k-", lw=2) - - for i, _ in enumerate(structures): - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula - ) - - A_label, _ = parsed_normalized_formula[0] - B_label, B_norm_index = parsed_normalized_formula[1] - marker_position = float(B_norm_index) - center_pt = [marker_position, 0] - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - ) - - # Add labels for the first and last element - plt.text( - 0, - -0.1, - A_label, - fontsize=12, - ha="right", - va="center", - backgroundcolor="white", - ) - plt.text( - 1, - -0.1, - B_label, - fontsize=12, - ha="left", - va="center", - backgroundcolor="white", - ) - - # Draw the marker for this formula - plt.plot( - float(marker_position), - 0, - "ko", - markersize=3, - zorder=5, - label=f"{formula} ({B_label})", - ) - - plt.text( - float(marker_position), - 0.05, - f"{formula}", - fontsize=7, - ha="center", - va="bottom", - ) - - plt.xlim(-0.1, 1.1) - plt.ylim(-0.5, 0.2) - plt.gca().set_aspect("equal", adjustable="box") - plt.axis("off") diff --git a/core/system/figure/color.py b/core/system/figure/color.py deleted file mode 100644 index c147171..0000000 --- a/core/system/figure/color.py +++ /dev/null @@ -1,12 +0,0 @@ -def get_hexagon_vertex_colors(is_binary): - if is_binary: - return ["blue", "cyan", "green"] - else: - return [ - "blue", - "cyan", - "green", - "yellow", - "red", - "magenta", - ] diff --git a/core/system/figure_util.py b/core/system/figure_util.py new file mode 100644 index 0000000..696a6b3 --- /dev/null +++ b/core/system/figure_util.py @@ -0,0 +1,79 @@ +import os +import json +import numpy as np +import pandas as pd +import click +from core.util import prompt, formula_parser, string_parser +from core.system import structure_util + + +def get_bond_fractions_data_for_figures( + cif_ensemble, structure_dict, bond_pairs_formatted +): + """Return bond fractions (CN, site), formulas, for each structure""" + bond_fractions_data: dict = {} + + for cif in cif_ensemble.cifs: + structure = cif.structure + + if structure not in bond_fractions_data: + # Initialize both dictionaries using the same ordered bond list + ordered_bond_fractions = { + bond: 0.0 for bond in bond_pairs_formatted + } + + initial_bond_fractions = structure_dict[structure][ + "bond_fractions" + ] + # Ensures bonds are initialized in order + bond_fractions_data[structure] = { + "bond_fractions_CN": ordered_bond_fractions.copy(), + "formulas": list(structure_dict[structure]["formulas"]), + "bond_fractions": { + bond: initial_bond_fractions.get(bond, 0.0) + for bond in bond_pairs_formatted + }, + } + + # Update the bond fractions for this CIF's structure + bond_fractions = ( + cif.CN_bond_fractions_by_best_methods_sorted_by_mendeleev + ) + + for bond_tuple, fraction in bond_fractions.items(): + bond = f"{bond_tuple[0]}-{bond_tuple[1]}" + if bond in bond_pairs_formatted: + bond_fractions_data[structure]["bond_fractions_CN"][ + bond + ] = fraction + + return bond_fractions_data + + +def parse_bond_fractions_formulas(data): + """Parse bond fractinos, pairs, formulas from each loop of plot data.""" + bond_fractions = list(data["bond_fractions"].values()) + bnod_fractions_CN = list(data["bond_fractions_CN"].values()) + bond_pairs = list(data["bond_fractions"].keys()) + formulas = data["formulas"] + + return bond_fractions, bnod_fractions_CN, bond_pairs, formulas + + +def get_hexagon_vertex_colors(is_pure_binary): + if is_pure_binary: + return ["blue", "cyan", "green"] + else: + return [ + "blue", + "cyan", + "green", + "yellow", + "red", + "magenta", + ] + + +def shift_points_xy(point, x_shift, y_shift=0): + # Shift a point along the x-axis and y-axis + return np.array([point[0] + x_shift, point[1] + y_shift]) diff --git a/core/system/figure/hexagon.py b/core/system/hexagon.py similarity index 96% rename from core/system/figure/hexagon.py rename to core/system/hexagon.py index 43a1623..91d9d96 100644 --- a/core/system/figure/hexagon.py +++ b/core/system/hexagon.py @@ -1,7 +1,8 @@ import random import numpy as np import matplotlib.pyplot as plt -from core.system.figure import hexagon, color +from core.system import hexagon +from core.system.figure_util import get_hexagon_vertex_colors def get_hexagon_points(center, size): @@ -28,10 +29,10 @@ def draw_single_hexagon_and_lines_per_center_point( ): # Get colors is_pure_binary = False - if len(np.array(bond_fractions)) == 3: + if len(bond_fractions) == 3: is_pure_binary = True - colors = color.get_hexagon_vertex_colors(is_pure_binary) + colors = get_hexagon_vertex_colors(is_pure_binary) # Get hexagon poitns x_hex_pts, y_hex_pts = get_hexagon_points(center_pt, radius) @@ -103,6 +104,7 @@ def draw_colored_and_black_lines( for i, _ in enumerate(colors): x_hex_pt = x_hex_pts[i] y_hex_pt = y_hex_pts[i] + print(bond_fractions[i]) bond_fraction = bond_fractions[i] x_color_pt, y_color_pt = get_norm_positions( x_hex_pt, y_hex_pt, center_pt, bond_fraction diff --git a/core/system/single.py b/core/system/single.py new file mode 100644 index 0000000..2f1af9e --- /dev/null +++ b/core/system/single.py @@ -0,0 +1,183 @@ +import numpy as np +import os +from core.util import formula_parser +import matplotlib.pyplot as plt +from core.system import structure_util +from core.system import hexagon +from core.system.figure_util import parse_bond_fractions_formulas + + +def draw_hexagon_for_individual_figure( + bond_fractions_data, output_dir, is_CN_used +): + + if is_CN_used: + individuals_dir = os.path.join(output_dir, "individuals_CN") + os.makedirs(individuals_dir, exist_ok=True) + else: + individuals_dir = os.path.join(output_dir, "individuals") + os.makedirs(individuals_dir, exist_ok=True) + + hexagon_image_files = [] + center_pt = (0, 0) + + # Individual hexagon (modified) + radius = 1 + radius_padding = 0.3 + bond_label_font_size = 16 + outer_line_width = 2 + color_line_width = 6 + inner_line_width = 1 + core_dot_radius = 55 + + # Formula/structure label + label_offset = 0.5 + formula_font_size = 15 + formula_offset = -2.5 + + for structure, data in bond_fractions_data.items(): + bond_fractions, bnod_fractions_CN, bond_pairs, formulas = ( + parse_bond_fractions_formulas(data) + ) + + structure = formula_parser.get_subscripted_string(structure) + formula = formula_parser.get_subscripted_string(formulas[0]) + + fig, ax = plt.subplots(figsize=(3, 3.5), dpi=300) + plt.subplots_adjust(top=1.1) + + if is_CN_used: + + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bnod_fractions_CN, + radius=radius, + hex_inner_color="#D3D3D3", + hex_outer_color="black", + hex_inner_line_width=inner_line_width, + hex_outer_line_width=outer_line_width, + color_line_width=color_line_width, + is_for_individual_hexagon=True, + ) + else: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + radius=radius, + hex_inner_color="#D3D3D3", + hex_outer_color="black", + hex_inner_line_width=inner_line_width, + hex_outer_line_width=outer_line_width, + color_line_width=color_line_width, + is_for_individual_hexagon=True, + ) + # Add a black dot in the middle + plt.scatter(0, 0, color="black", s=core_dot_radius, zorder=5) + + # Add formula/structure names + plt.text( + center_pt[0], + center_pt[1] + formula_offset, + f"Formula: {formula}\nStructure: {structure}", + fontsize=formula_font_size, + ha="center", + ) + + label_radius = radius + label_offset + + # Get the points for label positioning using the increased radius + x_label_pts, y_label_pts = hexagon.get_hexagon_points( + center_pt, label_radius + ) + + # Find minimum and maximum for both x and y from the hexagon points + x_min, x_max = min(x_label_pts), max(x_label_pts) + y_min, y_max = min(y_label_pts), max(y_label_pts) + + ax.set_xlim(x_min - radius_padding, x_max + radius_padding) + ax.set_ylim(y_min - radius_padding, y_max + radius_padding) + + for i, (x, y, label) in enumerate( + zip(x_label_pts, y_label_pts, bond_pairs) + ): + plt.text( + x, + y, + label, + fontsize=bond_label_font_size, # Adjust fontsize as needed + ha="center", # Horizontal alignment + va="center", # Vertical alignment + ) + + ax.set_aspect("equal", adjustable="box") + ax.axis("off") + + # Saving each hexagon to a file + hexagon_filename = f"{formulas[0]}.png" + hexagon_filepath = os.path.join(individuals_dir, hexagon_filename) + fig.savefig(hexagon_filepath, dpi=300) + plt.close(fig) + hexagon_image_files.append(hexagon_filepath) + + """ + Save composite figures files + """ + # Constants for the layout + max_images_per_figure = 12 + rows_per_figure = 4 + cols_per_figure = 3 + + # Calculate the number of figures needed + num_figures = int( + np.ceil(len(hexagon_image_files) / max_images_per_figure) + ) + + for fig_idx in range(num_figures): + # Calculate the range of images for this figure + start_idx = fig_idx * max_images_per_figure + end_idx = min( + (fig_idx + 1) * max_images_per_figure, + len(hexagon_image_files), + ) + current_images = hexagon_image_files[start_idx:end_idx] + + # Create figure and axes + fig, axs = plt.subplots( + nrows=rows_per_figure, + ncols=cols_per_figure, + figsize=(5, 8), + ) + axs = axs.flatten() + + # Plot each image in the current set + for ax, hexagon_image in zip(axs, current_images): + img = plt.imread(hexagon_image) + ax.imshow(img) + ax.axis("off") + + # Remove unused axes + for ax in axs[len(current_images) :]: + ax.remove() + + # Adjust layout + plt.subplots_adjust( + left=0.1, + right=0.9, + top=0.85, + bottom=0.15, + wspace=0.2, + hspace=0.0, + ) + + # Save this figure + if is_CN_used: + composite_filepath = os.path.join( + output_dir, f"composite_{fig_idx+1}_CN.png" + ) + else: + composite_filepath = os.path.join( + output_dir, f"composite_{fig_idx+1}.png" + ) + fig.savefig(composite_filepath, dpi=300) + plt.close(fig) + print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") diff --git a/core/system/system_handler.py b/core/system/structure_handler.py similarity index 58% rename from core/system/system_handler.py rename to core/system/structure_handler.py index 8d81de1..7546e41 100644 --- a/core/system/system_handler.py +++ b/core/system/structure_handler.py @@ -1,4 +1,4 @@ -from core.system import system_util +from core.system import structure_util from core.util import prompt @@ -7,27 +7,27 @@ def get_structure_dict( possible_bond_pairs, updated_json_file_path, ): - structure_dict = system_util.init_structure_dict( + structure_dict = structure_util.init_structure_dict( unique_structure_types, possible_bond_pairs ) # Add files and formulas - structure_dict = system_util.add_files_and_formula( + structure_dict = structure_util.add_files_and_formula( structure_dict, updated_json_file_path ) # Add bond lenghts and bond statistics - structure_dict = system_util.add_bond_lenghts_and_statistics( + structure_dict = structure_util.add_bond_lenghts_and_statistics( structure_dict, updated_json_file_path ) # Add unique bond counts - structure_dict = system_util.add_unique_bond_count_per_bond_type( + structure_dict = structure_util.add_unique_bond_count_per_bond_type( structure_dict ) # Add bond fractions - structure_dict = system_util.add_bond_fractions_per_structure( + structure_dict = structure_util.add_bond_fractions_per_structure( structure_dict ) diff --git a/core/system/system_util.py b/core/system/structure_util.py similarity index 57% rename from core/system/system_util.py rename to core/system/structure_util.py index 90acc6d..34a9724 100644 --- a/core/system/system_util.py +++ b/core/system/structure_util.py @@ -4,12 +4,7 @@ import pandas as pd import click from core.util import prompt, formula_parser, string_parser -from core.system import system_util - - -def write_json_data(file_path, data): - with open(file_path, "w") as file: - json.dump(data, file, indent=4) +from core.system import structure_util def read_json_data(file_path): @@ -37,11 +32,11 @@ def init_structure_data(pairs): } -def init_structure_dict(unique_structure_types, all_pairs_in_the_system): +def init_structure_dict(unique_structures, all_pairs_in_the_system): print("All pairs in the system:", all_pairs_in_the_system) structure_dict = { structure: init_structure_data(all_pairs_in_the_system) - for structure in unique_structure_types + for structure in unique_structures } return structure_dict @@ -58,24 +53,24 @@ def add_files_and_formula( for pair, datasets in json_data.items(): for dataset_id, records in datasets.items(): for record in records: - structure_type = record["structure_type"] - formula = record[ - "formula" - ] # Extract the formula from the record - - # Check if this structure_type exists in the structure_dict - if structure_type in structure_dict: - if ( - dataset_id - not in structure_dict[structure_type]["files"] - ): - structure_dict[structure_type]["files"].append( - dataset_id - ) - structure_dict[structure_type]["file_count"] += 1 - structure_dict[structure_type]["formulas"].append( - formula - ) # Also append the formula + structure = record["structure"] + formula = record["formula"] + tag = record["tag"] + + # Check if this structure exists in the structure_dict + if structure in structure_dict: + if dataset_id not in structure_dict[structure]["files"]: + structure_dict[structure]["files"].append(dataset_id) + structure_dict[structure]["file_count"] += 1 + + if tag is not "": + structure_dict[structure]["formulas"].append( + formula + "_" + tag + ) + else: + structure_dict[structure]["formulas"].append( + formula + ) return structure_dict @@ -85,14 +80,12 @@ def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): for pair, datasets in json_data.items(): for dataset_id, records in datasets.items(): for record in records: - structure_type = record["structure_type"] + structure = record["structure"] bond_type = pair bond_length = float(record["dist"]) # Update the bond_data for the bond type - bond_data = structure_dict[structure_type]["bond_data"][ - bond_type - ] + bond_data = structure_dict[structure]["bond_data"][bond_type] bond_data["bond_lengths"].append(bond_length) bond_data["total_bond_count"] += 1 @@ -117,7 +110,7 @@ def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): def add_unique_bond_count_per_bond_type(structure_dict): """ - Adds a unique bond count for each bond type within each structure + Add a unique bond count for each bond type within each structure in the structure_dict. The unique bond count is calculated by dividing the bond count of each type by the number of files in the structure. """ @@ -168,39 +161,9 @@ def add_bond_fractions_per_structure(structure_dict): return structure_dict -def extract_info_per_structure(structure_dict, structure_key): - """ - Extracts formula, bond type labels, and bond fractions - for a given structure. - """ - info = structure_dict[structure_key] - formulas = info.get( - "formulas", ["N/A"] - ) # Default to ["N/A"] if no formulas are found - - bond_labels = info["bond_fractions"].keys() - bond_fractions = [info["bond_fractions"][bond] for bond in bond_labels] - - return (formulas, bond_labels, bond_fractions) - - -def parse_unique_formulas_from_structure_dict( - structure_dict, unique_structure_types -): - formula_set = set() - for _, structure in enumerate(unique_structure_types): - result = system_util.extract_info_per_structure( - structure_dict, structure - ) - formulas, _, _ = result - for formula in formulas: - formula_set.add(formula) - return formula_set - - def extract_bond_info_per_formula(formula, structure_dict): """ - Parses the structure and bond fractions for each formula across all + Parse the structure and bond fractions for each formula across all occurrences in the dictionary. """ @@ -224,85 +187,19 @@ def extract_bond_info_per_formula(formula, structure_dict): structures_found.append(structure_key) # Check if any structure was found containing the formula + bond_labels = structure_info["bond_fractions"].keys() if structures_found: - return bond_fractions, structures_found + return bond_fractions, structures_found, bond_labels -def get_all_unique_formulas(updated_json_file_path): - json_data = read_json_data(updated_json_file_path) - unique_formulas = set() # Use a set to store unique formulas - - # Iterate over the outer dictionary - for bond_pair, entries in json_data.items(): - # Iterate over each ID in the bond pair - - for entry_list in entries.values(): - # Iterate over the list of dictionaries under each ID - for entry in entry_list: - formula = entry["formula"] - unique_formulas.add(formula) # Add formula to the set - - return list(unique_formulas) # Convert the set back to a list if necessary - - -def generate_bond_pairs(elements): - num_of_unique_elements = len(elements) - - if num_of_unique_elements == 3: - print("3 unique elements in the system.") - R, M, X = elements - bond_pairs = [ - (R, R), - (R, M), - (M, M), - (M, X), - (X, X), - (R, X), - ] - return bond_pairs - - elif num_of_unique_elements == 2: - print("2 unique elements in the system") - R, M = elements - bond_pairs = [(R, R), (R, M), (M, M)] - return bond_pairs - else: - print( - f"Not valid. {num_of_unique_elements} unique elements founds." - " There should be either 2 or 3 unique elements in the folder." - ) - return - - -def generate_unique_pairs_from_formulas( - updated_json_file_path, -): - # Get unique formulas - unique_formulas = get_all_unique_formulas(updated_json_file_path) - - # Get unique elements - unique_elements = formula_parser.get_unique_elements_from_formulas( - unique_formulas - ) - - # Sort unique elements by Mendeeleve - sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) - possible_bond_pairs = generate_bond_pairs(sorted_unique_elements) - return possible_bond_pairs - - -def get_is_single_binary(json_file_path): - unique_formulas = get_all_unique_formulas(json_file_path) +def get_is_single_binary(unique_formulas): return ( len(formula_parser.get_unique_elements_from_formulas(unique_formulas)) == 2 ) -def get_is_double_binary(json_file_path): - # Retrieve all unique formulas from the JSON file. - unique_formulas = get_all_unique_formulas(json_file_path) - +def get_is_double_binary(unique_formulas): # Check if all formulas are binary compounds. is_all_binary = all( formula_parser.get_num_element(formula) == 2 @@ -318,19 +215,15 @@ def get_is_double_binary(json_file_path): return is_all_binary and unique_elements_count == 3 -def get_is_ternary(json_file_path): - unique_formulas = get_all_unique_formulas(json_file_path) +def get_is_ternary(unique_formulas): return all( formula_parser.get_num_element(formula) == 3 for formula in unique_formulas ) -def get_is_binary_ternary_combined(json_file_path): - unique_formulas_with_tags = get_all_unique_formulas(json_file_path) - clean_formulas = [ - formula.split("_")[0] for formula in unique_formulas_with_tags - ] +def get_is_binary_ternary_combined(unique_formulas): + clean_formulas = [formula.split("_")[0] for formula in unique_formulas] element_counts = [ formula_parser.get_num_element(formula) for formula in clean_formulas diff --git a/core/system/system_figure.py b/core/system/system_figure.py deleted file mode 100644 index d733c7f..0000000 --- a/core/system/system_figure.py +++ /dev/null @@ -1,464 +0,0 @@ -import numpy as np -import os -from core.util import formula_parser, prompt -import matplotlib.pyplot as plt -from core.system import system_util -from core.system.figure import ( - hexagon, - ternary, - binary, -) - - -def shift_points_xy(point, x_shift, y_shift=0): - # Shift a point along the x-axis and y-axis - return np.array([point[0] + x_shift, point[1] + y_shift]) - - -def draw_ternary_figure( - structure_dict, - unique_formulas, - output_dir, -): - # Config for hexagon - center_dot_radius = 8 - formula_offset = -0.07 - formula_font_size = 9 - - # Grid - grid_alpha = 0.2 - grid_line_width = 0.5 - - # Trinagle frame - v0, v1, v2 = ternary.generate_traingle_vertex_points() - ternary.draw_ternary_frame(v0, v1, v2) - ternary.draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas) - ternary.draw_filled_edges(v0, v1, v2) - ternary.draw_triangular_grid( - v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 - ) - legend_center_point = (0, 0.8) - legend_bond_label_font_size = 10 - - # Add legend - legend_radius = 0.06 - - ( - R, - M, - X, - ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) - bond_pair_labels = formula_parser.generate_ordered_bond_labels_from_RMX( - R, M, X - ) - - """ - Draw legend - """ - hexagon.draw_single_hexagon_and_lines_per_center_point( - legend_center_point, - [1.0, 1.0, 1.0, 1.0, 1.0, 1.0], - radius=legend_radius, - hex_inner_color="#D3D3D3", - hex_outer_color="black", - hex_inner_line_width=0.5, - hex_outer_line_width=0.5, - color_line_width=3, - is_for_individual_hexagon=False, - ) - plt.scatter( - legend_center_point[0], - legend_center_point[1], - color="black", - s=14, - zorder=5, - ) - - # Add legend labels - label_offset = 0.05 - - # Get the points for label positioning using the increased radius - x_label_pts, y_label_pts = hexagon.get_hexagon_points( - legend_center_point, legend_radius + label_offset - ) - for i, (x, y, label) in enumerate( - zip(x_label_pts, y_label_pts, bond_pair_labels) - ): - plt.text( - x, - y, - label, - fontsize=legend_bond_label_font_size, - ha="center", # Horizontal alignment - va="center", # Vertical alignment - ) - - """ - Draw legend description - """ - legend_y_offset = 0.2 - plt.text( - legend_center_point[0], - legend_center_point[1] - legend_y_offset, - "Bar length\nrepresents bond fraction", - horizontalalignment="center", - fontsize=8, - ) - - """ - Draw each hexagon point on the traingle. - """ - # Get orderd R, M, X to find the position of binary compounds - ( - R_element, - M_element, - X_element, - ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) - - # Get all unique formulas - for formula in unique_formulas: - ( - bond_fractions_per_formula, - structures, - ) = system_util.extract_bond_info_per_formula(formula, structure_dict) - - for i, structure in enumerate(structures): - formula_formatted = formula_parser.get_subscripted_formula(formula) - - parsed_normalized_formula = formula_parser.get_parsed_norm_formula( - formula - ) - - num_of_elements = formula_parser.get_num_element(formula) - - center_pt = None - - if num_of_elements == 3: - R_norm_index = parsed_normalized_formula[0][1] - M_norm_index = parsed_normalized_formula[1][1] - R_label = parsed_normalized_formula[0][0] - M_label = parsed_normalized_formula[1][0] - X_label = parsed_normalized_formula[2][0] - labels = [R_label, M_label, X_label] - - center_pt = ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - float(R_norm_index), - float(M_norm_index), - ) - - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - ) - # Add vertex label using ternary formula - ternary.add_vertex_labels(v0, v1, v2, labels) - - # For binary - if num_of_elements == 2: - # 6 cases, - """ - RM(AB) are RM - RX(AC) - """ - - tag = formula_parser.extract_tag(formula) - # Now, if the formula contains any of the tags, then we alter - - A_norm_index = float(parsed_normalized_formula[0][1]) - B_norm_index = float(parsed_normalized_formula[1][1]) - A_label = parsed_normalized_formula[0][0] - B_label = parsed_normalized_formula[1][0] - labels = [A_label, B_label] - - if A_label == R_element and B_label == M_element: - # ErCo - center_pt = ( - ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - B_norm_index, - ) - ) - if tag == "hex": - center_pt = center_pt - elif tag == "lt": - center_pt = shift_points_xy(center_pt, 0.0, -0.1) - elif tag == "ht": - center_pt = shift_points_xy(center_pt, 0.0, -0.2) - elif tag is not None: - center_pt = shift_points_xy(center_pt, 0.0, -0.1) - - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - ) - if A_label == R_element and B_label == X_element: - center_pt = ( - ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - 0.0, - ) - ) - if tag == "hex": - center_pt = center_pt - elif tag == "lt": - center_pt = shift_points_xy(center_pt, -0.1, 0.0) - elif tag == "ht": - center_pt = shift_points_xy(center_pt, -0.2, 0.0) - elif tag is not None: - center_pt = shift_points_xy(center_pt, -0.1, 0.0) - - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - ) - if A_label == M_element and B_label == X_element: - # CoIn2 - center_pt = ( - ternary.get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - 0, - (1 - B_norm_index), - ) - ) - if tag == "hex": - center_pt = center_pt - elif tag == "lt": - center_pt = shift_points_xy(center_pt, 0.1, 0.0) - elif tag == "ht": - center_pt = shift_points_xy(center_pt, 0.2, 0.0) - elif tag is not None: - center_pt = shift_points_xy(center_pt, 0.1, 0.0) - - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions_per_formula[i], - ) - # Write one of the chemical formulas - plt.text( - center_pt[0], - center_pt[1] + formula_offset, - f"{formula_formatted}", - fontsize=formula_font_size, - ha="center", - ) - - # Add the "center dot" in each hexagon - plt.scatter( - center_pt[0], - center_pt[1], - color="black", - s=center_dot_radius, - zorder=6, - ) - - output_filepath = os.path.join(output_dir, "ternary.png") - plt.axis("off") - plt.savefig(output_filepath, dpi=300) - plt.close() - - -def draw_hexagon_for_individual_figure( - structure_dict, - unique_structure_types, - output_dir, -): - hexagon_image_files = [] - center_pt = (0, 0) - - # Individual hexagon (modified) - radius = 1 - radius_padding = 0.3 - bond_label_font_size = 16 - outer_line_width = 2 - color_line_width = 6 - inner_line_width = 1 - core_dot_radius = 55 - - # Formula/structure label - label_offset = 0.5 - formula_font_size = 15 - formula_offset = -2.5 - - individuals_dir = os.path.join(output_dir, "individuals") - os.makedirs( - individuals_dir, exist_ok=True - ) # Create the directory if it doesn't exist - - for _, structure in enumerate(unique_structure_types): - result = system_util.extract_info_per_structure( - structure_dict, structure - ) - formulas, bond_labels, bond_fractions = result - formula = formula_parser.get_subscripted_formula(formulas[0]) - structure = formula_parser.get_subscripted_formula(structure) - - fig, ax = plt.subplots(figsize=(3, 3.5), dpi=300) - plt.subplots_adjust(top=1.1) - - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions, - radius=radius, - hex_inner_color="#D3D3D3", - hex_outer_color="black", - hex_inner_line_width=inner_line_width, - hex_outer_line_width=outer_line_width, - color_line_width=color_line_width, - is_for_individual_hexagon=True, - ) - - plt.scatter(0, 0, color="black", s=core_dot_radius, zorder=5) - - # Add formula/structure names - plt.text( - center_pt[0], - center_pt[1] + formula_offset, - f"Formula: {formula}\nStructure: {structure}", - fontsize=formula_font_size, - ha="center", - ) - - label_radius = radius + label_offset - - # Get the points for label positioning using the increased radius - x_label_pts, y_label_pts = hexagon.get_hexagon_points( - center_pt, label_radius - ) - - # Find minimum and maximum for both x and y from the hexagon points - x_min, x_max = min(x_label_pts), max(x_label_pts) - y_min, y_max = min(y_label_pts), max(y_label_pts) - - ax.set_xlim(x_min - radius_padding, x_max + radius_padding) - ax.set_ylim(y_min - radius_padding, y_max + radius_padding) - - for i, (x, y, label) in enumerate( - zip(x_label_pts, y_label_pts, bond_labels) - ): - plt.text( - x, - y, - label, - fontsize=bond_label_font_size, # Adjust fontsize as needed - ha="center", # Horizontal alignment - va="center", # Vertical alignment - ) - - ax.set_aspect("equal", adjustable="box") - ax.axis("off") - - # Saving each hexagon to a file - hexagon_filename = f"{formulas[0]}.png" - hexagon_filepath = os.path.join(individuals_dir, hexagon_filename) - fig.savefig(hexagon_filepath, dpi=300) - plt.close(fig) - hexagon_image_files.append(hexagon_filepath) - - """ - Save composite figures files - """ - # Constants for the layout - max_images_per_figure = 12 - rows_per_figure = 4 - cols_per_figure = 3 - - # Calculate the number of figures needed - num_figures = int( - np.ceil(len(hexagon_image_files) / max_images_per_figure) - ) - - for fig_idx in range(num_figures): - # Calculate the range of images for this figure - start_idx = fig_idx * max_images_per_figure - end_idx = min( - (fig_idx + 1) * max_images_per_figure, - len(hexagon_image_files), - ) - current_images = hexagon_image_files[start_idx:end_idx] - - # Create figure and axes - fig, axs = plt.subplots( - nrows=rows_per_figure, - ncols=cols_per_figure, - figsize=(5, 8), - ) - axs = axs.flatten() - - # Plot each image in the current set - for ax, hexagon_image in zip(axs, current_images): - img = plt.imread(hexagon_image) - ax.imshow(img) - ax.axis("off") - - # Remove unused axes - for ax in axs[len(current_images) :]: - ax.remove() - - # Adjust layout - plt.subplots_adjust( - left=0.1, - right=0.9, - top=0.85, - bottom=0.15, - wspace=0.2, - hspace=0.0, - ) - - # Save this figure - composite_filepath = os.path.join( - output_dir, f"composite_{fig_idx+1}.png" - ) - fig.savefig(composite_filepath, dpi=300) - plt.close(fig) - print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") - - -def draw_binary_figure( - formulas, - structure_dict, - possible_bond_pairs, - output_dir, - is_single_binary, -): - # Handle binaries with various bond types - for bond_pair in possible_bond_pairs: - bond_pair_set = set(bond_pair) - counter = 0 - for formula in formulas: - # Parse the formula and check whether it is in the bond_pair - parsed_elements = set(formula_parser.get_unique_elements(formula)) - if parsed_elements == bond_pair_set: - ( - bond_fractions_per_formula, - structures, - ) = system_util.extract_bond_info_per_formula( - formula, structure_dict - ) - - binary.draw_horizontal_lines_with_multiple_marks( - formula, - bond_fractions_per_formula, - structures, - is_single_binary, - ) - counter += 1 - - # Save the figure for each bond pair - if counter != 0: - output_filename = ( - "binnary_" + bond_pair[0] + "-" + bond_pair[1] + ".png" - ) - output_filepath = os.path.join(output_dir, output_filename) - plt.savefig(output_filepath, dpi=300) - plt.close() diff --git a/core/system/figure/ternary.py b/core/system/ternary.py similarity index 51% rename from core/system/figure/ternary.py rename to core/system/ternary.py index 34a642d..e3aeade 100644 --- a/core/system/figure/ternary.py +++ b/core/system/ternary.py @@ -1,7 +1,10 @@ import numpy as np import matplotlib.pyplot as plt -from core.system import system_util, system_figure +from core.system import ternary_handler, hexagon from core.util import string_parser, formula_parser +from core.system.figure_util import ( + shift_points_xy, +) def get_point_in_triangle_from_ternary_index( @@ -21,6 +24,9 @@ def get_point_in_triangle_from_ternary_index( def generate_traingle_vertex_points(): + """ + Generate 3 x,y positions of traingle vertices + """ v0 = np.array([0, 0]) v1 = np.array([1, 0]) v2 = np.array([0.5, np.sqrt(3) / 2]) @@ -49,7 +55,7 @@ def draw_ternary_frame(v0, v1, v2): plt.gca().set_aspect("equal", adjustable="box") -def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): +def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): """ Draw extra edges on the traingle with tags found on binary compounds """ @@ -59,16 +65,16 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): unique_formulas ) ( - R_element, - M_element, - X_element, - ) = formula_parser.get_RMX_sorted_formula_from_formulas(unique_formulas) + R, + M, + X, + ) = RMX tags_count = formula_parser.count_formula_with_tags_in_ternary( formula_tag_tuples, - R_element, - M_element, - X_element, + R, + M, + X, ) # Draw edges of the traingle # The following is the not refactored logic at the moment for flexibility @@ -95,10 +101,10 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): x_shift = shift_amount elif key == "RX": x_shift = -shift_amount - new_p1 = system_figure.shift_points_xy( + new_p1 = ternary_handler.shift_points_xy( start_vertex, x_shift, y_shift ) - new_p2 = system_figure.shift_points_xy( + new_p2 = ternary_handler.shift_points_xy( end_vertex, x_shift, y_shift ) plt.plot( @@ -119,10 +125,10 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): x_shift = shift_amount elif key == "RX": x_shift = -shift_amount - new_p1 = system_figure.shift_points_xy( + new_p1 = ternary_handler.shift_points_xy( start_vertex, x_shift, y_shift ) - new_p2 = system_figure.shift_points_xy( + new_p2 = ternary_handler.shift_points_xy( end_vertex, x_shift, y_shift ) plt.plot( @@ -143,10 +149,10 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): x_shift = shift_amount elif key == "RX": x_shift = -shift_amount - new_p1 = system_figure.shift_points_xy( + new_p1 = ternary_handler.shift_points_xy( start_vertex, x_shift, y_shift ) - new_p2 = system_figure.shift_points_xy( + new_p2 = ternary_handler.shift_points_xy( end_vertex, x_shift, y_shift ) plt.plot( @@ -158,12 +164,12 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas): ) -def add_vertex_labels(v0, v1, v2, labels): +def add_vertex_labels(v0, v1, v2, RMX): # Labeling the vertices plt.text( v0[0] - 0.02, v0[1] - 0.02, - labels[0], + RMX[0], fontsize=14, ha="right", va="top", @@ -171,7 +177,7 @@ def add_vertex_labels(v0, v1, v2, labels): plt.text( v1[0] + 0.02, v1[1] - 0.02, - labels[1], + RMX[1], fontsize=14, ha="left", va="top", @@ -179,7 +185,7 @@ def add_vertex_labels(v0, v1, v2, labels): plt.text( v2[0], v2[1] + 0.02, - labels[2], + RMX[2], fontsize=14, ha="center", va="bottom", @@ -276,3 +282,218 @@ def draw_triangular_grid(v0, v1, v2, alpha, line_width, n_lines=10): alpha=alpha, lw=line_width, ) + + +def draw_legend(bond_pairs_ordered, x_position): + legend_center_point = (0 + x_position, 0.8) + legend_bond_label_font_size = 10 + legend_radius = 0.06 + + hexagon.draw_single_hexagon_and_lines_per_center_point( + legend_center_point, + [1.0, 1.0, 1.0, 1.0, 1.0, 1.0], + radius=legend_radius, + hex_inner_color="#D3D3D3", + hex_outer_color="black", + hex_inner_line_width=0.5, + hex_outer_line_width=0.5, + color_line_width=3, + is_for_individual_hexagon=False, + ) + plt.scatter( + legend_center_point[0], + legend_center_point[1], + color="black", + s=14, + zorder=5, + ) + # Add legend labels + label_offset = 0.05 + + # Get the points for label positioning using the increased radius + x_label_pts, y_label_pts = hexagon.get_hexagon_points( + legend_center_point, legend_radius + label_offset + ) + for i, (x, y, label) in enumerate( + zip(x_label_pts, y_label_pts, bond_pairs_ordered) + ): + plt.text( + x, + y, + label, + fontsize=legend_bond_label_font_size, + ha="center", # Horizontal alignment + va="center", # Vertical alignment + ) + + # Add legend description + legend_y_offset = 0.2 + plt.text( + legend_center_point[0], + legend_center_point[1] - legend_y_offset, + "Bar length\nrepresents bond fraction", + horizontalalignment="center", + fontsize=8, + ) + + +def draw_center_dot_formula(center_pt, formula): + # Config for hexagon + center_dot_radius = 8 + formula_offset = -0.07 + formula_font_size = 9 + formula_formatted = formula_parser.get_subscripted_string(formula) + + plt.text( + center_pt[0], + center_pt[1] + formula_offset, + f"{formula_formatted}", + fontsize=formula_font_size, + ha="center", + ) + + # Add the "center dot" in each hexagon + plt.scatter( + center_pt[0], + center_pt[1], + color="black", + s=center_dot_radius, + zorder=6, + ) + + +def draw_hexagon_for_ternary_formula( + vertices, + parsed_normalized_formula, + bond_fractions, + bnod_fractions_CN, + is_CN_used, +): + R_norm_index = parsed_normalized_formula[0][1] + M_norm_index = parsed_normalized_formula[1][1] + v0, v1, v2 = vertices + + center_pt = get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + float(R_norm_index), + float(M_norm_index), + ) + + if is_CN_used: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bnod_fractions_CN, + ) + else: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + ) + return center_pt + + +def draw_hexagon_for_binary_formula( + vertices, + parsed_normalized_formula, + bond_fractions, + bnod_fractions_CN, + RMX, + tag, + is_CN_used, +): + center_pt = None + R, M, X = RMX + A_norm_index = float(parsed_normalized_formula[0][1]) + B_norm_index = float(parsed_normalized_formula[1][1]) + A_label = parsed_normalized_formula[0][0] + B_label = parsed_normalized_formula[1][0] + v0, v1, v2 = vertices + + if A_label == R and B_label == M: + # ErCo + center_pt = get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + A_norm_index, + B_norm_index, + ) + if tag == "hex": + center_pt = center_pt + elif tag == "lt": + center_pt = shift_points_xy(center_pt, 0.0, -0.1) + elif tag == "ht": + center_pt = shift_points_xy(center_pt, 0.0, -0.2) + elif tag is not None: + center_pt = shift_points_xy(center_pt, 0.0, -0.1) + + if is_CN_used: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bnod_fractions_CN, + ) + else: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + ) + + if A_label == R and B_label == X: + center_pt = get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + A_norm_index, + 0.0, + ) + if tag == "hex": + center_pt = center_pt + elif tag == "lt": + center_pt = shift_points_xy(center_pt, -0.1, 0.0) + elif tag == "ht": + center_pt = shift_points_xy(center_pt, -0.2, 0.0) + elif tag is not None: + center_pt = shift_points_xy(center_pt, -0.1, 0.0) + + if is_CN_used: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bnod_fractions_CN, + ) + else: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + ) + + if A_label == M and B_label == X: + # CoIn2 + center_pt = get_point_in_triangle_from_ternary_index( + v0, + v1, + v2, + 0, + (1 - B_norm_index), + ) + if tag == "hex": + center_pt = center_pt + elif tag == "lt": + center_pt = shift_points_xy(center_pt, 0.1, 0.0) + elif tag == "ht": + center_pt = shift_points_xy(center_pt, 0.2, 0.0) + elif tag is not None: + center_pt = shift_points_xy(center_pt, 0.1, 0.0) + + if is_CN_used: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bnod_fractions_CN, + ) + else: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + ) + return center_pt diff --git a/core/system/ternary_handler.py b/core/system/ternary_handler.py new file mode 100644 index 0000000..7d80285 --- /dev/null +++ b/core/system/ternary_handler.py @@ -0,0 +1,92 @@ +import numpy as np +import os +from core.util import formula_parser, prompt +import matplotlib.pyplot as plt +from core.system import structure_util, ternary +from core.system import hexagon +from core.system.figure_util import ( + parse_bond_fractions_formulas, +) + + +def draw_ternary_figure( + bond_fraction_per_structure_data, + bond_pairs_ordered, + unique_formulas, + RMX, + output_dir, + is_CN_used, +): + + # Grid + grid_alpha = 0.2 + grid_line_width = 0.5 + + # Trinagle frame + vertices = ternary.generate_traingle_vertex_points() + v0, v1, v2 = vertices + ternary.draw_ternary_frame(v0, v1, v2) + ternary.draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX) + ternary.draw_filled_edges(v0, v1, v2) + ternary.draw_triangular_grid( + v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 + ) + + # Legend + ternary.draw_legend(bond_pairs_ordered, x_position=0.0) + + # Vertex label + # Add vertex label using ternary formula + ternary.add_vertex_labels(v0, v1, v2, RMX) + + """ + Draw each hexagon point on the traingle. + """ + # Get orderd R, M, X to find the position of binary compounds + ( + R, + M, + X, + ) = RMX + + # Get all unique formulas + for _, data in bond_fraction_per_structure_data.items(): + bond_fractions, bnod_fractions_CN, _, formulas = ( + parse_bond_fractions_formulas(data) + ) + formula = formulas[0] + parsed_normalized_formula = formula_parser.get_parsed_norm_formula( + formula + ) + + num_of_elements = formula_parser.get_num_element(formula) + + if num_of_elements == 3: + center_pt = ternary.draw_hexagon_for_ternary_formula( + vertices, + parsed_normalized_formula, + bond_fractions, + bnod_fractions_CN, + is_CN_used, + ) + + # For binary + if num_of_elements == 2: + tag = formula_parser.extract_tag(formula) + center_pt = ternary.draw_hexagon_for_binary_formula( + vertices, + parsed_normalized_formula, + bond_fractions, + bnod_fractions_CN, + RMX, + tag, + is_CN_used, + ) + + # Add formula and dot for each hexagon + ternary.draw_center_dot_formula(center_pt, formula) + + output_filepath = os.path.join(output_dir, "ternary.png") + plt.axis("off") + plt.savefig(output_filepath, dpi=300) + plt.close() diff --git a/core/util/bond.py b/core/util/bond.py new file mode 100644 index 0000000..5f81ffe --- /dev/null +++ b/core/util/bond.py @@ -0,0 +1,19 @@ +def get_ordered_bond_labels_from_RMX( + R_element, M_element, X_element +) -> list[str]: + return [ + f"{R_element}-{R_element}", # Self-pair for R + f"{R_element}-{M_element}", # R-M pair + f"{M_element}-{M_element}", # Self-pair for M + f"{M_element}-{X_element}", # M-X pair + f"{X_element}-{X_element}", # Self-pair for X + f"{R_element}-{X_element}", # R-X pair + ] + + +def get_ordered_bond_labels_from_AB(A_element, B_element) -> list[str]: + return [ + f"{A_element}-{A_element}", + f"{A_element}-{B_element}", + f"{B_element}-{B_element}", + ] diff --git a/core/util/folder.py b/core/util/folder.py index ed43f97..74bf282 100644 --- a/core/util/folder.py +++ b/core/util/folder.py @@ -1,18 +1,14 @@ import os -import glob +from os.path import join +from cifkit import CifEnsemble import click -from os.path import join, exists -from shutil import rmtree, move -from core.util import folder -def get_cif_dir_names(script_path): +def get_cif_dir_paths(script_path): """ Returns a list of directories containing .cif files. """ - print("Scirpt path should be called onced") - print(script_path) - dir_name_list = [ + dir_paths = [ d for d in os.listdir(script_path) if os.path.isdir(os.path.join(script_path, d)) @@ -22,13 +18,13 @@ def get_cif_dir_names(script_path): ) ] - if not dir_name_list: + if not dir_paths: print( "No directories found in the current path containing .cif files!" ) return [] # Return an empty list instead of None - return dir_name_list + return dir_paths def get_json_dir_names(script_path): @@ -82,186 +78,87 @@ def get_dir_list(ext, script_path): return matching_dir_names -def choose_binary_ternary_dir(script_path, ext=".cif"): +def get_dir_paths_with_two_or_three_unique_elements(script_path): """ - Allows the user to select a binary/ternary directory containing CIF files - with 2 or 3 unique elements. + Allow the user to select a binary/ternary directory containing CIF files + with 2 or 3 unique elements. Also include the list of these elements + and file count. """ - # Assuming get_binary_ternary_combined_cif_dir_list is fixed to return the list of directories - unique_element_count_per_dir = ( - folder.get_binary_ternary_combined_cif_dir_list(script_path) + # List all directories under the script path that contain .cif files, including nested folders + dir_paths = get_cif_dir_paths(script_path) + two_or_three_elements_dirs = {} + + for dir_path in dir_paths: + cif_ensemble = CifEnsemble(dir_path, add_nested_files=True) + unique_elements_count = len(cif_ensemble.unique_elements) + + if unique_elements_count == 2 or unique_elements_count == 3: + file_count = len( + cif_ensemble.cifs + ) # Assuming cif_ensemble.cifs returns a list of cif files + two_or_three_elements_dirs[dir_path] = { + "element_count": unique_elements_count, + "elements": cif_ensemble.unique_elements, + "file_count": file_count, + } + + return two_or_three_elements_dirs + + +def choose_binary_ternary_dir(script_path): + binary_ternary_dir_paths = get_dir_paths_with_two_or_three_unique_elements( + script_path ) # Check if there are directories available - if not unique_element_count_per_dir: + if not binary_ternary_dir_paths: print("No directories meet the criteria.") - return None + return + # Print available directories print( "\nAvailable folders containing 2 or 3 unique elements including .cif files" " in nested folders:" ) - for index, ( - folder_name, - unique_elements, - file_count, - ) in enumerate(unique_element_count_per_dir, start=1): + + dir_path_list = list(binary_ternary_dir_paths.keys()) + + for idx, dir_path in enumerate(dir_path_list, start=1): + dir_info = binary_ternary_dir_paths[dir_path] + element_count = dir_info["element_count"] + elements = ", ".join(dir_info["elements"]) + file_count = dir_info["file_count"] print( - f"{index}. {folder_name} - {unique_elements} elements, {file_count} files" + f"{idx}. {dir_path} - {element_count} elements ({elements}), {file_count} files" ) # Ask user to choose all or select specific folders - click.echo("\nWould you like to process each folder above sequentially?") + print("\nWould you like to process each folder above sequentially?") process_all = click.confirm("(Default: Y)", default=True) if not process_all: - # Interactive selection of directory if user does not want all directories + # Interactive selection of directory if user does not want all + # directories input_str = input("\nEnter folder numbers to select (e.g., '1 3 5'): ") - selected_dirs = [] - - # Process the input string - elements = input_str.split(" ") - for element in elements: - selected_dirs.append(int(element)) - - selected_dir_paths = [] - for choice in selected_dirs: - if 1 <= choice <= len(unique_element_count_per_dir): - selected_dir = unique_element_count_per_dir[choice - 1][0] - selected_dir_path = os.path.join(script_path, selected_dir) - selected_dir_paths.append(selected_dir_path) - print(f"Selected: {selected_dir}") - else: - print( - f"Invalid choice: {choice}. Please choose a number between" - "1 and {len(unique_element_count_per_dir)}." - ) - else: - # Automatically process all directories sequentially if the user accepts the default + selected_indices = [ + int(num) for num in input_str.split() if num.isdigit() + ] + selected_dir_paths = [ - os.path.join(script_path, dir_info[0]) - for dir_info in unique_element_count_per_dir + dir_path_list[ + i - 1 + ] # Access by index; user input is 1-based, list is 0-based + for i in selected_indices + if 1 <= i <= len(dir_path_list) ] for dir_path in selected_dir_paths: print(f"Selected for processing: {dir_path}") - - return selected_dir_paths - - -# Example usage (make sure to define `script_path` and import the necessary modules in your working environment) - - -def choose_dir(script_path, ext=".cif"): - """ - Allows the user to select a directory from the given path. - """ - dir_names = get_dir_list(ext, script_path) - - print("\nAvailable folders containing CIF files:") - for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = get_cif_file_count_from_directory(dir_name) - print(f"{idx}. {dir_name}, {num_of_cif_files} files") - while True: - try: - choice = int(input("\nEnter folder # having .cif files: ")) - if 1 <= choice <= len(dir_names): - return join(script_path, dir_names[choice - 1]) - else: - print(f"Please enter a number between 1 and {len(dir_names)}.") - except ValueError: - print("Invalid input. Please enter a number.") - - -def save_to_csv_directory(folder_info, df, base_filename): - """ - Saves the dataframe as a CSV inside a 'csv' sub-directory. - """ - # Create the sub-directory for CSVs if it doesn't exist - - csv_directory = join(folder_info, "csv") - if not os.path.exists(csv_directory): - os.mkdir(csv_directory) - - # Extract the name of the chosen folder - folder_name = os.path.basename(folder_info) - - # Set the name for the CSV file based on the chosen folder - csv_filename = f"{folder_name}_{base_filename}.csv" - - # Save the DataFrame to the desired location (within the 'csv' sub-directory) - df.to_csv(join(csv_directory, csv_filename), index=False) - - print(csv_filename, "saved") - - -def get_cif_file_count_from_directory(directory, ext="*.cif"): - """ - Counts .cif files in a given directory. - """ - return len( - glob.glob( - os.path.join(directory, "**", ext), - recursive=True, - ) - ) - - -def get_file_path_list(directory, ext="*.cif"): - """ - Lists all .cif files in the chosen folder and subfolders. - """ - # The recursive parameter allows searching through all subdirectories - return glob.glob(os.path.join(directory, "**", ext), recursive=True) - - -def remove_directories(directory_list): - """ - Removes all files in the given directories. - """ - for direcotry in directory_list: - if exists(direcotry): - rmtree(direcotry) - - -def move_files(to_directory, file_path_list): - """ - Moves files to another folder. - """ - for file_path in file_path_list: - move(file_path, to_directory) - - -def remove_file(file_path): - """ - Removes a single file. - """ - if exists(file_path): - os.remove(file_path) - - -def create_output_folder_for_neighbor( - dir_path, radius, is_coordination_num_used -): - """ - Creates an output folder for atomic for atomic environment info. - """ - output_folder_path = os.path.join(dir_path, "output") - - if not os.path.exists(output_folder_path): - os.makedirs(output_folder_path) - - nested_folder_name = None - # Define and create the nested folder based on the cutoff radius - if is_coordination_num_used: - nested_folder_name = "shortest_dist_CN" else: - nested_folder_name = f"shortest_dist_cutoff_{radius}" - - nested_folder_path = os.path.join(output_folder_path, nested_folder_name) - - if not os.path.exists(nested_folder_path): - os.makedirs(nested_folder_path) + # Automatically process all directories sequentially by default + selected_dir_paths = dir_path_list + for dir_path in selected_dir_paths: + print(f"Selected for processing: {dir_path}") - return nested_folder_path + return selected_dir_paths def create_folder_under_output_dir(dir_path, folder_name): @@ -283,56 +180,3 @@ def create_folder_under_output_dir(dir_path, folder_name): os.mkdir(nested_output_dir) return nested_output_dir - - -def get_binary_ternary_combined_cif_dir_list(script_path, ext=".cif"): - """ - Returns a list of tuples containing directory name, number of unique - elements, and file count - """ - # Use the script path to list folders that contain .cif files - dir_names = get_dir_list(ext, script_path) - unique_element_count_per_dir = [] - - for dir_name in dir_names: - cif_dir = os.path.join(script_path, dir_name) - file_count = get_cif_file_count_from_directory(cif_dir) - file_path_list = get_file_path_list(cif_dir, ext="*.cif") - atom_set = set() - - # Loop each cif file in the dir - for file_path in file_path_list: - ( - _, - _, - _, - _, - _, - unique_labels, - _, - ) = cif_parser_handler.get_cif_info(file_path) - - for label in unique_labels: - atom = cif_parser.get_atom_type(label) - atom_set.add(atom) - # Check if atom set size exceeds 3 - if len(atom_set) > 3: - break - - if len(atom_set) > 3: - break - - # Append only if atom set size is 2 or 3 - if len(atom_set) <= 3 and len(atom_set) > 1: - unique_element_count_per_dir.append( - (dir_name, len(atom_set), file_count) - ) - - return unique_element_count_per_dir - - -def check_whether_file_exists(file_path): - """ - Checks if a file exists at the specified path. - """ - return os.path.exists(file_path) diff --git a/core/util/formula_parser.py b/core/util/formula_parser.py index 7b4d648..68e9b10 100644 --- a/core/util/formula_parser.py +++ b/core/util/formula_parser.py @@ -1,4 +1,5 @@ import re +from cifkit.data.mendeleev import get_mendeleev_numbers def get_normalized_formula(formula): @@ -84,7 +85,17 @@ def get_unique_elements_from_formulas(formulas: list[str]): return unique_elements -def get_subscripted_formula(formula): +def sort_by_mendeleev(elements): + mendeleev_numbers = get_mendeleev_numbers() + + sorted_element = sorted( + elements, key=lambda x: mendeleev_numbers.get(x, float("inf")) + ) + + return list(sorted_element) + + +def get_subscripted_string(formula): """ Returns a subscripted formula used for plotting. """ @@ -100,42 +111,44 @@ def get_mendeleev_sorted_formula(formula: str) -> list: parsed_formula = get_parsed_formula(formula) for element, _ in parsed_formula: unique_elements.add(element) - sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) + sorted_unique_elements = sort_by_mendeleev(unique_elements) return sorted_unique_elements -def get_RMX_sorted_formula_from_formulas(unique_formulas): +def get_RMX_from_elements(unique_elements: list[str]): """ Processe a set of chemical formulas, sorts the unique elements by Mendeleev numbers, and returns the sorted elements as R, M, and X. """ - # Parse unique elements from the given set of formulas - unique_elements = get_unique_elements_from_formulas(unique_formulas) - # Sort these elements by their Mendeleev numbers - sorted_unique_elements = sort.sort_by_mendeleev(unique_elements) + sorted_unique_elements = sort_by_mendeleev(unique_elements) # Ensure that there are at least three elements to unpack - if len(sorted_unique_elements) < 3: - raise ValueError("Not enough elements to form R, M, X.") + if len(sorted_unique_elements) != 3: + raise ValueError("The number of unique element is not 3") # Unpack the first three elements as R, M, X - R_element, M_element, X_element = sorted_unique_elements[:3] + R_element, M_element, X_element = sorted_unique_elements return R_element, M_element, X_element -def generate_ordered_bond_labels_from_RMX( - R_element, M_element, X_element -) -> list[str]: - return [ - f"{R_element}-{R_element}", # Self-pair for R - f"{R_element}-{M_element}", # R-M pair - f"{M_element}-{M_element}", # Self-pair for M - f"{M_element}-{X_element}", # M-X pair - f"{X_element}-{X_element}", # Self-pair for X - f"{R_element}-{X_element}", # R-X pair - ] +def get_AB_from_elements(unique_elements: list[str]): + """ + Processe a set of chemical formulas, sorts the unique elements by + Mendeleev numbers, and returns the sorted elements as R, M, and X. + """ + # Sort these elements by their Mendeleev numbers + sorted_unique_elements = sort_by_mendeleev(unique_elements) + + # Ensure that there are at least three elements to unpack + if len(sorted_unique_elements) != 2: + raise ValueError("The number of unique element is not 3") + + # Unpack the first three elements as R, M, X + A_element, B_element = sorted_unique_elements + + return A_element, B_element def count_formula_with_tags_in_ternary(formula_tag_tuples, R, M, X): diff --git a/core/util/prompt.py b/core/util/prompt.py index 4285689..6b5ce46 100644 --- a/core/util/prompt.py +++ b/core/util/prompt.py @@ -1,9 +1,8 @@ import textwrap import click -import logging from click import style, echo -from core.util import folder import json +from cifkit.utils.folder import get_file_count def prompt_site_analysis_intro(): @@ -60,7 +59,7 @@ def get_folder_indices(dir_names_with_cif): def get_user_input_folder_processing(dir_names, file_type): click.echo(f"\nFolders with {file_type} files:") for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = folder.get_cif_file_count_from_directory(dir_name) + num_of_cif_files = get_file_count(dir_name) click.echo(f"{idx}. {dir_name}, {num_of_cif_files} files") click.echo("\nWould you like to process each folder above sequentially?") @@ -84,11 +83,11 @@ def get_user_input_folder_processing(dir_names, file_type): return selected_dirs -def echo_folder_progress(idx, dir_name, num_selected_dirs, file_count=None): +def echo_folder_progress(idx, dir_name, dirs_total_count, file_count=None): echo("\n") echo("=" * 50) # Top line of '=' characters echo( - f"Processing {dir_name}, {file_count} files, ({idx} out of {num_selected_dirs})" + f"Processing {dir_name}, {file_count} files, ({idx} out of {dirs_total_count})" ) echo("=" * 50) # Bottom line of '=' characters diff --git a/main.py b/main.py index 0cb41d2..4e3ebd5 100644 --- a/main.py +++ b/main.py @@ -15,7 +15,7 @@ """ import os -from core.run import site, system, coordination +from core.run import coordination_analysis, site_analysis, system_analysis def main(): @@ -34,11 +34,11 @@ def main(): choice = input(f"Enter your choice (1-{len(options)}): ") if choice == "1": - site.run_site_analysis(script_path) + site_analysis.run_site_analysis(script_path) elif choice == "2": - system.run_system_analysis(script_path) + system_analysis.run_system_analysis(script_path) elif choice == "3": - coordination.run_coordination(script_path) + coordination_analysis.run_coordination(script_path) if __name__ == "__main__": diff --git a/tests/coordination/data/Er3Co2In4.cif b/tests/core/coordination/data/Er3Co2In4.cif similarity index 100% rename from tests/coordination/data/Er3Co2In4.cif rename to tests/core/coordination/data/Er3Co2In4.cif diff --git a/tests/coordination/data/URhIn.cif b/tests/core/coordination/data/URhIn.cif similarity index 100% rename from tests/coordination/data/URhIn.cif rename to tests/core/coordination/data/URhIn.cif diff --git a/tests/data/20240611_binary_2_unique_elements/1955204.cif b/tests/core/site/cifs/single_file_1955204/1955204.cif similarity index 100% rename from tests/data/20240611_binary_2_unique_elements/1955204.cif rename to tests/core/site/cifs/single_file_1955204/1955204.cif diff --git a/tests/core/site/test_site.py b/tests/core/site/test_site.py new file mode 100644 index 0000000..f0c3fdd --- /dev/null +++ b/tests/core/site/test_site.py @@ -0,0 +1,217 @@ +import pytest +from cifkit import CifEnsemble +from core.run.site_analysis import generate_save_site_data +import json +import os +import shutil + + +@pytest.mark.slow +def test_run_site_without_nested_files(): + generate_save_site_data(["tests/data/site_test"], add_nested_files=False) + output_directory = "tests/data/site_test/output" + with open( + os.path.join(output_directory, "site_test_element_pairs.json"), "r" + ) as file: + element_pairs = json.load(file) + assert element_pairs == { + "Co-Co": { + "250361": [ + { + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2", + } + ], + "1644636": [ + { + "dist": 2.49, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + "1644635": [ + { + "dist": 2.516, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + }, + "Er-Co": { + "250361": [ + { + "dist": 2.966, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2", + } + ], + "1644636": [ + { + "dist": 2.926, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + "1644635": [ + { + "dist": 2.949, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + }, + } + shutil.rmtree(output_directory) + + +@pytest.mark.slow +def test_run_site_with_nested_files(): + generate_save_site_data(["tests/data/site_test"], add_nested_files=True) + output_directory = "tests/data/site_test/output" + with open( + os.path.join(output_directory, "site_test_element_pairs.json"), "r" + ) as file: + element_pairs = json.load(file) + assert element_pairs == { + "Co-Co": { + "250361": [ + { + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2", + } + ], + "1644636": [ + { + "dist": 2.49, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + "1644635": [ + { + "dist": 2.516, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + }, + "Er-Co": { + "250361": [ + { + "dist": 2.966, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2", + } + ], + "1644636": [ + { + "dist": 2.926, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + "1644635": [ + { + "dist": 2.949, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2", + } + ], + }, + "Sm-Sm": { + "1120297": [ + { + "dist": 3.582, + "mixing": "full_occupancy", + "formula": "Sm", + "tag": "rt", + "structure": "Sm", + } + ] + }, + } + shutil.rmtree(output_directory) + + +@pytest.mark.slow +def test_single_file(): + generate_save_site_data( + ["tests/core/site/cifs/single_file_1955204"], add_nested_files=False + ) + """ + ('Co4', 'Co4') 2.274 (Good) + ('Co1', 'Co2') 2.46 (Good) + ('Co1', 'Co1') 2.404 (Good) + ('Co1', 'Co3') 2.404 (???) + ('Co2', 'Er1') 2.776 + ('Co2', 'Er2') 2.775 + """ + + """ + Co1 Co3 2.404 + Co2 Co3 2.46 + Co3 Co1 2.404 + Co4 Co4 2.274 + Er1 Co2 2.776 + Er2 Co2 2.775 + """ + + output_directory = "tests/core/site/cifs/single_file_1955204/output" + + with open( + os.path.join( + output_directory, "single_file_1955204_element_pairs.json" + ), + "r", + ) as file: + element_pairs = json.load(file) + assert element_pairs == { + "Co-Co": { + "1955204": [ + { + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17", + } + ] + }, + "Er-Co": { + "1955204": [ + { + "dist": 2.775, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17", + } + ] + }, + } diff --git a/tests/core/system/test_system.py b/tests/core/system/test_system.py new file mode 100644 index 0000000..449ca11 --- /dev/null +++ b/tests/core/system/test_system.py @@ -0,0 +1,35 @@ +import pytest +from cifkit import CifEnsemble +from core.run.system_analysis import conduct_system_analysis + + +@pytest.mark.slow +def test_conduct_system_analysis_nested(): + top_dir_path = "tests/data/system/excel" + cif_ensemble_with_nested = CifEnsemble(top_dir_path, True) + conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + assert False + + +@pytest.mark.slow +def test_conduct_system_analysis_binary(): + top_dir_path = "tests/data/system/20240611_binary_2_unique_elements" + cif_ensemble_with_nested = CifEnsemble(top_dir_path) + conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + assert False + + +@pytest.mark.slow +def test_conduct_system_analysis_ternary(): + top_dir_path = "tests/data/system/20240612_ternary_only" + cif_ensemble_with_nested = CifEnsemble(top_dir_path) + conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + assert False + + +@pytest.mark.now +def test_conduct_system_analysis_ternary(): + top_dir_path = "tests/data/system/20240611_ternary_binary_combined" + cif_ensemble_with_nested = CifEnsemble(top_dir_path) + conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + assert False diff --git a/tests/data/20240611_ternary_binary_combined/1300872_bi.cif b/tests/data/20240611_ternary_binary_combined/1300872_bi.cif deleted file mode 100644 index f273091..0000000 --- a/tests/data/20240611_ternary_binary_combined/1300872_bi.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1300872 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1300872 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1300872 -_database_code_PDF 04-007-3555 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1998 -_journal_volume 624 -_journal_page_first 244 -_journal_page_last 250 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8282 -_cell_length_b 6.8282 -_cell_length_c 7.0908 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.6 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.34548 0.34548 0.25519 1 - Co Co 4 f 0.15002 0.15002 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray faint' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Enraf-Nonius CAD4' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3500 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 25.29 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 16 -_refine_ls_number_reflns 397 -_refine_ls_R_factor_gt 0.0422 -_refine_ls_wR_factor_gt 0.0407 - -# End of data set 1300872 - diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif b/tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif deleted file mode 100644 index da307a7..0000000 --- a/tests/data/20240611_ternary_binary_combined_cifkit/451623_bi.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 # 451623 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_451623 -_audit_creation_date 2024-03-29 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451623 -_database_code_PDF 04-003-1005 - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 -_chemical_melting_point 823 - -# Bibliographic data - -_publ_section_title -'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1975 -_journal_volume 31 -_journal_page_first 374 -_journal_page_last 378 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.282 -_cell_length_b 9.402 -_cell_length_c 17.846 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 886.26 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(2) In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.4971 1 - In(1) In 16 f 0.125 0.464 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 8.68(17) -_exptl_crystal_density_diffrn 8.65 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.7107 -_diffrn_reflns_number 399 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 14 -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.068 -_refine_ls_wR_factor_gt ? - -# End of data set 451623 - diff --git a/tests/data/binary_double_type/updated.json b/tests/data/binary_double_type/updated.json deleted file mode 100644 index 21ffa73..0000000 --- a/tests/data/binary_double_type/updated.json +++ /dev/null @@ -1,72 +0,0 @@ -{ - "Co-Co": { - "250361": [ - { - "dist": "2.529", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "1955204": [ - { - "dist": "2.460", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.274", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.404", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - } - ] - }, - "Er-Co": { - "250361": [ - { - "dist": "2.966", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "1955204": [ - { - "dist": "2.776", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.775", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - } - ] - }, - "Co-In": { - "1300872_bi": [ - { - "dist": "2.600", - "mixing": "4", - "formula": "CoIn3", - "structure_type": "IrIn3" - }, - { - "dist": "2.615", - "mixing": "4", - "formula": "CoIn3", - "structure_type": "IrIn3" - } - ] - } -} \ No newline at end of file diff --git a/tests/data/binary_single_type/binary_single_type.json b/tests/data/binary_single_type/binary_single_type.json deleted file mode 100644 index 8cf6ba5..0000000 --- a/tests/data/binary_single_type/binary_single_type.json +++ /dev/null @@ -1,88 +0,0 @@ -{ - "Co-Co": { - "250361": [ - { - "dist": "2.529", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "1955204": [ - { - "dist": "2.404", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.460", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.274", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - } - ], - "1644636": [ - { - "dist": "2.490", - "mixing": "4", - "formula": "ErCo2_lt", - "structure_type": "TbFe2" - } - ], - "1644635": [ - { - "dist": "2.516", - "mixing": "4", - "formula": "ErCo2_lt", - "structure_type": "TbFe2" - } - ] - }, - "Er-Co": { - "250361": [ - { - "dist": "2.966", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "1955204": [ - { - "dist": "2.776", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.775", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - } - ], - "1644636": [ - { - "dist": "2.926", - "mixing": "4", - "formula": "ErCo2_lt", - "structure_type": "TbFe2" - } - ], - "1644635": [ - { - "dist": "2.949", - "mixing": "4", - "formula": "ErCo2_lt", - "structure_type": "TbFe2" - } - ] - } -} \ No newline at end of file diff --git a/tests/data/binary_ternary_combined_type/updated.json b/tests/data/binary_ternary_combined_type/updated.json deleted file mode 100644 index 0df00e0..0000000 --- a/tests/data/binary_ternary_combined_type/updated.json +++ /dev/null @@ -1,134 +0,0 @@ -{ - "Er-Co": { - "1955106": [ - { - "dist": "2.960", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "250361": [ - { - "dist": "2.966", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "1955204": [ - { - "dist": "2.776", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.775", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - } - ], - "1956508": [ - { - "dist": "2.799", - "mixing": "4", - "formula": "Er3Co1.87In4", - "structure_type": "Lu3Co2In4" - } - ], - "1952570": [ - { - "dist": "2.960", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ] - }, - "Co-Co": { - "1955106": [ - { - "dist": "2.524", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "250361": [ - { - "dist": "2.529", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ], - "1955204": [ - { - "dist": "2.460", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.274", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - }, - { - "dist": "2.404", - "mixing": "4", - "formula": "Er2Co17_hex", - "structure_type": "Th2Ni17" - } - ], - "1952570": [ - { - "dist": "2.524", - "mixing": "4", - "formula": "ErCo2", - "structure_type": "MgCu2" - } - ] - }, - "Co-In": { - "1956508": [ - { - "dist": "2.687", - "mixing": "3", - "formula": "Er3Co1.87In4", - "structure_type": "Lu3Co2In4" - } - ] - }, - "In-In": { - "1956508": [ - { - "dist": "2.949", - "mixing": "4", - "formula": "Er3Co1.87In4", - "structure_type": "Lu3Co2In4" - } - ], - "1929933": [ - { - "dist": "3.229", - "mixing": "4", - "formula": "ErIn3", - "structure_type": "Cu3Au" - } - ] - }, - "Er-In": { - "1929933": [ - { - "dist": "3.229", - "mixing": "4", - "formula": "ErIn3", - "structure_type": "Cu3Au" - } - ] - } -} \ No newline at end of file diff --git a/tests/data/20240611_binary_2_unique_elements/1644635.cif b/tests/data/site_test/1644635.cif similarity index 100% rename from tests/data/20240611_binary_2_unique_elements/1644635.cif rename to tests/data/site_test/1644635.cif diff --git a/tests/data/20240611_binary_2_unique_elements/1644636.cif b/tests/data/site_test/1644636.cif similarity index 100% rename from tests/data/20240611_binary_2_unique_elements/1644636.cif rename to tests/data/site_test/1644636.cif diff --git a/tests/data/20240611_binary_2_unique_elements/250361.cif b/tests/data/site_test/250361.cif similarity index 100% rename from tests/data/20240611_binary_2_unique_elements/250361.cif rename to tests/data/site_test/250361.cif diff --git a/tests/data/20240612_ternary_only/1803512.cif b/tests/data/site_test/nested_files/1120297.cif similarity index 60% rename from tests/data/20240612_ternary_only/1803512.cif rename to tests/data/site_test/nested_files/1120297.cif index 62953a6..0313313 100644 --- a/tests/data/20240612_ternary_only/1803512.cif +++ b/tests/data/site_test/nested_files/1120297.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er-In # Er10Co9In20 # 1803512 # +# Sm # Sm rt # 1120297 # # # ############################################################################## # # @@ -18,34 +18,33 @@ # # ############################################################################## -data_1803512 -_audit_creation_date 2024-03-05 +data_1120297 +_audit_creation_date 2024-06-09 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1803512 -_database_code_PDF 04-008-5521 +#_database_code_PCD 1120297 +_database_code_PDF ? # Entry summary -_chemical_formula_structural 'Er~10~ Co~9~ In~20~' -_chemical_formula_sum 'Co9 Er10 In20' +_chemical_formula_structural Sm +_chemical_formula_sum Sm _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 -_chemical_formula_weight 4499.4 +_chemical_name_structure_type Sm,hR9,166 +_chemical_formula_weight 150.4 # Bibliographic data -_publ_section_title -'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_publ_section_title 'Sm-Ru-Ge system at 1070 K' _journal_coden_ASTM JALCEU _journal_name_full 'J. Alloys Compd.' -_journal_year 1998 -_journal_volume 280 -_journal_page_first 199 -_journal_page_last 203 +_journal_year 2004 +_journal_volume 365 +_journal_page_first 168 +_journal_page_last 172 _journal_language English loop_ _publ_author_name @@ -56,43 +55,61 @@ loop_ # Standardized crystallographic data -_cell_length_a 13.253 -_cell_length_b 13.253 -_cell_length_c 9.078 +_cell_length_a 3.611 +_cell_length_b 3.611 +_cell_length_c 26.22 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1594.5 -_cell_formula_units_Z 2 -_space_group_IT_number 129 -_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +_cell_angle_gamma 120 +_cell_volume 296.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, z' - 7 '1/2-y, x, z' - 8 '-y, -x, -z' - 9 '-y, 1/2+x, -z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, -z' - 14 '1/2+y, 1/2+x, -z' - 15 'y, 1/2-x, z' - 16 'y, x, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' # Atomic positions taken from type-defining entry loop_ _atom_type_symbol - Er - Co - In + Sm loop_ _atom_site_label _atom_site_type_symbol @@ -102,23 +119,13 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Er1 Er 8 j 0.0462 0.0462 0.2334 1 - Co1 Co 8 j 0.0948 0.0948 0.6003 1 - In1 In 8 j 0.618 0.618 0.0899 1 - Co2 Co 8 i 0.25 0.0272 0.0899 1 - In2 In 8 i 0.25 0.0824 0.406 1 - Er2 Er 8 i 0.25 0.5277 0.7324 1 - In3 In 8 i 0.25 0.6346 0.2659 1 - In4 In 8 h 0.4036 0.5964 0.5 1 - In5 In 8 g 0.3793 0.6207 0 1 - Er3 Er 2 c 0.25 0.25 0.1382 1 - Er4 Er 2 c 0.25 0.25 0.6696 1 - Co3 Co 2 b 0.75 0.25 0.5 1 + Sm1 Sm 6 c 0 0 0.22222 1 + Sm2 Sm 3 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.37 +_exptl_crystal_density_diffrn 7.59 _cell_measurement_temperature ? _cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? @@ -135,5 +142,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1803512 +# End of data set 1120297 diff --git a/tests/data/system/20240611_binary_2_unique_elements/1644636.cif b/tests/data/system/20240611_binary_2_unique_elements/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/tests/data/system/20240611_binary_2_unique_elements/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/tests/data/20240611_binary_3_unique_elements/1955204.cif b/tests/data/system/20240611_binary_2_unique_elements/1955204.cif similarity index 100% rename from tests/data/20240611_binary_3_unique_elements/1955204.cif rename to tests/data/system/20240611_binary_2_unique_elements/1955204.cif diff --git a/tests/data/20240611_binary_3_unique_elements/250361.cif b/tests/data/system/20240611_binary_2_unique_elements/250361.cif similarity index 100% rename from tests/data/20240611_binary_3_unique_elements/250361.cif rename to tests/data/system/20240611_binary_2_unique_elements/250361.cif diff --git a/tests/data/20240611_binary_3_unique_elements/1300872_bi.cif b/tests/data/system/20240611_ternary_binary_combined/1300872_bi.cif similarity index 100% rename from tests/data/20240611_binary_3_unique_elements/1300872_bi.cif rename to tests/data/system/20240611_ternary_binary_combined/1300872_bi.cif diff --git a/tests/data/20240611_ternary_binary_combined/1955204.cif b/tests/data/system/20240611_ternary_binary_combined/1955204.cif similarity index 100% rename from tests/data/20240611_ternary_binary_combined/1955204.cif rename to tests/data/system/20240611_ternary_binary_combined/1955204.cif diff --git a/tests/data/20240611_ternary_binary_combined/1956508.cif b/tests/data/system/20240611_ternary_binary_combined/1956508.cif similarity index 100% rename from tests/data/20240611_ternary_binary_combined/1956508.cif rename to tests/data/system/20240611_ternary_binary_combined/1956508.cif diff --git a/tests/data/20240611_ternary_binary_combined/250361.cif b/tests/data/system/20240611_ternary_binary_combined/250361.cif similarity index 100% rename from tests/data/20240611_ternary_binary_combined/250361.cif rename to tests/data/system/20240611_ternary_binary_combined/250361.cif diff --git a/tests/data/20240611_ternary_binary_combined/451623_bi.cif b/tests/data/system/20240611_ternary_binary_combined/451623_bi.cif similarity index 100% rename from tests/data/20240611_ternary_binary_combined/451623_bi.cif rename to tests/data/system/20240611_ternary_binary_combined/451623_bi.cif diff --git a/tests/data/20240612_ternary_only/1803318.cif b/tests/data/system/20240612_ternary_only/1000761.cif similarity index 58% rename from tests/data/20240612_ternary_only/1803318.cif rename to tests/data/system/20240612_ternary_only/1000761.cif index 36dfbc6..98d4c13 100644 --- a/tests/data/20240612_ternary_only/1803318.cif +++ b/tests/data/system/20240612_ternary_only/1000761.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er-In # Er14Co2In3 # 1803318 # +# Co-Er-In # Er3Co2In4 # 1000761 # # # ############################################################################## # # @@ -18,37 +18,38 @@ # # ############################################################################## -data_1803318 +data_1000761 _audit_creation_date 2024-03-05 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1803318 -_database_code_PDF 04-008-5411 +#_database_code_PCD 1000761 +_database_code_PDF ? # Entry summary -_chemical_formula_structural 'Er~14~ Co~2~ In~3~' -_chemical_formula_sum 'Co2 Er14 In3' +_chemical_formula_structural 'Er~3~ Co~2~ In~4~' +_chemical_formula_sum 'Co2 Er3 In4' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 -_chemical_formula_weight 2804.0 +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1078.9 # Bibliographic data _publ_section_title ; -Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) +Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds ; -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1992 -_journal_volume 37 -_journal_page_first 178 -_journal_page_last 180 -_journal_language English +_journal_coden_ASTM DANND6 +_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' +_journal_year 1989 +_journal_volume ? +_journal_issue 2 +_journal_page_first 37 +_journal_page_last 39 +_journal_language Ukrainian loop_ _publ_author_name _publ_author_address @@ -58,35 +59,25 @@ loop_ # Standardized crystallographic data -_cell_length_a 9.413 -_cell_length_b 9.413 -_cell_length_c 22.793 +_cell_length_a 7.85 +_cell_length_b 7.85 +_cell_length_c 3.583 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2019.6 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +_cell_angle_gamma 120 +_cell_volume 191.2 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' # Atomic positions taken from type-defining entry @@ -104,26 +95,21 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Er1 Er 16 h 0.0625 0.0658 0.3955 1 - Er2 Er 8 g 0.25 0.0603 0.0314 1 - In1 In 8 g 0.25 0.0907 0.6445 1 - Co1 Co 8 g 0.25 0.5354 0.3114 1 - Er3 Er 8 g 0.25 0.5467 0.1955 1 - Er4 Er 8 g 0.25 0.5595 0.5155 1 - Er5 Er 8 f 0.5612 0.4388 0.25 1 - Er6 Er 4 d 0.25 0.25 0.2873 1 - Er7 Er 4 c 0.75 0.25 0.1457 1 - In2 In 4 c 0.75 0.25 0.5928 1 + Er1 Er 3 k 0.2949 0.2517 0.5 1 + In1 In 3 j 0.0744 0.4094 0 1 + In2 In 1 e 0.666667 0.333333 0 1 + Co1 Co 1 d 0.333333 0.666667 0.5 1 + Co2 Co 1 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.22 +_exptl_crystal_density_diffrn 9.37 _cell_measurement_temperature ? -_cell_measurement_radiation X-rays +_cell_measurement_radiation ? _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -135,5 +121,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1803318 +# End of data set 1000761 diff --git a/tests/filter/cifs/554324.cif b/tests/data/system/20240612_ternary_only/1840445.cif similarity index 53% rename from tests/filter/cifs/554324.cif rename to tests/data/system/20240612_ternary_only/1840445.cif index 9de6cf7..6458dc4 100644 --- a/tests/filter/cifs/554324.cif +++ b/tests/data/system/20240612_ternary_only/1840445.cif @@ -1,157 +1,142 @@ -############################################################################## -# # -# Fe-Ge # Fe1.75Ge # 554324 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554324 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554324 -_database_code_PDF 04-006-3200 - -# Entry summary - -_chemical_formula_structural 'Fe~1.55~ Ge' -_chemical_formula_sum 'Fe1.58 Ge1.02' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 159.2 - -# Bibliographic data - -_publ_section_title -'Magnetic properties of \b-phase iron-germanium' -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 1978 -_journal_volume 18 -_journal_page_first 4860 -_journal_page_last 4874 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Schurer P.J.' -; -Manitoba University (U of M) -Department of Physics -Winnipeg -Canada -; -'Hall N.J.G.' -; -Manitoba University (U of M) -Department of Physics -Winnipeg -Canada -; -'Morrish A.H.' -; -Manitoba University (U of M) -Department of Physics -Winnipeg -Canada -; - -# Standardized crystallographic data - -_cell_length_a 3.988 -_cell_length_b 3.988 -_cell_length_c 5.005 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 68.9 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Fe - Ge -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Fe1 Fe 2 d 0.333333 0.666667 0.75 0.5802 -Ge2 Ge 2 d 0.333333 0.666667 0.75 0.0198 -Ge Ge 2 c 0.333333 0.666667 0.25 1 -Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 554324 - +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1840445 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1840445 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1840445 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3108.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds +; +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2021 +_journal_volume 130 +_journal_page_first 1 +_journal_page_last 7 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.264 +_cell_length_b 21.388 +_cell_length_c 3.5727 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1090 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.104 0.263 0.5 1 + In2 In 8 q 0.15 0.071 0.5 1 + Co Co 8 q 0.342 0.101 0.5 1 + Er1 Er 8 p 0.246 0.17 0 1 + Er2 Er 4 i 0 0.16 0 1 + Er3 Er 4 i 0 0.374 0 1 + Er4 Er 4 g 0.31 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'PANalytical Empyrean' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 65 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 130 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0439 + +# End of data set 1840445 + diff --git a/tests/data/system/excel/1644635.cif b/tests/data/system/excel/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/tests/data/system/excel/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/tests/data/system/excel/1644636.cif b/tests/data/system/excel/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/tests/data/system/excel/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/tests/data/20240611_ternary_binary_combined_cifkit/250361.cif b/tests/data/system/excel/250361.cif similarity index 100% rename from tests/data/20240611_ternary_binary_combined_cifkit/250361.cif rename to tests/data/system/excel/250361.cif diff --git a/tests/filter/cifs/1617211.cif b/tests/data/system/excel/nested_files/1120297.cif similarity index 54% rename from tests/filter/cifs/1617211.cif rename to tests/data/system/excel/nested_files/1120297.cif index f61a98a..0313313 100644 --- a/tests/filter/cifs/1617211.cif +++ b/tests/data/system/excel/nested_files/1120297.cif @@ -1,151 +1,146 @@ -############################################################################## -# # -# Fe-Si # Fe0.92Si2 ht # 1617211 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1617211 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1617211 -_database_code_PDF 04-017-1432 - -# Entry summary - -_chemical_formula_structural 'Fe~0.85~ Si~2.07~' -_chemical_formula_sum 'Fe0.85 Si2.07' -_chemical_name_mineral linzhiite -_chemical_compound_source ? -_chemical_name_structure_type Fe~0.92~Si~2~,tP3,123 -_chemical_formula_weight 105.6 - -# Bibliographic data - -_publ_section_title -'Solubility of aluminium in \a-leboite' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1961 -_journal_volume 12 -_journal_issue 5 -_journal_page_first 81 -_journal_page_last 87 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Sabirzyanov A.V.' -; -Ural Polytechnic Institute -Yekaterinburg -Russia -; -'Shumilov M.A.' -; -Ural Polytechnic Institute -Yekaterinburg -Russia -; -'Gel'd P.V.' -; -Ural Polytechnic Institute -Yekaterinburg -Russia -; -'Ozhgikhina G.V.' -; -Ural Polytechnic Institute -Yekaterinburg -Russia -; - -# Standardized crystallographic data - -_cell_length_a 2.6904 -_cell_length_b 2.6904 -_cell_length_c 5.1333 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 37.2 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Si - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1 Si 2 h 0.5 0.5 0.2700 1 -Fe1A Fe 1 a 0 0 0 0.85008 -Si1B Si 1 a 0 0 0 0.06992 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 4.562 -_exptl_crystal_density_diffrn 4.72 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1617211 - +############################################################################## +# # +# Sm # Sm rt # 1120297 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1120297 +_audit_creation_date 2024-06-09 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1120297 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural Sm +_chemical_formula_sum Sm +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Sm,hR9,166 +_chemical_formula_weight 150.4 + +# Bibliographic data + +_publ_section_title 'Sm-Ru-Ge system at 1070 K' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2004 +_journal_volume 365 +_journal_page_first 168 +_journal_page_last 172 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.611 +_cell_length_b 3.611 +_cell_length_c 26.22 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 296.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Sm +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sm1 Sm 6 c 0 0 0.22222 1 + Sm2 Sm 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 7.59 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1120297 + diff --git a/tests/data/ternary_type/ternary.json b/tests/data/ternary_type/ternary.json deleted file mode 100644 index b522d44..0000000 --- a/tests/data/ternary_type/ternary.json +++ /dev/null @@ -1,35 +0,0 @@ -{ - "Co-Co": { - - }, - "Er-Co": { - "1956508": [ - { - "dist": "2.799", - "mixing": "4", - "formula": "Er3Co1.87In4", - "structure_type": "Lu3Co2In4" - } - ] - }, - "Co-In": { - "1956508": [ - { - "dist": "2.687", - "mixing": "3", - "formula": "Er3Co1.87In4", - "structure_type": "Lu3Co2In4" - } - ] - }, - "In-In": { - "1956508": [ - { - "dist": "2.949", - "mixing": "4", - "formula": "Er3Co1.87In4", - "structure_type": "Lu3Co2In4" - } - ] - } -} \ No newline at end of file diff --git a/tests/filter/cifs/1803318.cif b/tests/filter/cifs/1803318.cif deleted file mode 100644 index 2b44ab7..0000000 --- a/tests/filter/cifs/1803318.cif +++ /dev/null @@ -1,156 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co2In3 # 1803318 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1803318 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1803318 -_database_code_PDF 04-008-5411 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~2~ In~3~' -_chemical_formula_sum 'Co2 Er14 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 -_chemical_formula_weight 2804.0 - -# Bibliographic data - -_publ_section_title -; -Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) -; -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1992 -_journal_volume 37 -_journal_page_first 178 -_journal_page_last 180 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Zaremba V.I.' -; -Lviv Ivan Franko State University -Lviv -Ukraine -; -'Kalychak Y.M.' -; -Lviv Ivan Franko State University -Department of Inorganic Chemistry -Lviv -Ukraine -; -'Zavalii P.Y.' -; -Lviv Ivan Franko State University -Department of Inorganic Chemistry -Lviv -Ukraine -; - -# Standardized crystallographic data - -_cell_length_a 9.413 -_cell_length_b 9.413 -_cell_length_c 22.793 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2019.6 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 16 h 0.0625 0.0658 0.3955 1 - Er2 Er 8 g 0.25 0.0603 0.0314 1 - In1 In 8 g 0.25 0.0907 0.6445 1 - Co1 Co 8 g 0.25 0.5354 0.3114 1 - Er3 Er 8 g 0.25 0.5467 0.1955 1 - Er4 Er 8 g 0.25 0.5595 0.5155 1 - Er5 Er 8 f 0.5612 0.4388 0.25 1 - Er6 Er 4 d 0.25 0.25 0.2873 1 - Er7 Er 4 c 0.75 0.25 0.1457 1 - In2 In 4 c 0.75 0.25 0.5928 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1803318 - diff --git a/tests/filter/cifs/1831432.cif b/tests/filter/cifs/1831432.cif deleted file mode 100644 index 09d28b3..0000000 --- a/tests/filter/cifs/1831432.cif +++ /dev/null @@ -1,329 +0,0 @@ -############################################################################## -# # -# Fe-Ge # Fe0.1Ge0.9 # 1831432 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1831432 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1831432 -_database_code_PDF 04-021-6372 - -# Entry summary - -_chemical_formula_structural 'Fe~0.066~ Ge~0.944~' -_chemical_formula_sum 'Fe0.07 Ge0.94' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type NaTl,cF16,227 -_chemical_formula_weight 72.2 - -# Bibliographic data - -_publ_section_title -; -Important role of the non-uniform Fe distribution for the ferromagnetism in group-IV-based ferromagnetic semiconductor GeFe -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2014 -_journal_volume 116 -_journal_page_first 1 -_journal_page_last 7 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Wakabayashi Y.K.' -; -Tokyo University -Department of Electrical Engineering and Information Systems -Bunkyo / Tokyo -Japan -; -'Ohya S.' -; -Tokyo University -Department of Electrical Engineering and Information Systems -Bunkyo / Tokyo -Japan -; -'Ban Y.' -; -Tokyo University -Department of Electrical Engineering and Information Systems -Bunkyo / Tokyo -Japan -; -'Tanaka M.' -; -Tokyo University -Department of Electrical Engineering and Information Systems -Bunkyo / Tokyo -Japan -; - -# Standardized crystallographic data - -_cell_length_a 5.6541 -_cell_length_b 5.6541 -_cell_length_c 5.6541 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 180.8 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Fe - Ge -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Fe Fe 8 b 0.375 0.375 0.375 0.01 -Ge1 Ge 8 a 0.125 0.125 0.125 0.944 -Fe2 Fe 8 a 0.125 0.125 0.125 0.056 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 5.31 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'electron diffraction and microscopy' -_diffrn_measurement_device_type ? -_diffrn_radiation_type electrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1831432 - diff --git a/tests/filter/cifs/300160.cif b/tests/filter/cifs/300160.cif deleted file mode 100644 index 1e6a3f9..0000000 --- a/tests/filter/cifs/300160.cif +++ /dev/null @@ -1,180 +0,0 @@ -############################################################################## -# # -# Ge-Rh-Sm # SmRh2Ge2 # 300160 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300160 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300160 -_database_code_PDF 04-001-3809 - -# Entry summary - -_chemical_formula_structural 'Sm Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Rh2 Sm' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 501.4 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'Francois M.' -; -Nancy I Henri Poincare University -Laboratoire de Chimie du Solide Mineral (LCSM) -Vandoeuvre-les-Nancy -France -; -'Venturini G.' -; -Nancy I Henri Poincare University -Laboratoire de Chimie du Solide Mineral (LCSM) -Vandoeuvre-les-Nancy -France -; -'Mareche J.F.' -; -Nancy I Henri Poincare University -Laboratoire de Chimie du Solide Mineral (LCSM) -Vandoeuvre-les-Nancy -France -; -'Malaman B.' -; -Nancy I Henri Poincare University -Laboratoire de Chimie du Solide Mineral (LCSM) -Vandoeuvre-les-Nancy -France -; -'Roques B.' -; -Nancy I Henri Poincare University -Laboratoire de Chimie du Solide Mineral (LCSM) -Vandoeuvre-les-Nancy -France -; - -# Standardized crystallographic data - -_cell_length_a 4.125 -_cell_length_b 4.125 -_cell_length_c 10.305 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 175.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Sm -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Sm1 Sm 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.50 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300160 - diff --git a/tests/filter/cifs/527000.cif b/tests/filter/cifs/527000.cif deleted file mode 100644 index 837e597..0000000 --- a/tests/filter/cifs/527000.cif +++ /dev/null @@ -1,183 +0,0 @@ -############################################################################## -# # -# Rh-Si # Rh20Si13 ht # 527000 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_527000 -_audit_creation_date 2024-02-17 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 527000 -_database_code_PDF 04-004-2301 - -# Entry summary - -_chemical_formula_structural 'Rh~1.38~ Si' -_chemical_formula_sum 'Rh1.38 Si' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 170.1 - -# Bibliographic data - -_publ_section_title -'Einige strukturelle Ergebnisse an metallischen Phasen (5)' -_journal_coden_ASTM NATWAY -_journal_name_full Naturwissenschaften -_journal_year 1960 -_journal_volume 47 -_journal_page_first 303 -_journal_page_last ? -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'Schubert K.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; -'Bhan S.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; -'Burkhardt W.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; -'Gohle R.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; -'Meissner H.G.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; -'Potzschke M.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; -'Stolz E.' -; -Max Planck Society (MPG) -Max Planck Institut (MPI) fur Metallforschung -Stuttgart -Germany -; - -# Standardized crystallographic data - -_cell_length_a 3.949 -_cell_length_b 3.949 -_cell_length_c 5.047 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 68.16 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Rh - Si -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Rh2 Rh 2 d 0.333333 0.666667 0.75 0.38 - Si Si 2 c 0.333333 0.666667 0.25 1 - Rh1 Rh 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.29 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 527000 - diff --git a/tests/filter/cifs/529848.cif b/tests/filter/cifs/529848.cif deleted file mode 100644 index f360426..0000000 --- a/tests/filter/cifs/529848.cif +++ /dev/null @@ -1,325 +0,0 @@ -############################################################################## -# # -# Ni-Sb # Ni0.92Sb0.08 # 529848 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_529848 -_audit_creation_date 2024-02-17 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 529848 -_database_code_PDF 04-004-4510 - -# Entry summary - -_chemical_formula_structural 'Ni~0.92~ Sb~0.08~' -_chemical_formula_sum 'Ni0.92 Sb0.08' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu,cF4,225 -_chemical_formula_weight 63.7 - -# Bibliographic data - -_publ_section_title -; -Lattice parameter data of Ni (\g), Ni~3~Al (\g') and Ni~3~Ga (\g') solid solutions -; -_journal_coden_ASTM BLPTDL -_journal_name_full -'Bull. Res. Lab. Precis. Mach. Electron. (Tokyo Inst. Technol.)' -_journal_year 1984 -_journal_volume 53 -_journal_page_first 15 -_journal_page_last 28 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Ochiai S.' -; -Tokyo Institute of Technology -Department of Materials Science and Engineering -Yokohama / Kanagawa -Japan -; -'Mishima Y.' -; -Tokyo Institute of Technology -Department of Materials Science and Engineering -Yokohama / Kanagawa -Japan -; -'Suzuki T.' -; -Tokyo Institute of Technology -Department of Materials Science and Engineering -Yokohama / Kanagawa -Japan -; - -# Standardized crystallographic data - -_cell_length_a 3.58 -_cell_length_b 3.58 -_cell_length_c 3.58 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 45.88 -_cell_formula_units_Z 4 -_space_group_IT_number 225 -_space_group_name_H-M_alt 'F m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 'x, 1/2+y, 1/2+z' - 50 '-x, 1/2-y, 1/2-z' - 51 '-x, 1/2-y, 1/2+z' - 52 '-x, 1/2-z, 1/2-y' - 53 '-x, 1/2-z, 1/2+y' - 54 '-x, 1/2+y, 1/2-z' - 55 '-x, 1/2+y, 1/2+z' - 56 '-x, 1/2+z, 1/2-y' - 57 '-x, 1/2+z, 1/2+y' - 58 '-y, 1/2-x, 1/2-z' - 59 '-y, 1/2-x, 1/2+z' - 60 '-y, 1/2-z, 1/2-x' - 61 '-y, 1/2-z, 1/2+x' - 62 '-y, 1/2+x, 1/2-z' - 63 '-y, 1/2+x, 1/2+z' - 64 '-y, 1/2+z, 1/2-x' - 65 '-y, 1/2+z, 1/2+x' - 66 '-z, 1/2-x, 1/2-y' - 67 '-z, 1/2-x, 1/2+y' - 68 '-z, 1/2-y, 1/2-x' - 69 '-z, 1/2-y, 1/2+x' - 70 '-z, 1/2+x, 1/2-y' - 71 '-z, 1/2+x, 1/2+y' - 72 '-z, 1/2+y, 1/2-x' - 73 '-z, 1/2+y, 1/2+x' - 74 'x, 1/2-y, 1/2-z' - 75 'x, 1/2-y, 1/2+z' - 76 'x, 1/2-z, 1/2-y' - 77 'x, 1/2-z, 1/2+y' - 78 'x, 1/2+y, 1/2-z' - 79 'x, 1/2+z, 1/2-y' - 80 'x, 1/2+z, 1/2+y' - 81 'y, 1/2-x, 1/2-z' - 82 'y, 1/2-x, 1/2+z' - 83 'y, 1/2-z, 1/2-x' - 84 'y, 1/2-z, 1/2+x' - 85 'y, 1/2+x, 1/2-z' - 86 'y, 1/2+x, 1/2+z' - 87 'y, 1/2+z, 1/2-x' - 88 'y, 1/2+z, 1/2+x' - 89 'z, 1/2-x, 1/2-y' - 90 'z, 1/2-x, 1/2+y' - 91 'z, 1/2-y, 1/2-x' - 92 'z, 1/2-y, 1/2+x' - 93 'z, 1/2+x, 1/2-y' - 94 'z, 1/2+x, 1/2+y' - 95 'z, 1/2+y, 1/2-x' - 96 'z, 1/2+y, 1/2+x' - 97 '1/2+x, y, 1/2+z' - 98 '1/2-x, -y, 1/2-z' - 99 '1/2-x, -y, 1/2+z' - 100 '1/2-x, -z, 1/2-y' - 101 '1/2-x, -z, 1/2+y' - 102 '1/2-x, y, 1/2-z' - 103 '1/2-x, y, 1/2+z' - 104 '1/2-x, z, 1/2-y' - 105 '1/2-x, z, 1/2+y' - 106 '1/2-y, -x, 1/2-z' - 107 '1/2-y, -x, 1/2+z' - 108 '1/2-y, -z, 1/2-x' - 109 '1/2-y, -z, 1/2+x' - 110 '1/2-y, x, 1/2-z' - 111 '1/2-y, x, 1/2+z' - 112 '1/2-y, z, 1/2-x' - 113 '1/2-y, z, 1/2+x' - 114 '1/2-z, -x, 1/2-y' - 115 '1/2-z, -x, 1/2+y' - 116 '1/2-z, -y, 1/2-x' - 117 '1/2-z, -y, 1/2+x' - 118 '1/2-z, x, 1/2-y' - 119 '1/2-z, x, 1/2+y' - 120 '1/2-z, y, 1/2-x' - 121 '1/2-z, y, 1/2+x' - 122 '1/2+x, -y, 1/2-z' - 123 '1/2+x, -y, 1/2+z' - 124 '1/2+x, -z, 1/2-y' - 125 '1/2+x, -z, 1/2+y' - 126 '1/2+x, y, 1/2-z' - 127 '1/2+x, z, 1/2-y' - 128 '1/2+x, z, 1/2+y' - 129 '1/2+y, -x, 1/2-z' - 130 '1/2+y, -x, 1/2+z' - 131 '1/2+y, -z, 1/2-x' - 132 '1/2+y, -z, 1/2+x' - 133 '1/2+y, x, 1/2-z' - 134 '1/2+y, x, 1/2+z' - 135 '1/2+y, z, 1/2-x' - 136 '1/2+y, z, 1/2+x' - 137 '1/2+z, -x, 1/2-y' - 138 '1/2+z, -x, 1/2+y' - 139 '1/2+z, -y, 1/2-x' - 140 '1/2+z, -y, 1/2+x' - 141 '1/2+z, x, 1/2-y' - 142 '1/2+z, x, 1/2+y' - 143 '1/2+z, y, 1/2-x' - 144 '1/2+z, y, 1/2+x' - 145 '1/2+x, 1/2+y, z' - 146 '1/2-x, 1/2-y, -z' - 147 '1/2-x, 1/2-y, z' - 148 '1/2-x, 1/2-z, -y' - 149 '1/2-x, 1/2-z, y' - 150 '1/2-x, 1/2+y, -z' - 151 '1/2-x, 1/2+y, z' - 152 '1/2-x, 1/2+z, -y' - 153 '1/2-x, 1/2+z, y' - 154 '1/2-y, 1/2-x, -z' - 155 '1/2-y, 1/2-x, z' - 156 '1/2-y, 1/2-z, -x' - 157 '1/2-y, 1/2-z, x' - 158 '1/2-y, 1/2+x, -z' - 159 '1/2-y, 1/2+x, z' - 160 '1/2-y, 1/2+z, -x' - 161 '1/2-y, 1/2+z, x' - 162 '1/2-z, 1/2-x, -y' - 163 '1/2-z, 1/2-x, y' - 164 '1/2-z, 1/2-y, -x' - 165 '1/2-z, 1/2-y, x' - 166 '1/2-z, 1/2+x, -y' - 167 '1/2-z, 1/2+x, y' - 168 '1/2-z, 1/2+y, -x' - 169 '1/2-z, 1/2+y, x' - 170 '1/2+x, 1/2-y, -z' - 171 '1/2+x, 1/2-y, z' - 172 '1/2+x, 1/2-z, -y' - 173 '1/2+x, 1/2-z, y' - 174 '1/2+x, 1/2+y, -z' - 175 '1/2+x, 1/2+z, -y' - 176 '1/2+x, 1/2+z, y' - 177 '1/2+y, 1/2-x, -z' - 178 '1/2+y, 1/2-x, z' - 179 '1/2+y, 1/2-z, -x' - 180 '1/2+y, 1/2-z, x' - 181 '1/2+y, 1/2+x, -z' - 182 '1/2+y, 1/2+x, z' - 183 '1/2+y, 1/2+z, -x' - 184 '1/2+y, 1/2+z, x' - 185 '1/2+z, 1/2-x, -y' - 186 '1/2+z, 1/2-x, y' - 187 '1/2+z, 1/2-y, -x' - 188 '1/2+z, 1/2-y, x' - 189 '1/2+z, 1/2+x, -y' - 190 '1/2+z, 1/2+x, y' - 191 '1/2+z, 1/2+y, -x' - 192 '1/2+z, 1/2+y, x' -loop_ - _atom_type_symbol - Ni - Sb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ni1 Ni 4 a 0 0 0 0.92 -Sb2 Sb 4 a 0 0 0 0.08 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.23 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 529848 - diff --git a/tests/filter/cifs/URhIn.cif b/tests/filter/cifs/URhIn.cif deleted file mode 100644 index 1403aa9..0000000 --- a/tests/filter/cifs/URhIn.cif +++ /dev/null @@ -1,159 +0,0 @@ -############################################################################## -# # -# In-Rh-U # URhIn # 380981 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_380981 -_audit_creation_date 2023-07-02 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 380981 -_database_code_PDF 04-002-7389 - -# Entry summary - -_chemical_formula_structural 'U Rh In' -_chemical_formula_sum 'In Rh U' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type ZrNiAl,hP9,189 -_chemical_formula_weight 455.8 - -# Bibliographic data - -_publ_section_title -'Magnetic structures of some UTM compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1995 -_journal_volume 140/144 -_journal_page_first 1377 -_journal_page_last 1378 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'Tran V.H.' -; -Polish Academy of Sciences (PAN) -Trzebiatowski W. Institute of Low Temperature and Structure Research -Wroclaw -Poland -; -'Troc R.' -; -Polish Academy of Sciences (PAN) -Trzebiatowski W. Institute of Low Temperature and Structure Research -Wroclaw -Poland -; -'Bouree Vigneron F.' -; -National Center for Scientific Research (CNRS) -Laboratoire Leon Brillouin (LLB) -Gif-sur-Yvette -France -; -'Roisnel T.' -; -National Center for Scientific Research (CNRS) -Laboratoire Leon Brillouin (LLB) -Gif-sur-Yvette -France -; -'Andre G.' -; -National Center for Scientific Research (CNRS) -Laboratoire Leon Brillouin (LLB) -Gif-sur-Yvette -France -; - -# Standardized crystallographic data - -_cell_length_a 7.476 -_cell_length_b 7.476 -_cell_length_c 3.881 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 187.9 -_cell_formula_units_Z 3 -_space_group_IT_number 189 -_space_group_name_H-M_alt 'P -6 2 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x, -x+y, -z' - 5 '-x, -x+y, z' - 6 '-y, x-y, -z' - 7 '-y, x-y, z' - 8 'x, y, -z' - 9 'x-y, -y, -z' - 10 'x-y, -y, z' - 11 'y, x, -z' - 12 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - U - Rh -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 3 g 0.2505 0 0.5 1 - U1 U 3 f 0.5925 0 0 1 - Rh1 Rh 2 d 0.333333 0.666667 0.5 1 - Rh2 Rh 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.09 -_cell_measurement_temperature ? -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 380981 - diff --git a/tests/test_main.py b/tests/test_main.py index 8fd840c..00bd088 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -1,47 +1,45 @@ -from run import system_analysis, coordination -import pytest - - -@pytest.mark.slow -def test_20240611_binary_2_unique_elements(): - # 20240611_binary_2_unique_elements - dir_path = "tests/data/20240611_binary_2_unique_elements" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - coordination.process_each_folder(dir_path) - - -@pytest.mark.slow -def test_20240611_binary_3_unique_elements(): - # 20240611_binary_3_unique_elements - dir_path = "tests/data/20240611_binary_3_unique_elements" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - coordination.process_each_folder(dir_path) - - -@pytest.mark.now -def test_20240611_ternary_binary_combined(): - # 20240611_ternary_binary_combined - dir_path = "tests/data/20240611_ternary_binary_combined" - # system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - # coordination.process_each_folder(dir_path) - - -@pytest.mark.slow -def test_20240612_ternary_only(): - # 20240612_ternary_only - dir_path = "tests/data/20240612_ternary_only" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - coordination.process_each_folder(dir_path) - - -@pytest.mark.slow -def test_20240531_ErCoIn_ternary_binary(): - # 20240531_ErCoIn_ternary_binary (~160 files) - dir_path = "tests/data/20240531_ErCoIn_ternary_binary" - system_analysis.generate_site_data(dir_path) - system_analysis.conduct_system_analysis(dir_path) - coordination.process_each_folder(dir_path) +# import pytest + +# @pytest.mark.slow +# def test_20240611_binary_2_unique_elements(): +# # 20240611_binary_2_unique_elements +# dir_path = "tests/data/20240611_binary_2_unique_elements" +# system_analysis.generate_site_data(dir_path) +# system_analysis.conduct_system_analysis(dir_path) +# coordination.process_each_folder(dir_path) + + +# @pytest.mark.slow +# def test_20240611_binary_3_unique_elements(): +# # 20240611_binary_3_unique_elements +# dir_path = "tests/data/20240611_binary_3_unique_elements" +# system_analysis.generate_site_data(dir_path) +# system_analysis.conduct_system_analysis(dir_path) +# coordination.process_each_folder(dir_path) + + +# @pytest.mark.now +# def test_20240611_ternary_binary_combined(): +# # 20240611_ternary_binary_combined +# dir_path = "tests/data/20240611_ternary_binary_combined" +# # system_analysis.generate_site_data(dir_path) +# system_analysis.conduct_system_analysis(dir_path) +# # coordination.process_each_folder(dir_path) + + +# @pytest.mark.slow +# def test_20240612_ternary_only(): +# # 20240612_ternary_only +# dir_path = "tests/data/20240612_ternary_only" +# system_analysis.generate_site_data(dir_path) +# system_analysis.conduct_system_analysis(dir_path) +# coordination.process_each_folder(dir_path) + + +# @pytest.mark.slow +# def test_20240531_ErCoIn_ternary_binary(): +# # 20240531_ErCoIn_ternary_binary (~160 files) +# dir_path = "tests/data/20240531_ErCoIn_ternary_binary" +# system_analysis.generate_site_data(dir_path) +# system_analysis.conduct_system_analysis(dir_path) +# coordination.process_each_folder(dir_path) From e8b1db4bbafcedad76e4392f63fe570f4e76f689 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Fri, 21 Jun 2024 11:31:30 -0400 Subject: [PATCH 19/35] Implement print progress and nested file count --- core/prompts/input.py | 7 ++ core/prompts/intro.py | 21 +++++ core/prompts/progress.py | 35 ++++++++ core/run/site_analysis.py | 16 +++- core/run/system_analysis.py | 3 +- core/site/handler.py | 31 +++++-- core/util/prompt.py | 81 +++++-------------- main.py | 2 +- tests/core/system/test_system.py | 23 +++--- tests/data/{site_test => site}/1644635.cif | 0 tests/data/{site_test => site}/1644636.cif | 0 tests/data/{site_test => site}/250361.cif | 0 .../nested_files/1120297.cif | 0 .../1644635.cif | 0 .../1644636.cif | 0 .../250361.cif | 0 .../nested_files/1120297.cif | 0 17 files changed, 133 insertions(+), 86 deletions(-) create mode 100644 core/prompts/input.py create mode 100644 core/prompts/intro.py create mode 100644 core/prompts/progress.py rename tests/data/{site_test => site}/1644635.cif (100%) rename tests/data/{site_test => site}/1644636.cif (100%) rename tests/data/{site_test => site}/250361.cif (100%) rename tests/data/{site_test => site}/nested_files/1120297.cif (100%) rename tests/data/system/{excel => 20240621_nested_binary_2_unique_elements}/1644635.cif (100%) rename tests/data/system/{excel => 20240621_nested_binary_2_unique_elements}/1644636.cif (100%) rename tests/data/system/{excel => 20240621_nested_binary_2_unique_elements}/250361.cif (100%) rename tests/data/system/{excel => 20240621_nested_binary_2_unique_elements}/nested_files/1120297.cif (100%) diff --git a/core/prompts/input.py b/core/prompts/input.py new file mode 100644 index 0000000..5b64fdb --- /dev/null +++ b/core/prompts/input.py @@ -0,0 +1,7 @@ +import click + + +def prompt_to_include_nested_files(): + click.echo("\nWould you like to include nested .cif files?") + add_nested_files = click.confirm("(Default: N)", default=False) + return add_nested_files diff --git a/core/prompts/intro.py b/core/prompts/intro.py new file mode 100644 index 0000000..9af12c4 --- /dev/null +++ b/core/prompts/intro.py @@ -0,0 +1,21 @@ +import textwrap + + +def prompt_site_analysis_intro(): + intro_prompt = textwrap.dedent( + """ + === + Process for site analysis: + + [1] Preprocess and standardize atomic labels in each .cif file + [2] Forms supercell by shifting unitcell by +-1, +-1, +-1 + [3] Determines shortest unique atomic pairs and atomic mixing + [4] Indicates frequency and distances of bonding pairs. + [5] Identifies missing atomic pairs not observed across all CIF files. + [6] Generates histograms for each unique atomic pair. + + Let's get started! + === + """ + ) + print(intro_prompt) diff --git a/core/prompts/progress.py b/core/prompts/progress.py new file mode 100644 index 0000000..cfb133a --- /dev/null +++ b/core/prompts/progress.py @@ -0,0 +1,35 @@ +from click import style, echo + + +def prompt_folder_progress(i, dir_name, dirs_total_count, file_count=None): + count = 70 + echo("\n") + echo("=" * count) # Top line of '=' characters + echo( + f"Processing {dir_name}, {file_count} files, ({i} out of {dirs_total_count})" + ) + echo("=" * count) # Bottom line of '=' characters + + +def prompt_progress_current(i, filename, supercell_atom_count, file_count): + echo( + style( + f"Processing {filename} with " + f"{supercell_atom_count} atoms ({i}/{file_count})", + fg="yellow", + ) + ) + + +def prompt_progress_finished( + filename, + supercell_atom_count, + elapsed_time, +): + echo( + style( + f"Processed {filename} with {supercell_atom_count} atoms in " + f"{round(elapsed_time, 2)} s\n", + fg="blue", + ) + ) diff --git a/core/run/site_analysis.py b/core/run/site_analysis.py index b3dd160..0217a9b 100644 --- a/core/run/site_analysis.py +++ b/core/run/site_analysis.py @@ -7,24 +7,32 @@ writer, ) from core.util import folder, prompt +from core.prompts.progress import prompt_folder_progress +from core.prompts.intro import prompt_site_analysis_intro +from core.prompts.input import prompt_to_include_nested_files from core.site import handler as site_handler from cifkit import CifEnsemble -def run_site_analysis(script_path, add_nested_files=False): +def run_site_analysis(script_path): """Runs the bond extraction procedure""" - prompt.prompt_site_analysis_intro() + prompt_site_analysis_intro() + + # Which folders would you like to process? dir_names_with_cif = folder.get_cif_dir_paths(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_cif, ".cif" ) + + # Would you like to include nested .cif files? + add_nested_files = prompt_to_include_nested_files() generate_save_site_data(selected_dirs, add_nested_files) def generate_save_site_data(selected_dirs, add_nested_files): num_selected_dirs = len(selected_dirs) - for idx, dir_path in enumerate(selected_dirs, start=1): - prompt.echo_folder_progress(idx, dir_path, num_selected_dirs) + for idx, (_, dir_path) in enumerate(selected_dirs.items(), start=1): + prompt_folder_progress(idx, dir_path, num_selected_dirs) if add_nested_files: cif_ensemble = CifEnsemble(dir_path, add_nested_files=True) diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py index 4b7f911..7e62012 100644 --- a/core/run/system_analysis.py +++ b/core/run/system_analysis.py @@ -6,6 +6,7 @@ from core.run import site_analysis from core.util import prompt, folder +from core.prompts.progress import prompt_folder_progress from core.util import formula_parser from core.util.bond import ( get_ordered_bond_labels_from_AB, @@ -34,7 +35,7 @@ def run_system_analysis(script_path): top_dir_path, add_nested_files=True ) - prompt.echo_folder_progress( + prompt_folder_progress( idx, top_dir_path, len(dir_paths), diff --git a/core/site/handler.py b/core/site/handler.py index d7c23ab..320aa71 100644 --- a/core/site/handler.py +++ b/core/site/handler.py @@ -1,7 +1,12 @@ +import time from cifkit import CifEnsemble, Cif from cifkit.utils.string_parser import get_atom_type_from_label from cifkit.utils.bond_pair import order_tuple_pair_by_mendeleev from core.util.save import save_to_json +from core.prompts.progress import ( + prompt_progress_current, + prompt_progress_finished, +) """ Each pair of site labels is sorted @@ -14,18 +19,22 @@ """ -def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): +def get_site_pair_data_ordered_by_mendeleev(cif_ensemble: CifEnsemble): data = {} - for cif in cif_ensemble.cifs: - cif: Cif - print("Processing", cif.file_name) + file_count = cif_ensemble.file_count + for i, cif in enumerate(cif_ensemble.cifs, start=1): + start_time = time.perf_counter() + + prompt_progress_current( + i, cif.file_name, cif.supercell_atom_count, file_count + ) + mixing_info = cif.mixing_info_per_label_pair_sorted_by_mendeleev shortest_distances = cif.shortest_site_pair_distance # Alphabetically sort the label pair and find min distance per unique pair unique_label_pair_distances = {} for site_label, (other_label, distance) in shortest_distances.items(): - print(site_label, other_label, distance) sorted_pair = tuple(sorted((site_label, other_label))) if ( sorted_pair not in unique_label_pair_distances @@ -35,8 +44,7 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): # Get site unique label pair data sorted by mendeleev for label_pair, distance in unique_label_pair_distances.items(): - print("After sorted") - print(label_pair, distance) + site_element = get_atom_type_from_label(label_pair[0]) other_element = get_atom_type_from_label(label_pair[1]) @@ -66,7 +74,16 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble): "structure": cif.structure, } ) + + # Recordt time + end_time = time.perf_counter() + elapsed_time = end_time - start_time + + prompt_progress_finished( + cif.file_name, cif.supercell_atom_count, elapsed_time + ) remove_empty_keys(data) + return data diff --git a/core/util/prompt.py b/core/util/prompt.py index 6b5ce46..4ab4ca9 100644 --- a/core/util/prompt.py +++ b/core/util/prompt.py @@ -2,27 +2,7 @@ import click from click import style, echo import json -from cifkit.utils.folder import get_file_count - - -def prompt_site_analysis_intro(): - intro_prompt = textwrap.dedent( - """ - === - Welcome to the CIF Bond Analyzer! - - [1] Processes Crystallographic Information Files from selected folder. - [2] Forms supercell. - [3] Determines shortest unique atomic pairs found across all CIF files. - [4] Indicates frequency and distances of bonding pairs. - [5] Identifies missing atomic pairs not observed across all CIF files. - [6] Generates histograms for each unique atomic pair. - - Let's get started! - === - """ - ) - print(intro_prompt) +from cifkit.utils import folder def get_folder_indices(dir_names_with_cif): @@ -57,10 +37,22 @@ def get_folder_indices(dir_names_with_cif): def get_user_input_folder_processing(dir_names, file_type): + click.echo(f"\nFolders with {file_type} files:") - for idx, dir_name in enumerate(dir_names, start=1): - num_of_cif_files = get_file_count(dir_name) - click.echo(f"{idx}. {dir_name}, {num_of_cif_files} files") + + for i, dir_name in enumerate(dir_names, start=1): + file_paths = folder.get_file_paths(dir_name, add_nested_files=False) + file_paths_with_nested = folder.get_file_paths( + dir_name, add_nested_files=True + ) + nested_file_count = len(file_paths_with_nested) - len(file_paths) + + if nested_file_count != 0: + click.echo( + f"{i}. {dir_name}, {len(file_paths)} files, {nested_file_count} nested files" + ) + else: + click.echo(f"{i}. {dir_name}, {len(file_paths)} files") click.echo("\nWould you like to process each folder above sequentially?") is_sequentially_processed = click.confirm("(Default: Y)", default=True) @@ -77,49 +69,12 @@ def get_user_input_folder_processing(dir_names, file_type): click.echo("> Good! Let's process all the folders.") else: click.echo("> Good! You've chosen the following folders:") - for idx, dir_name in selected_dirs.items(): - click.echo(f"{idx}. {dir_name}") + for i, dir_name in selected_dirs.items(): + click.echo(f"{i}. {dir_name}") return selected_dirs -def echo_folder_progress(idx, dir_name, dirs_total_count, file_count=None): - echo("\n") - echo("=" * 50) # Top line of '=' characters - echo( - f"Processing {dir_name}, {file_count} files, ({idx} out of {dirs_total_count})" - ) - echo("=" * 50) # Bottom line of '=' characters - - -def print_progress_finished( - filename_with_ext, - num_of_atoms, - elapsed_time, - is_finished, -): - if is_finished: - echo( - style( - f"Processed {filename_with_ext} with {num_of_atoms} atoms in " - f"{round(elapsed_time, 2)} s\n", - fg="blue", - ) - ) - - -def print_progress_current( - i, filename_with_ext, supercell_points, num_of_files -): - echo( - style( - f"Processing {filename_with_ext} with " - f"{len(supercell_points)} atoms ({i+1}/{num_of_files})", - fg="yellow", - ) - ) - - def print_dict_in_json(data): print(json.dumps(data, indent=4, sort_keys=True)) diff --git a/main.py b/main.py index 4e3ebd5..5fd92ea 100644 --- a/main.py +++ b/main.py @@ -23,7 +23,7 @@ def main(): print("\nWelcome! Please choose an option to proceed:") options = { - "1": "Compute the shortest distance from each site.", + "1": "Conduct site analysis.", "2": "Conduct system analysis.", "3": "Conduct coordination analysis.", } diff --git a/tests/core/system/test_system.py b/tests/core/system/test_system.py index 449ca11..ac3f185 100644 --- a/tests/core/system/test_system.py +++ b/tests/core/system/test_system.py @@ -3,33 +3,36 @@ from core.run.system_analysis import conduct_system_analysis -@pytest.mark.slow +@pytest.mark.fast def test_conduct_system_analysis_nested(): - top_dir_path = "tests/data/system/excel" + top_dir_path = "tests/data/system/20240621_nested_binary_2_unique_elements" cif_ensemble_with_nested = CifEnsemble(top_dir_path, True) conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) - assert False -@pytest.mark.slow +@pytest.mark.fast def test_conduct_system_analysis_binary(): top_dir_path = "tests/data/system/20240611_binary_2_unique_elements" cif_ensemble_with_nested = CifEnsemble(top_dir_path) conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) - assert False -@pytest.mark.slow +@pytest.mark.fast def test_conduct_system_analysis_ternary(): top_dir_path = "tests/data/system/20240612_ternary_only" cif_ensemble_with_nested = CifEnsemble(top_dir_path) conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) - assert False -@pytest.mark.now -def test_conduct_system_analysis_ternary(): +@pytest.mark.fast +def test_conduct_system_analysis_ternary_binary_combined(): top_dir_path = "tests/data/system/20240611_ternary_binary_combined" cif_ensemble_with_nested = CifEnsemble(top_dir_path) conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) - assert False + + +@pytest.mark.now +def test_conduct_system_analysis_ternary_binary_combined_big(): + top_dir_path = "tests/data/system/20240531_ErCoIn_ternary_binary" + cif_ensemble_with_nested = CifEnsemble(top_dir_path) + conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) diff --git a/tests/data/site_test/1644635.cif b/tests/data/site/1644635.cif similarity index 100% rename from tests/data/site_test/1644635.cif rename to tests/data/site/1644635.cif diff --git a/tests/data/site_test/1644636.cif b/tests/data/site/1644636.cif similarity index 100% rename from tests/data/site_test/1644636.cif rename to tests/data/site/1644636.cif diff --git a/tests/data/site_test/250361.cif b/tests/data/site/250361.cif similarity index 100% rename from tests/data/site_test/250361.cif rename to tests/data/site/250361.cif diff --git a/tests/data/site_test/nested_files/1120297.cif b/tests/data/site/nested_files/1120297.cif similarity index 100% rename from tests/data/site_test/nested_files/1120297.cif rename to tests/data/site/nested_files/1120297.cif diff --git a/tests/data/system/excel/1644635.cif b/tests/data/system/20240621_nested_binary_2_unique_elements/1644635.cif similarity index 100% rename from tests/data/system/excel/1644635.cif rename to tests/data/system/20240621_nested_binary_2_unique_elements/1644635.cif diff --git a/tests/data/system/excel/1644636.cif b/tests/data/system/20240621_nested_binary_2_unique_elements/1644636.cif similarity index 100% rename from tests/data/system/excel/1644636.cif rename to tests/data/system/20240621_nested_binary_2_unique_elements/1644636.cif diff --git a/tests/data/system/excel/250361.cif b/tests/data/system/20240621_nested_binary_2_unique_elements/250361.cif similarity index 100% rename from tests/data/system/excel/250361.cif rename to tests/data/system/20240621_nested_binary_2_unique_elements/250361.cif diff --git a/tests/data/system/excel/nested_files/1120297.cif b/tests/data/system/20240621_nested_binary_2_unique_elements/nested_files/1120297.cif similarity index 100% rename from tests/data/system/excel/nested_files/1120297.cif rename to tests/data/system/20240621_nested_binary_2_unique_elements/nested_files/1120297.cif From a26d4eb201a1abf49cb3f315f6c449d665b89bf2 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Fri, 21 Jun 2024 21:15:15 -0400 Subject: [PATCH 20/35] Implement all features --- .../1000761.cif | 125 +++++++ .../1007785.cif | 143 ++++++++ .../1009466.cif | 159 +++++++++ .../1014403.cif | 303 +++++++++++++++++ .../1023040.cif | 303 +++++++++++++++++ .../1122706.cif | 153 +++++++++ .../1140826.cif | 130 ++++++++ .../1142399.cif | 306 +++++++++++++++++ .../1142400.cif | 306 +++++++++++++++++ .../1144392.cif | 304 +++++++++++++++++ .../1147836.cif | 130 ++++++++ .../1152569.cif | 148 +++++++++ .../1152570.cif | 124 +++++++ .../1216492.cif | 142 ++++++++ .../1216494.cif | 303 +++++++++++++++++ .../1228559.cif | 303 +++++++++++++++++ .../1229705.cif | 139 ++++++++ .../1233938.cif | 140 ++++++++ .../1234747.cif | 135 ++++++++ .../1234748.cif | 153 +++++++++ .../1234749.cif | 157 +++++++++ .../1241939.cif | 303 +++++++++++++++++ .../1300872.cif | 129 ++++++++ .../1350124.cif | 313 ++++++++++++++++++ .../1350125.cif | 313 ++++++++++++++++++ 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b/20240531_ErCoIn_ternary_binary_backup/1000761.cif new file mode 100644 index 0000000..98d4c13 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1000761.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1000761 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1000761 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1000761 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~2~ In~4~' +_chemical_formula_sum 'Co2 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1078.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds +; +_journal_coden_ASTM DANND6 +_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' +_journal_year 1989 +_journal_volume ? +_journal_issue 2 +_journal_page_first 37 +_journal_page_last 39 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.85 +_cell_length_b 7.85 +_cell_length_c 3.583 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 191.2 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 3 k 0.2949 0.2517 0.5 1 + In1 In 3 j 0.0744 0.4094 0 1 + In2 In 1 e 0.666667 0.333333 0 1 + Co1 Co 1 d 0.333333 0.666667 0.5 1 + Co2 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1000761 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1007785.cif b/20240531_ErCoIn_ternary_binary_backup/1007785.cif new file mode 100644 index 0000000..9f240ef --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1007785.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1007785 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1007785 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1007785 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Representatives of the Th~2~Ni~17~ and Th~2~Zn~17~ structure types in the (Y,Tb-Lu)-Co-Ga systems +; +_journal_coden_ASTM ICCIC8 +_journal_name_full +'Abstr. 8th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2002 +_journal_volume ? +_journal_page_first 78 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.319 +_cell_length_b 8.319 +_cell_length_c 8.136 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1007785 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1009466.cif b/20240531_ErCoIn_ternary_binary_backup/1009466.cif new file mode 100644 index 0000000..32e053e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1009466.cif @@ -0,0 +1,159 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1009466 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1009466 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1009466 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Sections of ternary diagrams rare earths-indium-tin of R(In~1-x~Sn~x~)~3~ composition +; +_journal_coden_ASTM JTHEA9 +_journal_name_full 'J. Therm. Anal.' +_journal_year 1988 +_journal_volume 34 +_journal_page_first 519 +_journal_page_last 522 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.565 +_cell_length_b 4.565 +_cell_length_c 4.565 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.1 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1009466 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1014403.cif b/20240531_ErCoIn_ternary_binary_backup/1014403.cif new file mode 100644 index 0000000..a844112 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1014403.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1014403 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1014403 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1014403 +_database_code_PDF 04-013-0066 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Co magnetism and the order of the magnetic transition in Er~1-x~Gd~x~Co~2~ Laves phases +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2006 +_journal_volume 99 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1014403 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1023040.cif b/20240531_ErCoIn_ternary_binary_backup/1023040.cif new file mode 100644 index 0000000..c0d6d25 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1023040.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1023040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1023040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1023040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Effect of transition element substitution on the amorphization temperature in the ErCo~2~ C15 Laves compound +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1994 +_journal_volume 209 +_journal_page_first L5 +_journal_page_last L8 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1023040 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1122706.cif b/20240531_ErCoIn_ternary_binary_backup/1122706.cif new file mode 100644 index 0000000..9ba1080 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1122706.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1122706 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1122706 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1122706 +_database_code_PDF 04-013-0698 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Directional metal-hydrogen bonding in interstitial hydrides. III. Structural study of ErCo~3~D~x~ (0 <= x <= 4.3) +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2006 +_journal_volume 179 +_journal_page_first 1041 +_journal_page_last 1052 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.9781 +_cell_length_b 4.9781 +_cell_length_c 24.2459 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.503 0.497 0.08106 1 + Er2 Er 6 c 0 0 0.14016 1 + Co2 Co 6 c 0 0 0.3334 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.027 +_pd_proc_ls_proof_wR_factor 0.035 +_refine_ls_R_I_factor 0.049 + +# End of data set 1122706 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1140826.cif b/20240531_ErCoIn_ternary_binary_backup/1140826.cif new file mode 100644 index 0000000..ab92b15 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1140826.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1140826 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1140826 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1140826 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +'The crystal structure of new ternary rare-earth rich indides RE~8~CoIn~3~' +_journal_coden_ASTM ICCI12 +_journal_name_full +'Abstr. 12th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2013 +_journal_volume ? +_journal_page_first 114 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.1 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 6 c 0.1639 0.8361 0.245 1 + Er1 Er 6 c 0.465 0.535 0.002 1 + Er2 Er 6 c 0.8294 0.1706 0.215 1 + Er3 Er 2 b 0.333333 0.666667 0.379 1 + Co1 Co 2 b 0.333333 0.666667 0.778 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1140826 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1142399.cif b/20240531_ErCoIn_ternary_binary_backup/1142399.cif new file mode 100644 index 0000000..56df5bd --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1142399.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142399 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142399 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142399 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1561 +_cell_length_b 7.1561 +_cell_length_c 7.1561 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0251 +_pd_proc_ls_proof_wR_factor 0.0319 +_refine_ls_R_I_factor ? + +# End of data set 1142399 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1142400.cif b/20240531_ErCoIn_ternary_binary_backup/1142400.cif new file mode 100644 index 0000000..baa9f31 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1142400.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142400 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142400 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142400 +_database_code_PDF 04-021-0182 + +# Entry summary + +_chemical_formula_structural 'Er~0.97~ Co~2~' +_chemical_formula_sum 'Co2 Er0.95' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 280.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1473 +_cell_length_b 7.1473 +_cell_length_c 7.1473 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 0.951 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0148 +_pd_proc_ls_proof_wR_factor 0.0193 +_refine_ls_R_I_factor ? + +# End of data set 1142400 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1144392.cif b/20240531_ErCoIn_ternary_binary_backup/1144392.cif new file mode 100644 index 0000000..1382ecd --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1144392.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1144392 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1144392 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1144392 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +X-ray magnetic circular dichroism study of the decoupling of the magnetic ordering of the Er and Co sublattices in Er~1-x~Y~x~Co~2~ systems +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 11 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1144392 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1147836.cif b/20240531_ErCoIn_ternary_binary_backup/1147836.cif new file mode 100644 index 0000000..046d7a7 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1147836.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 1147836 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1147836 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1147836 +_database_code_PDF 04-025-2813 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.72~' +_chemical_formula_sum 'Co4.72 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1281.7 + +# Bibliographic data + +_publ_section_title +; +Tb~3~Pd~2~, Er~3~Pd~2~ and Er~6~Co~5-x~: Structural variations and bonding in rare-earth-richer binary intermetallics +; +_journal_coden_ASTM ACSCGG +_journal_name_full 'Acta Crystallogr. C' +_journal_year 2018 +_journal_volume 74 +_journal_page_first 991 +_journal_page_last 996 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.3625 +_cell_length_b 11.3625 +_cell_length_c 3.974 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.3 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 6 h 0.15906 0.4416 0.25 1 + Er2 Er 6 h 0.24691 0.22593 0.25 1 + Er1 Er 6 h 0.51457 0.13454 0.25 1 + Co3 Co 2 c 0.333333 0.666667 0.25 1 + Co5 Co 2 b 0 0 0 0.72 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.58 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used 8766 +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 8766 +_diffrn_reflns_theta_min 2.07 +_diffrn_reflns_theta_max 29.61 +_exptl_absorpt_coefficient_mu 64.433 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 434 +_refine_ls_R_factor_gt 0.0355 +_refine_ls_wR_factor_gt 0.0813 + +# End of data set 1147836 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1152569.cif b/20240531_ErCoIn_ternary_binary_backup/1152569.cif new file mode 100644 index 0000000..f61179c --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1152569.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 1152569 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152569 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152569 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2995 +_cell_length_b 9.4049 +_cell_length_c 17.858 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 890.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.49686 1 + In1 In 16 f 0.125 0.46466 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.61 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 1765 +_diffrn_reflns_theta_min 4.56 +_diffrn_reflns_theta_max 33.69 +_exptl_absorpt_coefficient_mu 27.4 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 17 +_refine_ls_number_reflns 300 +_refine_ls_R_factor_gt 0.0226 +_refine_ls_wR_factor_gt 0.0555 + +# End of data set 1152569 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1152570.cif b/20240531_ErCoIn_ternary_binary_backup/1152570.cif new file mode 100644 index 0000000..eb5e07d --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1152570.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-In # CoIn2 lt # 1152570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CoIn~2~,mS24,15 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.337 +_cell_length_b 5.2691 +_cell_length_c 10.0074 +_cell_angle_alpha 90 +_cell_angle_beta 117.803 +_cell_angle_gamma 90 +_cell_volume 435.5 +_cell_formula_units_Z 8 +_space_group_IT_number 15 +_space_group_name_H-M_alt 'C 1 2/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, y, 1/2-z' + 4 'x, -y, 1/2+z' + 5 '1/2+x, 1/2+y, z' + 6 '1/2-x, 1/2-y, -z' + 7 '1/2-x, 1/2+y, 1/2-z' + 8 '1/2+x, 1/2-y, 1/2+z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 f 0.08489 0.1331 0.42616 1 + Co Co 8 f 0.13525 0.36633 0.00649 1 + In1 In 8 f 0.34198 0.11943 0.25431 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.80 +_cell_measurement_temperature 90 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 90 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 7500 +_diffrn_reflns_theta_min 4.59 +_diffrn_reflns_theta_max 33.34 +_exptl_absorpt_coefficient_mu 28.1 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'charge flipping, Fourier synthesis' +_refine_ls_number_parameters 30 +_refine_ls_number_reflns 738 +_refine_ls_R_factor_gt 0.0162 +_refine_ls_wR_factor_gt 0.0362 + +# End of data set 1152570 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1216492.cif b/20240531_ErCoIn_ternary_binary_backup/1216492.cif new file mode 100644 index 0000000..64c5c32 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1216492.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1216492 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216492 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216492 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.322 +_cell_length_b 8.322 +_cell_length_c 8.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.3 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216492 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1216494.cif b/20240531_ErCoIn_ternary_binary_backup/1216494.cif new file mode 100644 index 0000000..11b992f --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1216494.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1216494 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216494 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216494 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216494 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1228559.cif b/20240531_ErCoIn_ternary_binary_backup/1228559.cif new file mode 100644 index 0000000..6277bc7 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1228559.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1228559 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1228559 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1228559 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Low-temperature transport and crystallographic studies of Er(Co~1-x~Si~x~)~2~ and Er(Co~1-x~Ge~x~)~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2002 +_journal_volume 345 +_journal_page_first 54 +_journal_page_last 58 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.153 +_cell_length_b 7.153 +_cell_length_c 7.153 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1228559 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1229705.cif b/20240531_ErCoIn_ternary_binary_backup/1229705.cif new file mode 100644 index 0000000..c2d20e2 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1229705.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1229705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1229705 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1229705 +_database_code_PDF 04-019-1655 + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3109.0 + +# Bibliographic data + +_publ_section_title +; +R~11~Co~4~In~9~ (R= Gd, Tb, Dy, Ho, Er) - The first representatives of Nd~11~Pd~4~In~9~ structure type in R-Co-In systems +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2012 +_journal_volume 53 +_journal_page_first 127 +_journal_page_last 132 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.257 +_cell_length_b 21.4 +_cell_length_c 3.568 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1088.6 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.10262 0.26486 0.5 1 + In2 In 8 q 0.14713 0.07025 0.5 1 + Co1 Co 8 q 0.34731 0.1012 0.5 1 + Er1 Er 8 p 0.2405 0.17214 0 1 + Er2 Er 4 i 0 0.16091 0 1 + Er3 Er 4 i 0 0.37218 0 1 + Er4 Er 4 g 0.30755 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1229705 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1233938.cif b/20240531_ErCoIn_ternary_binary_backup/1233938.cif new file mode 100644 index 0000000..99b8650 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1233938.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1233938 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1233938 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1233938 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM ICCIC6 +_journal_name_full +'Abstr. 6th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 1995 +_journal_volume ? +_journal_page_first 72 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.232 +_cell_length_b 13.232 +_cell_length_c 9.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1595.6 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er4 Er 8 j 0.0462 0.0462 0.2335 1 + Co3 Co 8 j 0.0948 0.0948 0.6004 1 + In5 In 8 j 0.6178 0.6178 0.0899 1 + Co2 Co 8 i 0.25 0.0273 0.0895 1 + In3 In 8 i 0.25 0.0831 0.4062 1 + Er3 Er 8 i 0.25 0.5276 0.733 1 + In4 In 8 i 0.25 0.6346 0.2655 1 + In1 In 8 h 0.403 0.597 0.5 1 + In2 In 8 g 0.3793 0.6207 0 1 + Er1 Er 2 c 0.25 0.25 0.1401 1 + Er2 Er 2 c 0.25 0.25 0.6688 1 + Co1 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type DRON-4.07 +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0296 + +# End of data set 1233938 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1234747.cif b/20240531_ErCoIn_ternary_binary_backup/1234747.cif new file mode 100644 index 0000000..ff0fdb3 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1234747.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1234747 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234747 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234747 +_database_code_PDF 04-022-0674 + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.08 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 6 c 0.1637 0.8363 0.258 1 + Er1 Er 6 c 0.4676 0.5324 0.016 1 + Er2 Er 6 c 0.8233 0.1767 0.222 1 + Er3 Er 2 b 0.333333 0.666667 0.398 1 + Co Co 2 b 0.333333 0.666667 0.796 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADI P' +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 55 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 110 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0434 +_pd_proc_ls_proof_wR_factor 0.0489 +_refine_ls_R_I_factor 0.0292 + +# End of data set 1234747 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1234748.cif b/20240531_ErCoIn_ternary_binary_backup/1234748.cif new file mode 100644 index 0000000..a882038 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1234748.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1234748 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234748 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234748 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.99 +_cell_length_b 4.99 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 523.6 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234748 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1234749.cif b/20240531_ErCoIn_ternary_binary_backup/1234749.cif new file mode 100644 index 0000000..05b4b2b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1234749.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er-In # ErCo2.68In0.32 # 1234749 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234749 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234749 +_database_code_PDF 04-020-2183 + +# Entry summary + +_chemical_formula_structural 'Er Co~2.68~ In~0.32~' +_chemical_formula_sum 'Co2.68 Er In0.32' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 361.9 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.17 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Co1A Co 18 h 0.5002 0.4998 0.0829 0.893 +In1B In 18 h 0.5002 0.4998 0.0829 0.107 +Er1 Er 6 c 0 0 0.1414 1 +Co2A Co 6 c 0 0 0.3336 0.893 +In2B In 6 c 0 0 0.3336 0.107 +Co3A Co 3 b 0 0 0.5 0.893 +In3B In 3 b 0 0 0.5 0.107 +Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.46 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234749 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1241939.cif b/20240531_ErCoIn_ternary_binary_backup/1241939.cif new file mode 100644 index 0000000..a1947e4 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1241939.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1241939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1241939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1241939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydrogen sorption properties of some RM~2-x~M~x~' and RM~2-x~Al~x~ (R= Y, Gd, Tb, Er, Ho; M= Mn, Fe, Co, Ni) Laves phase ternary compounds +; +_journal_coden_ASTM CCACAA +_journal_name_full 'Croat. Chem. Acta' +_journal_year 2009 +_journal_volume 82 +_journal_page_first 469 +_journal_page_last 476 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1241939 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1300872.cif b/20240531_ErCoIn_ternary_binary_backup/1300872.cif new file mode 100644 index 0000000..9f92ece --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1300872.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1350124.cif b/20240531_ErCoIn_ternary_binary_backup/1350124.cif new file mode 100644 index 0000000..2e5d663 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1350124.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co1.97 Er0.99' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.159 +_cell_length_b 7.159 +_cell_length_c 7.159 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.9 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.986 + Er Er 8 b 0.375 0.375 0.375 0.986 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350124 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1350125.cif b/20240531_ErCoIn_ternary_binary_backup/1350125.cif new file mode 100644 index 0000000..93babe3 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1350125.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350125 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350125 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350125 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.96~ Co~2~' +_chemical_formula_sum 'Co1.97 Er0.96' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 278.4 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.987 + Er Er 8 b 0.375 0.375 0.375 0.957 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350125 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1350126.cif b/20240531_ErCoIn_ternary_binary_backup/1350126.cif new file mode 100644 index 0000000..bd907c9 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1350126.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350126 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350126 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350126 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.94~ Co~2~' +_chemical_formula_sum 'Co1.98 Er0.94' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 275.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.988 + Er Er 8 b 0.375 0.375 0.375 0.936 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.98 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350126 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1350127.cif b/20240531_ErCoIn_ternary_binary_backup/1350127.cif new file mode 100644 index 0000000..c0fa4bb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1350127.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350127 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350127 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350127 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.92~ Co~2~' +_chemical_formula_sum 'Co1.99 Er0.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 271.7 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.993 + Er Er 8 b 0.375 0.375 0.375 0.904 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350127 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1350128.cif b/20240531_ErCoIn_ternary_binary_backup/1350128.cif new file mode 100644 index 0000000..8c85345 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1350128.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350128 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350128 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350128 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~2~' +_chemical_formula_sum 'Co1.73 Er0.83' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 260.0 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.865 + Er Er 8 b 0.375 0.375 0.375 0.832 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.45 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350128 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1410412.cif b/20240531_ErCoIn_ternary_binary_backup/1410412.cif new file mode 100644 index 0000000..3a7658a --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1410412.cif @@ -0,0 +1,132 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1410412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1410412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1410412 +_database_code_PDF 04-010-4722 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2002 +_journal_volume 165 +_journal_page_first 100 +_journal_page_last 110 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8343 +_cell_length_b 6.8343 +_cell_length_c 7.0922 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.3 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.3454 0.3454 0.2551 1 + Co Co 4 f 0.15 0.15 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Siemens SMART' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3109 +_diffrn_reflns_theta_min 4.15 +_diffrn_reflns_theta_max 31.5 +_exptl_absorpt_coefficient_mu 25.237 +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters ? +_refine_ls_number_reflns 275 +_refine_ls_R_factor_gt 0.0287 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1410412 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1421162.cif b/20240531_ErCoIn_ternary_binary_backup/1421162.cif new file mode 100644 index 0000000..66de110 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1421162.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 1421162 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1421162 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1421162 +_database_code_PDF 04-013-4430 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1636 + +# Bibliographic data + +_publ_section_title +'Single Crystal Structure Investigation of Some Phases in Er-Co-Si System' +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2006 +_journal_volume 47 +_journal_page_first 41 +_journal_page_last 46 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 35.91 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.2 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5006 0.4994 0.1096 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.0519 1 + Er2 Er 6 c 0 0 0.1486 1 + Co3 Co 6 c 0 0 0.2782 1 + Co4 Co 6 c 0 0 0.3882 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 4.77 +_diffrn_reflns_theta_max 25.12 +_exptl_absorpt_coefficient_mu 54.261 +_exptl_absorpt_correction_type 'analytical and empirical' +_computing_structure_solution 'direct methods' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 203 +_refine_ls_R_factor_gt 0.0483 +_refine_ls_wR_factor_gt 0.1219 + +# End of data set 1421162 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1531509.cif b/20240531_ErCoIn_ternary_binary_backup/1531509.cif new file mode 100644 index 0000000..6be37c6 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1531509.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1531509 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1531509 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1531509 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetoelastic anomalies of an Er~2~Co~17~ single crystal in high magnetic fields +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2011 +_journal_volume 83 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.121 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1531509 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1538436.cif b/20240531_ErCoIn_ternary_binary_backup/1538436.cif new file mode 100644 index 0000000..5727361 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1538436.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1538436 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1538436 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1538436 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type RuIn~3~,tP16,118 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds +; +_journal_coden_ASTM MATEG9 +_journal_name_full Materials +_journal_year 2020 +_journal_volume 13 +_journal_page_first 1 +_journal_page_last 22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.817 +_cell_length_b 6.817 +_cell_length_c 7.088 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 329.4 +_cell_formula_units_Z 4 +_space_group_IT_number 118 +_space_group_name_H-M_alt 'P -4 n 2' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2+z' + 3 '-x, -y, z' + 4 '1/2-y, 1/2-x, 1/2-z' + 5 '-y, x, -z' + 6 '1/2+x, 1/2-y, 1/2+z' + 7 '1/2+y, 1/2+x, 1/2-z' + 8 'y, -x, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 i 0.343 0.149 0.509 1 + Co1 Co 4 f 0.15 0.35 0.25 1 + In2 In 4 e 0 0 0.237 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1538436 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1604832.cif b/20240531_ErCoIn_ternary_binary_backup/1604832.cif new file mode 100644 index 0000000..f7f21de --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1604832.cif @@ -0,0 +1,141 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1604832 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1604832 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1604832 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'High-field moment reorientation in Er~2~Co~17~' +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.314 +_cell_length_b 8.314 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1604832 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1607496.cif b/20240531_ErCoIn_ternary_binary_backup/1607496.cif new file mode 100644 index 0000000..5333aec --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1607496.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1607496 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1607496 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1607496 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Structure, magnetic and magnetothermal properties of the non-stoichiometric ErCo~2~Mn~x~ alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2016 +_journal_volume 680 +_journal_page_first 359 +_journal_page_last 365 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.16 +_cell_length_b 7.16 +_cell_length_c 7.16 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1607496 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1611498.cif b/20240531_ErCoIn_ternary_binary_backup/1611498.cif new file mode 100644 index 0000000..a833b9d --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1611498.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1611498 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1611498 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1611498 +_database_code_PDF 04-008-0954 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Changeover in the order of the magnetic phase transition in the intermetallic compounds (Er~1-x~Tb~x~)Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 279 +_journal_page_first 117 +_journal_page_last 122 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.161 +_cell_length_b 7.161 +_cell_length_c 7.161 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1611498 + diff --git a/tests/core/coordination/data/URhIn.cif b/20240531_ErCoIn_ternary_binary_backup/1634753.cif similarity index 61% rename from tests/core/coordination/data/URhIn.cif rename to 20240531_ErCoIn_ternary_binary_backup/1634753.cif index 433e233..1b50a8c 100644 --- a/tests/core/coordination/data/URhIn.cif +++ b/20240531_ErCoIn_ternary_binary_backup/1634753.cif @@ -1,51 +1,53 @@ ############################################################################## # # -# In-Rh-U # URhIn rt # 380981 # +# Co-Er-In # ErCoIn5 # 1634753 # # # ############################################################################## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # +# Release 2023/24 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # # # # This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # +# Hunter College - City University of New York # # # ############################################################################## -data_380981 -_audit_creation_date 2023-07-02 +data_1634753 +_audit_creation_date 2024-03-05 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 380981 -_database_code_PDF 04-002-7389 +#_database_code_PCD 1634753 +_database_code_PDF 04-019-3728 # Entry summary -_chemical_formula_structural 'U Rh In' -_chemical_formula_sum 'In Rh U' +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type ZrNiAl,hP9,189 -_chemical_formula_weight 455.8 +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 # Bibliographic data _publ_section_title -'Magnetic structures of some UTM compounds' +; +Magnetic and transport properties of RCoIn~5~ (R= Pr, Nd) and RCoGa~5~ (R= Tb-Tm) +; _journal_coden_ASTM JMMMDC _journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1995 -_journal_volume 140/144 -_journal_page_first 1377 -_journal_page_last 1378 +_journal_year 2006 +_journal_volume 307 +_journal_page_first 301 +_journal_page_last 307 _journal_language English loop_ _publ_author_name @@ -56,39 +58,43 @@ loop_ # Standardized crystallographic data -_cell_length_a 7.476 -_cell_length_b 7.476 -_cell_length_c 3.881 +_cell_length_a 4.1845 +_cell_length_b 4.1845 +_cell_length_c 6.7539 _cell_angle_alpha 90 _cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 187.9 -_cell_formula_units_Z 3 -_space_group_IT_number 189 -_space_group_name_H-M_alt 'P -6 2 m' +_cell_angle_gamma 90 +_cell_volume 118.3 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x, -x+y, -z' - 5 '-x, -x+y, z' - 6 '-y, x-y, -z' - 7 '-y, x-y, z' - 8 'x, y, -z' - 9 'x-y, -y, -z' - 10 'x-y, -y, z' - 11 'y, x, -z' - 12 'y, x, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' # Atomic positions taken from type-defining entry loop_ _atom_type_symbol In - U - Rh + Co + Er loop_ _atom_site_label _atom_site_type_symbol @@ -98,17 +104,17 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - In1 In 3 g 0.2505 0 0.5 1 - U1 U 3 f 0.5925 0 0 1 - Rh1 Rh 2 d 0.333333 0.666667 0.5 1 - Rh2 Rh 1 a 0 0 0 1 + In1 In 4 i 0 0.5 0.312 1 + In2 In 1 c 0.5 0.5 0 1 + Co1 Co 1 b 0 0 0.5 1 + Er1 Er 1 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.09 +_exptl_crystal_density_diffrn 11.24 _cell_measurement_temperature ? -_cell_measurement_radiation neutrons +_cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device 'automatic diffractometer' @@ -123,5 +129,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 380981 +# End of data set 1634753 diff --git a/20240531_ErCoIn_ternary_binary_backup/1644632.cif b/20240531_ErCoIn_ternary_binary_backup/1644632.cif new file mode 100644 index 0000000..5f11656 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1644632.cif @@ -0,0 +1,309 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644632 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1115 +_cell_length_b 7.1115 +_cell_length_c 7.1115 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 359.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.53 +_cell_measurement_temperature 290 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0472 +_pd_proc_ls_proof_wR_factor 0.0521 +_refine_ls_R_I_factor ? + +# End of data set 1644632 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1644633.cif b/20240531_ErCoIn_ternary_binary_backup/1644633.cif new file mode 100644 index 0000000..e1b00c9 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1644633.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644633 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644633 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644633 +_database_code_PDF 04-022-4080 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0713 +_cell_length_b 7.0713 +_cell_length_c 7.0713 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 353.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.71 +_cell_measurement_temperature 290 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0538 +_pd_proc_ls_proof_wR_factor 0.0603 +_refine_ls_R_I_factor ? + +# End of data set 1644633 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1644634.cif b/20240531_ErCoIn_ternary_binary_backup/1644634.cif new file mode 100644 index 0000000..c2133cb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1644634.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644634 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644634 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644634 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0492 +_cell_length_b 7.0492 +_cell_length_c 7.0492 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.81 +_cell_measurement_temperature 290 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0573 +_pd_proc_ls_proof_wR_factor 0.0628 +_refine_ls_R_I_factor ? + +# End of data set 1644634 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1644635.cif b/20240531_ErCoIn_ternary_binary_backup/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1644636.cif b/20240531_ErCoIn_ternary_binary_backup/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1644637.cif b/20240531_ErCoIn_ternary_binary_backup/1644637.cif new file mode 100644 index 0000000..e9d53d0 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1644637.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644637 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644637 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644637 +_database_code_PDF 04-022-4081 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0337 +_cell_length_b 5.0337 +_cell_length_c 12.027 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 263.9 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.378 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.76 +_cell_measurement_temperature 10 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0593 +_pd_proc_ls_proof_wR_factor 0.0642 +_refine_ls_R_I_factor ? + +# End of data set 1644637 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1701135.cif b/20240531_ErCoIn_ternary_binary_backup/1701135.cif new file mode 100644 index 0000000..bc2e46c --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1701135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1701135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1701135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1701135 +_database_code_PDF 04-008-2245 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the compounds RIn~3~ in rare earth metal-indium systems' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1964 +_journal_volume 9 +_journal_page_first 218 +_journal_page_last 220 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.559 +_cell_length_b 4.559 +_cell_length_c 4.559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.8 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1701135 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1710931.cif b/20240531_ErCoIn_ternary_binary_backup/1710931.cif new file mode 100644 index 0000000..f060601 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1710931.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1710931 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1710931 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1710931 +_database_code_PDF 04-012-3303 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +'Synthesis, Structure and Magnetism of ErCoIn~5~' +_journal_coden_ASTM MRSPDH +_journal_name_full 'Mater. Res. Soc. Symp. Proc.' +_journal_year 2005 +_journal_volume 848 +_journal_page_first 121 +_journal_page_last 126 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.54 +_cell_length_b 4.54 +_cell_length_c 7.397 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 152.5 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 4 i 0 0.5 0.30474 1 + In1 In 1 c 0.5 0.5 0 1 + Co Co 1 b 0 0 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.72 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 298(2) +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Nonius KAPPA' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 753 +_diffrn_reflns_theta_min 2.75 +_diffrn_reflns_theta_max 29.88 +_exptl_absorpt_coefficient_mu 34.670 +_exptl_absorpt_correction_type yes +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.0254 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1710931 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1727244.cif b/20240531_ErCoIn_ternary_binary_backup/1727244.cif new file mode 100644 index 0000000..a9c6050 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1727244.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1727244 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1727244 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1727244 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Co magnetism and related phenomena in the Er(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1998 +_journal_volume 182 +_journal_page_first 143 +_journal_page_last 151 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1727244 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1729124.cif b/20240531_ErCoIn_ternary_binary_backup/1729124.cif new file mode 100644 index 0000000..04a4522 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1729124.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1729124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1729124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1729124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Temperature-induced itinerant-electron metamagnetism in intermetallic compounds RCo~3~ +; +_journal_coden_ASTM VMUFAO +_journal_name_full 'Vestn. Mosk. Univ., Ser. 3' +_journal_year 2011 +_journal_volume ? +_journal_issue 6 +_journal_page_first 19 +_journal_page_last 26 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.98 +_cell_length_b 4.98 +_cell_length_c 24.263 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.87 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1729124 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1802965.cif b/20240531_ErCoIn_ternary_binary_backup/1802965.cif new file mode 100644 index 0000000..4ea1028 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1802965.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1802965 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1802965 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1802965 +_database_code_PDF 04-008-5221 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetism and related phenomena in RE(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1997 +_journal_volume 262/263 +_journal_page_first 141 +_journal_page_last 146 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1802965 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1803318.cif b/20240531_ErCoIn_ternary_binary_backup/1803318.cif new file mode 100644 index 0000000..36dfbc6 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1803318.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co2In3 # 1803318 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803318 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803318 +_database_code_PDF 04-008-5411 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~2~ In~3~' +_chemical_formula_sum 'Co2 Er14 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 +_chemical_formula_weight 2804.0 + +# Bibliographic data + +_publ_section_title +; +Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) +; +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1992 +_journal_volume 37 +_journal_page_first 178 +_journal_page_last 180 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.413 +_cell_length_b 9.413 +_cell_length_c 22.793 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2019.6 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 16 h 0.0625 0.0658 0.3955 1 + Er2 Er 8 g 0.25 0.0603 0.0314 1 + In1 In 8 g 0.25 0.0907 0.6445 1 + Co1 Co 8 g 0.25 0.5354 0.3114 1 + Er3 Er 8 g 0.25 0.5467 0.1955 1 + Er4 Er 8 g 0.25 0.5595 0.5155 1 + Er5 Er 8 f 0.5612 0.4388 0.25 1 + Er6 Er 4 d 0.25 0.25 0.2873 1 + Er7 Er 4 c 0.75 0.25 0.1457 1 + In2 In 4 c 0.75 0.25 0.5928 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803318 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1803512.cif b/20240531_ErCoIn_ternary_binary_backup/1803512.cif new file mode 100644 index 0000000..62953a6 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1803512.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1803512 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803512 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803512 +_database_code_PDF 04-008-5521 + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 280 +_journal_page_first 199 +_journal_page_last 203 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.253 +_cell_length_b 13.253 +_cell_length_c 9.078 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1594.5 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 j 0.0462 0.0462 0.2334 1 + Co1 Co 8 j 0.0948 0.0948 0.6003 1 + In1 In 8 j 0.618 0.618 0.0899 1 + Co2 Co 8 i 0.25 0.0272 0.0899 1 + In2 In 8 i 0.25 0.0824 0.406 1 + Er2 Er 8 i 0.25 0.5277 0.7324 1 + In3 In 8 i 0.25 0.6346 0.2659 1 + In4 In 8 h 0.4036 0.5964 0.5 1 + In5 In 8 g 0.3793 0.6207 0 1 + Er3 Er 2 c 0.25 0.25 0.1382 1 + Er4 Er 2 c 0.25 0.25 0.6696 1 + Co3 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803512 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1814810.cif b/20240531_ErCoIn_ternary_binary_backup/1814810.cif new file mode 100644 index 0000000..1f0a542 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1814810.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co3In3 # 1814810 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1814810 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1814810 +_database_code_PDF 04-013-9175 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~3~ In~3~' +_chemical_formula_sum 'Co2.89 Er13.83 In3.10' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 +_chemical_formula_weight 2862.9 + +# Bibliographic data + +_publ_section_title +'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' +_journal_coden_ASTM ZNBSEN +_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' +_journal_year 2006 +_journal_volume 61 +_journal_page_first 23 +_journal_page_last 28 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.41 +_cell_length_b 9.41 +_cell_length_c 22.742 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2013.8 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er7 Er 16 h 0.06284 0.06662 0.39495 1 +Er6 Er 8 g 0.25 0.06066 0.03266 1 +In2 In 8 g 0.25 0.0901 0.64526 1 +Co1 Co 8 g 0.25 0.5328 0.3122 0.91 +Er3 Er 8 g 0.25 0.54687 0.1953 1 +Er4 Er 8 g 0.25 0.56014 0.5156 1 +Er5 Er 8 f 0.56196 0.43804 0.25 1 +Er2 Er 4 d 0.25 0.25 0.28601 1 +Co2 Co 4 d 0.25 0.25 0.448 1 +Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) +In13B In 4 c 0.75 0.25 0.14542 0.17(2) +In13A In 4 c 0.75 0.25 0.59339 0.93(3) +Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 29132 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 36 +_exptl_absorpt_coefficient_mu 63.3 +_exptl_absorpt_correction_type numerical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 65 +_refine_ls_number_reflns 2450 +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt 0.135 + +# End of data set 1814810 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1816808.cif b/20240531_ErCoIn_ternary_binary_backup/1816808.cif new file mode 100644 index 0000000..0187738 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1816808.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1816808 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1816808 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1816808 +_database_code_PDF 04-013-9985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Low-field magnetic-properties of ErCo~2~ intermetallic compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2006 +_journal_volume 424 +_journal_page_first 60 +_journal_page_last 66 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1553 +_cell_length_b 7.1553 +_cell_length_c 7.1553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1816808 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1818414.cif b/20240531_ErCoIn_ternary_binary_backup/1818414.cif new file mode 100644 index 0000000..a4ff59d --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1818414.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Co-Er-In # Er6Co2.19In0.81 # 1818414 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1818414 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1818414 +_database_code_PDF 04-015-3197 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~2.19~ In~0.81~' +_chemical_formula_sum 'Co2.18 Er6 In0.82' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~2~Ga,oI36,71 +_chemical_formula_weight 1225.6 + +# Bibliographic data + +_publ_section_title +'Syntheses and Structure of Er~6~Co~2.19(1)~In~0.81(1)~' +_journal_coden_ASTM MOCMB7 +_journal_name_full 'Monatsh. Chem.' +_journal_year 2007 +_journal_volume 138 +_journal_page_first 101 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.343 +_cell_length_b 9.364 +_cell_length_c 9.854 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 862.1 +_cell_formula_units_Z 4 +_space_group_IT_number 71 +_space_group_name_H-M_alt 'I m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, 1/2+z' + 10 '1/2-x, 1/2-y, 1/2-z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, 1/2+z' + 14 '1/2+x, 1/2-y, 1/2-z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er1 Er 8 n 0.28517 0.18704 0 1 +Er2 Er 8 m 0.30039 0 0.3154 1 +Er3 Er 8 l 0 0.20469 0.2292 1 +Co1 Co 4 j 0.5 0 0.1132 1 +Co3 Co 4 g 0 0.3738 0 1 +In2 In 2 c 0.5 0.5 0 1 +In13A In 2 a 0 0 0 0.64(1) +Co13B Co 2 a 0 0 0 0.36(1) + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used 25 +_diffrn_ambient_temperature 295 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 6494 +_diffrn_reflns_theta_min 3 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 64.0 +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 35 +_refine_ls_number_reflns 892 +_refine_ls_R_factor_gt 0.0250 +_refine_ls_wR_factor_gt 0.0540 + +# End of data set 1818414 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1819605.cif b/20240531_ErCoIn_ternary_binary_backup/1819605.cif new file mode 100644 index 0000000..dda0f8c --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1819605.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819605 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819605 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819605 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Experimental evidence of pressure-induced suppression of the cobalt magnetic moment in ErCo~2~ +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819605 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1819774.cif b/20240531_ErCoIn_ternary_binary_backup/1819774.cif new file mode 100644 index 0000000..703710e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1819774.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819774 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819774 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819774 +_database_code_PDF 04-015-2451 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Measurement of pressure effects on the magnetic and the magnetocaloric properties of the intermetallic compounds DyCo~2~ and Er(Co~1-x~Si~x~)~2~ +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 2007 +_journal_volume 19 +_journal_page_first 1 +_journal_page_last 10 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.135 +_cell_length_b 7.135 +_cell_length_c 7.135 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.43 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819774 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1822246.cif b/20240531_ErCoIn_ternary_binary_backup/1822246.cif new file mode 100644 index 0000000..6b023a4 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1822246.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1822246 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1822246 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1822246 +_database_code_PDF 04-016-4845 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Isothermal section at 773 K of the Gd-Er-Co ternary system' +_journal_coden_ASTM IJMRFV +_journal_name_full 'Int. J. Mater. Res.' +_journal_year 2008 +_journal_volume 99 +_journal_page_first 257 +_journal_page_last 260 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1599 +_cell_length_b 7.1599 +_cell_length_c 7.1599 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature 300 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1822246 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1823158.cif b/20240531_ErCoIn_ternary_binary_backup/1823158.cif new file mode 100644 index 0000000..ede4a13 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1823158.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823158 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823158 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823158 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in Er(Co~1-x~Fe~x~)~2~ Laves phase: Magnetic measurements and Mossbauer spectroscopy study +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1578 +_cell_length_b 7.1578 +_cell_length_c 7.1578 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823158 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1823161.cif b/20240531_ErCoIn_ternary_binary_backup/1823161.cif new file mode 100644 index 0000000..7c352a3 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1823161.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823161 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823161 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823161 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disorder in Ti doped ErCo~2~: High-magnetic-field study' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823161 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1825900.cif b/20240531_ErCoIn_ternary_binary_backup/1825900.cif new file mode 100644 index 0000000..cccd5fe --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1825900.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1825900 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1825900 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1825900 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behaviour and experimental study of the magnetocaloric effect in the pseudobinary Laves phase Er~1-x~Dy~x~Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 3907 +_journal_page_last 3912 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1825900 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1826128.cif b/20240531_ErCoIn_ternary_binary_backup/1826128.cif new file mode 100644 index 0000000..064407d --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1826128.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Er-In # Er2In # 1826128 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1826128 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1826128 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +'Large reversible magnetocaloric effect in Er~2~In compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 2602 +_journal_page_last 2605 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2909 +_cell_length_b 5.2909 +_cell_length_c 6.6373 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 160.9 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1826128 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1826964.cif b/20240531_ErCoIn_ternary_binary_backup/1826964.cif new file mode 100644 index 0000000..dac7c74 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1826964.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co17 rhom # 1826964 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1826964 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1826964 +_database_code_PDF 04-020-6377 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Zn~17~Th~2~,hR57,166 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structure, exchange interactions and magnetic anisotropy of Er~2~Co~17-x~Ga~x~ (x= 0-8) compounds +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 1998 +_journal_volume 10 +_journal_page_first 4477 +_journal_page_last 4487 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.315 +_cell_length_b 8.315 +_cell_length_c 12.203 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 730.7 +_cell_formula_units_Z 3 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.16667 1 + Co2 Co 18 f 0.33333 0 0 1 + Co3 Co 9 d 0.5 0 0.5 1 + Co4 Co 6 c 0 0 0.097 1 + Er1 Er 6 c 0 0 0.33333 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1826964 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1828421.cif b/20240531_ErCoIn_ternary_binary_backup/1828421.cif new file mode 100644 index 0000000..46d17e3 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1828421.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828421 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828421 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828421 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disordered in Ti doped ErCo~2~ alloys: Griffiths-like behavior' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2012 +_journal_volume 324 +_journal_page_first 3313 +_journal_page_last 3322 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.5418 +_pd_proc_wavelength 1.5418 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828421 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1828453.cif b/20240531_ErCoIn_ternary_binary_backup/1828453.cif new file mode 100644 index 0000000..6458f60 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1828453.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Itinerant-electron metamagnetism of magnetocaloric material ErCo~2~ and their borides +; +_journal_coden_ASTM JPCSDZ +_journal_name_full 'J. Phys. Conf. Ser.' +_journal_year 2012 +_journal_volume 400 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.124 +_cell_length_b 7.124 +_cell_length_c 7.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.48 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828453 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1840445.cif b/20240531_ErCoIn_ternary_binary_backup/1840445.cif new file mode 100644 index 0000000..6458dc4 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1840445.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1840445 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1840445 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1840445 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3108.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds +; +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2021 +_journal_volume 130 +_journal_page_first 1 +_journal_page_last 7 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.264 +_cell_length_b 21.388 +_cell_length_c 3.5727 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1090 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.104 0.263 0.5 1 + In2 In 8 q 0.15 0.071 0.5 1 + Co Co 8 q 0.342 0.101 0.5 1 + Er1 Er 8 p 0.246 0.17 0 1 + Er2 Er 4 i 0 0.16 0 1 + Er3 Er 4 i 0 0.374 0 1 + Er4 Er 4 g 0.31 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'PANalytical Empyrean' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 65 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 130 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0439 + +# End of data set 1840445 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1920543.cif b/20240531_ErCoIn_ternary_binary_backup/1920543.cif new file mode 100644 index 0000000..71ecf61 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1920543.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er2CoIn8 # 1920543 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1920543 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1920543 +_database_code_PDF 04-022-6747 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co In~8~' +_chemical_formula_sum 'Co Er2 In8' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~2~CoGa~8~,tP11,123 +_chemical_formula_weight 1312.0 + +# Bibliographic data + +_publ_section_title +; +Crystalline structures of compounds RCoIn~5~ (R= Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R~2~CoIn~8~ (R= Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1989 +_journal_volume ? +_journal_issue 1 +_journal_page_first 213 +_journal_page_last 215 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.56 +_cell_length_b 4.56 +_cell_length_c 11.958 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 248.6 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.1189 1 + In2 In 2 h 0.5 0.5 0.2933 1 + Er1 Er 2 g 0 0 0.3093 1 + In3 In 2 e 0 0.5 0.5 1 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.76 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1920543 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1925389.cif b/20240531_ErCoIn_ternary_binary_backup/1925389.cif new file mode 100644 index 0000000..8787f65 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1925389.cif @@ -0,0 +1,213 @@ +############################################################################## +# # +# Co-Er-In # ErCo4In # 1925389 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1925389 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1925389 +_database_code_PDF 04-022-6842 + +# Entry summary + +_chemical_formula_structural 'Er Co~4~ In' +_chemical_formula_sum 'Co4 Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~4~Sn,cF24,216 +_chemical_formula_weight 517.8 + +# Bibliographic data + +_publ_section_title +; +New ternary compounds with indium, rare-earth and 3d metals with MgCu~4~Sn and ZrNiAl type structure +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 1988 +_journal_volume 29 +_journal_page_first 32 +_journal_page_last 34 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.049 +_cell_length_b 7.049 +_cell_length_c 7.049 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 4 +_space_group_IT_number 216 +_space_group_name_H-M_alt 'F -4 3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, z' + 3 '-x, -z, y' + 4 '-x, y, -z' + 5 '-x, z, -y' + 6 '-y, -x, z' + 7 '-y, -z, x' + 8 '-y, x, -z' + 9 '-y, z, -x' + 10 '-z, -x, y' + 11 '-z, -y, x' + 12 '-z, x, -y' + 13 '-z, y, -x' + 14 'x, -y, -z' + 15 'x, -z, -y' + 16 'x, z, y' + 17 'y, -x, -z' + 18 'y, -z, -x' + 19 'y, x, z' + 20 'y, z, x' + 21 'z, -x, -y' + 22 'z, -y, -x' + 23 'z, x, y' + 24 'z, y, x' + 25 'x, 1/2+y, 1/2+z' + 26 '-x, 1/2-y, 1/2+z' + 27 '-x, 1/2-z, 1/2+y' + 28 '-x, 1/2+y, 1/2-z' + 29 '-x, 1/2+z, 1/2-y' + 30 '-y, 1/2-x, 1/2+z' + 31 '-y, 1/2-z, 1/2+x' + 32 '-y, 1/2+x, 1/2-z' + 33 '-y, 1/2+z, 1/2-x' + 34 '-z, 1/2-x, 1/2+y' + 35 '-z, 1/2-y, 1/2+x' + 36 '-z, 1/2+x, 1/2-y' + 37 '-z, 1/2+y, 1/2-x' + 38 'x, 1/2-y, 1/2-z' + 39 'x, 1/2-z, 1/2-y' + 40 'x, 1/2+z, 1/2+y' + 41 'y, 1/2-x, 1/2-z' + 42 'y, 1/2-z, 1/2-x' + 43 'y, 1/2+x, 1/2+z' + 44 'y, 1/2+z, 1/2+x' + 45 'z, 1/2-x, 1/2-y' + 46 'z, 1/2-y, 1/2-x' + 47 'z, 1/2+x, 1/2+y' + 48 'z, 1/2+y, 1/2+x' + 49 '1/2+x, y, 1/2+z' + 50 '1/2-x, -y, 1/2+z' + 51 '1/2-x, -z, 1/2+y' + 52 '1/2-x, y, 1/2-z' + 53 '1/2-x, z, 1/2-y' + 54 '1/2-y, -x, 1/2+z' + 55 '1/2-y, -z, 1/2+x' + 56 '1/2-y, x, 1/2-z' + 57 '1/2-y, z, 1/2-x' + 58 '1/2-z, -x, 1/2+y' + 59 '1/2-z, -y, 1/2+x' + 60 '1/2-z, x, 1/2-y' + 61 '1/2-z, y, 1/2-x' + 62 '1/2+x, -y, 1/2-z' + 63 '1/2+x, -z, 1/2-y' + 64 '1/2+x, z, 1/2+y' + 65 '1/2+y, -x, 1/2-z' + 66 '1/2+y, -z, 1/2-x' + 67 '1/2+y, x, 1/2+z' + 68 '1/2+y, z, 1/2+x' + 69 '1/2+z, -x, 1/2-y' + 70 '1/2+z, -y, 1/2-x' + 71 '1/2+z, x, 1/2+y' + 72 '1/2+z, y, 1/2+x' + 73 '1/2+x, 1/2+y, z' + 74 '1/2-x, 1/2-y, z' + 75 '1/2-x, 1/2-z, y' + 76 '1/2-x, 1/2+y, -z' + 77 '1/2-x, 1/2+z, -y' + 78 '1/2-y, 1/2-x, z' + 79 '1/2-y, 1/2-z, x' + 80 '1/2-y, 1/2+x, -z' + 81 '1/2-y, 1/2+z, -x' + 82 '1/2-z, 1/2-x, y' + 83 '1/2-z, 1/2-y, x' + 84 '1/2-z, 1/2+x, -y' + 85 '1/2-z, 1/2+y, -x' + 86 '1/2+x, 1/2-y, -z' + 87 '1/2+x, 1/2-z, -y' + 88 '1/2+x, 1/2+z, y' + 89 '1/2+y, 1/2-x, -z' + 90 '1/2+y, 1/2-z, -x' + 91 '1/2+y, 1/2+x, z' + 92 '1/2+y, 1/2+z, x' + 93 '1/2+z, 1/2-x, -y' + 94 '1/2+z, 1/2-y, -x' + 95 '1/2+z, 1/2+x, y' + 96 '1/2+z, 1/2+y, x' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 e 0.625 0.625 0.625 1 + In1 In 4 c 0.25 0.25 0.25 1 + Er1 Er 4 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1925389 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1929933.cif b/20240531_ErCoIn_ternary_binary_backup/1929933.cif new file mode 100644 index 0000000..267f694 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1929933.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1929933 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1929933 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1929933 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Low temperature properties of some RIn~3~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2009 +_journal_volume 472 +_journal_page_first 24 +_journal_page_last 29 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5658 +_cell_length_b 4.5658 +_cell_length_c 4.5658 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.2 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1929933 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1952570.cif b/20240531_ErCoIn_ternary_binary_backup/1952570.cif new file mode 100644 index 0000000..4f17d87 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1952570.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1952570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1952570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1952570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2017 +_journal_volume 439 +_journal_page_first 269 +_journal_page_last 276 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1952570 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1955106.cif b/20240531_ErCoIn_ternary_binary_backup/1955106.cif new file mode 100644 index 0000000..8aceebf --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1955106.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1955106 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955106 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955106 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic phase transition in Ti-doped ErCo~2~ alloys' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2008 +_journal_volume 464 +_journal_page_first 51 +_journal_page_last 57 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955106 + diff --git a/20240531_ErCoIn_ternary_binary_backup/1955204.cif b/20240531_ErCoIn_ternary_binary_backup/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/core/coordination/data/Er3Co2In4.cif b/20240531_ErCoIn_ternary_binary_backup/1956508.cif similarity index 100% rename from tests/core/coordination/data/Er3Co2In4.cif rename to 20240531_ErCoIn_ternary_binary_backup/1956508.cif diff --git a/20240531_ErCoIn_ternary_binary_backup/250361.cif b/20240531_ErCoIn_ternary_binary_backup/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/20240531_ErCoIn_ternary_binary_backup/250453.cif b/20240531_ErCoIn_ternary_binary_backup/250453.cif new file mode 100644 index 0000000..8b1339c --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/250453.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 250453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The crystal structures of the rare-earth compounds of the form R~2~Ni~17~, R~2~Co~17~ and R~2~Fe~17~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1966 +_journal_volume 11 +_journal_page_first 204 +_journal_page_last 208 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250453 + diff --git a/20240531_ErCoIn_ternary_binary_backup/250705.cif b/20240531_ErCoIn_ternary_binary_backup/250705.cif new file mode 100644 index 0000000..4d80000 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/250705.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 250705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250705 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250705 +_database_code_PDF 04-001-0380 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +; +The crystal structure of Er~2~Co~7~ and other rare earth-cobalt compounds R~2~Co~7~ (R= Gd, Tb, Dy, Ho, Tm, Lu, Y) +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1967 +_journal_volume 13 +_journal_page_first 385 +_journal_page_last 390 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.973 +_cell_length_b 4.973 +_cell_length_c 36.11 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 773.38 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co5 Co 18 h 0.5 0.5 0.1117 1 + Co4 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.052 1 + Er2 Er 6 c 0 0 0.146 1 + Co2 Co 6 c 0 0 0.2783 1 + Co3 Co 6 c 0 0 0.3883 1 + Co1 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.62 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250705 + diff --git a/20240531_ErCoIn_ternary_binary_backup/250939.cif b/20240531_ErCoIn_ternary_binary_backup/250939.cif new file mode 100644 index 0000000..a125850 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/250939.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Er-In # Er5In3 # 250939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~5~ In~3~' +_chemical_formula_sum 'Er5 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mn~5~Si~3~,hP16,193 +_chemical_formula_weight 1180.8 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.889 +_cell_length_b 8.889 +_cell_length_c 6.558 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 448.75 +_cell_formula_units_Z 2 +_space_group_IT_number 193 +_space_group_name_H-M_alt 'P 63/m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, 1/2+z' + 6 '-x, -x+y, 1/2-z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, -z' + 11 '-y, -x, 1/2+z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, 1/2+z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, 1/2-z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, 1/2-z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 6 g 0.236 0 0.25 1 + In1 In 6 g 0.5991 0 0.25 1 + Er2 Er 4 d 0.333333 0.666667 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.74 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250939 + diff --git a/20240531_ErCoIn_ternary_binary_backup/250945.cif b/20240531_ErCoIn_ternary_binary_backup/250945.cif new file mode 100644 index 0000000..94547bf --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/250945.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 250945 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250945 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250945 +_database_code_PDF 04-001-0518 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250945 + diff --git a/20240531_ErCoIn_ternary_binary_backup/251040.cif b/20240531_ErCoIn_ternary_binary_backup/251040.cif new file mode 100644 index 0000000..a0fb3fb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/251040.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 251040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'The crystal structure of rare-earth cobalt compounds of the type R~3~Co' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 18 +_journal_page_first 309 +_journal_page_last 311 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251040 + diff --git a/20240531_ErCoIn_ternary_binary_backup/251208.cif b/20240531_ErCoIn_ternary_binary_backup/251208.cif new file mode 100644 index 0000000..ef6bfdb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/251208.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 251208 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251208 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251208 +_database_code_PDF 04-001-0631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 19 +_journal_page_first 437 +_journal_page_last 440 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature 296 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251208 + diff --git a/20240531_ErCoIn_ternary_binary_backup/251631.cif b/20240531_ErCoIn_ternary_binary_backup/251631.cif new file mode 100644 index 0000000..9d7eb35 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/251631.cif @@ -0,0 +1,144 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 251631 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251631 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251631 +_database_code_PDF 04-001-1021 + +# Entry summary + +_chemical_formula_structural 'Er~1.9~ Co~17.2~' +_chemical_formula_sum 'Co17.20 Er1.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~1.82~Fe~17.35~,hP80,194 +_chemical_formula_weight 1331.4 + +# Bibliographic data + +_publ_section_title +; +Evidence of disordered substitutions in the "Th~2~Ni~17~-type" structure. Exact structure determination of the Th-Ni, Y-Ni and Er-Co compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1972 +_journal_volume 29 +_journal_page_first 389 +_journal_page_last 396 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.78 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4(2) Co 12 k 0.1658 0.3316 0.0 0.2 + Co4(1) Co 12 k 0.1658 0.3316 0.0232 0.8 + Co5(2) Co 12 j 0.0 0.292 0.25 0.1 + Co5(3) Co 12 j 0.3332 0.0215 0.25 0.1 + Co5(1) Co 12 j 0.3745 0.0415 0.25 0.8 + Co3 Co 6 g 0.5 0 0 1 + Co2 Co 4 f 0.333333 0.666667 0.606 0.9 + Co1 Co 4 e 0 0 0.11 0.2 + Er3 Er 2 d 0.333333 0.666667 0.75 0.1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 0.8 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Weissenberg photographs' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.082 +_refine_ls_wR_factor_gt ? + +# End of data set 251631 + diff --git a/20240531_ErCoIn_ternary_binary_backup/252293.cif b/20240531_ErCoIn_ternary_binary_backup/252293.cif new file mode 100644 index 0000000..321558e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/252293.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 252293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_252293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 252293 +_database_code_PDF 04-001-1644 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Rare-Earth Compounds with the MgCu~2~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1960 +_journal_volume 218 +_journal_page_first 866 +_journal_page_last 868 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 252293 + diff --git a/20240531_ErCoIn_ternary_binary_backup/260048.cif b/20240531_ErCoIn_ternary_binary_backup/260048.cif new file mode 100644 index 0000000..eb758db --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/260048.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Er-In # Er2In # 260048 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260048 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260048 +_database_code_PDF 04-001-1697 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 +_chemical_melting_point 1503 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.298 +_cell_length_b 5.298 +_cell_length_c 6.644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.5 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260048 + diff --git a/20240531_ErCoIn_ternary_binary_backup/260049.cif b/20240531_ErCoIn_ternary_binary_backup/260049.cif new file mode 100644 index 0000000..5b36b6e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/260049.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Er-In # ErIn3 # 260049 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260049 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260049 +_database_code_PDF 04-001-1698 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 +_chemical_melting_point 1363 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.553 +_cell_length_b 4.553 +_cell_length_c 4.553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.38 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.00 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260049 + diff --git a/20240531_ErCoIn_ternary_binary_backup/260192.cif b/20240531_ErCoIn_ternary_binary_backup/260192.cif new file mode 100644 index 0000000..e508e59 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/260192.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 260192 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260192 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260192 +_database_code_PDF 04-001-1833 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements of the iron subgroup and ruthenium +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 92 +_journal_page_first L21 +_journal_page_last L22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.99 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260192 + diff --git a/20240531_ErCoIn_ternary_binary_backup/260732.cif b/20240531_ErCoIn_ternary_binary_backup/260732.cif new file mode 100644 index 0000000..48bb301 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/260732.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Er-In # Er2In # 260732 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260732 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260732 +_database_code_PDF 04-001-2327 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +'Crystal structure and magnetic properties of RE~2~In compounds' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1988 +_journal_volume 138 +_journal_page_first 123 +_journal_page_last 128 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.295 +_cell_length_b 5.295 +_cell_length_c 6.58 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 159.77 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260732 + diff --git a/20240531_ErCoIn_ternary_binary_backup/261629.cif b/20240531_ErCoIn_ternary_binary_backup/261629.cif new file mode 100644 index 0000000..aaa00c6 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/261629.cif @@ -0,0 +1,145 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 261629 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_261629 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 261629 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823(4) + +# Bibliographic data + +_publ_section_title 'Das Zweistoffsystem Kobalt-Indium' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1970 +_journal_volume 61 +_journal_page_first 342 +_journal_page_last 343 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.393 +_cell_length_b 9.218 +_cell_length_c 17.845 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 887.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 g 0.125 0.125 0.0415 1 + In1 In 16 g 0.125 0.125 0.49819 1 + Co2 Co 16 f 0.125 0.4586 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.64 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 261629 + diff --git a/20240531_ErCoIn_ternary_binary_backup/262131.cif b/20240531_ErCoIn_ternary_binary_backup/262131.cif new file mode 100644 index 0000000..e10bbc1 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/262131.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 262131 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262131 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262131 +_database_code_PDF 04-001-3631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.22 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262131 + diff --git a/20240531_ErCoIn_ternary_binary_backup/262132.cif b/20240531_ErCoIn_ternary_binary_backup/262132.cif new file mode 100644 index 0000000..7163237 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/262132.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 262132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262132 +_database_code_PDF 04-001-3632 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 +_chemical_melting_point 1653 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.179 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.64 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262132 + diff --git a/20240531_ErCoIn_ternary_binary_backup/262133.cif b/20240531_ErCoIn_ternary_binary_backup/262133.cif new file mode 100644 index 0000000..44e0afa --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/262133.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 262133 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262133 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262133 +_database_code_PDF 04-001-3633 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 35.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 766.3 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.71 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262133 + diff --git a/20240531_ErCoIn_ternary_binary_backup/262134.cif b/20240531_ErCoIn_ternary_binary_backup/262134.cif new file mode 100644 index 0000000..68ab535 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/262134.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 262134 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262134 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262134 +_database_code_PDF 04-001-3634 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262134 + diff --git a/20240531_ErCoIn_ternary_binary_backup/262135.cif b/20240531_ErCoIn_ternary_binary_backup/262135.cif new file mode 100644 index 0000000..7462699 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/262135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 262135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262135 +_database_code_PDF 04-001-3635 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 0 4.2 7 + 0 0 1 4 8 + 1 0 1 2.9 48 + 1 1 0 2.43 42 + 2 0 0 2.11 53 + 1 1 1 2.078 100 + 0 0 2 2.001 20 + 2 0 1 1.863 11 + 1 1 2 1.547 13 + 2 1 1 1.479 15 + 2 0 2 1.453 16 + 3 0 1 1.327 22 + 2 2 0 1.219 11 + 3 1 0 1.172 13 + +# End of data set 262135 + diff --git a/20240531_ErCoIn_ternary_binary_backup/262136.cif b/20240531_ErCoIn_ternary_binary_backup/262136.cif new file mode 100644 index 0000000..646f5e2 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/262136.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 262136 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262136 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262136 +_database_code_PDF 04-001-3636 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 +_chemical_melting_point 1168 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 2 1 3.25 9 + 2 1 0 3.23 ? + 0 0 2 3.09 15 + 2 0 1 3.01 11 + 2 1 1 2.86 37 + 1 0 2 2.82 33 + 2 2 0 2.76 52 + 0 3 1 2.71 ? + 1 1 2 2.69 35 + 0 2 2 2.56 6 + 1 3 1 2.55 12 + 2 2 1 2.52 111 + 1 2 2 2.4 5 + 0 4 0 2.3 21 + 2 3 9 2.29 ? + 2 1 2 2.234 12 + 3 0 1 2.158 21 + 3 1 1 2.101 5 + 1 1 3 1.934 4 + 2 4 0 1.91 3 + 1 2 3 1.815 10 + 2 1 3 1.738 4 + 4 0 1 1.663 28 + 4 1 1 1.636 4 + 2 5 0 1.622 3 + 4 2 0 1.617 3 + 0 5 2 1.583 27 + 2 5 1 1.57 15 + +# End of data set 262136 + diff --git a/20240531_ErCoIn_ternary_binary_backup/307529.cif b/20240531_ErCoIn_ternary_binary_backup/307529.cif new file mode 100644 index 0000000..3a7f20e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/307529.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 307529 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_307529 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 307529 +_database_code_PDF 04-001-8547 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +; +Etude des structures magnetiques des composes Er~3~Co et Er~3~Ni par diffraction neutronique +; +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1970 +_journal_volume 8 +_journal_page_first 391 +_journal_page_last 399 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.9 +_cell_length_b 9.19 +_cell_length_c 6.19 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.5 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.11 +_pd_proc_wavelength 1.11 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 307529 + diff --git a/20240531_ErCoIn_ternary_binary_backup/312219.cif b/20240531_ErCoIn_ternary_binary_backup/312219.cif new file mode 100644 index 0000000..c3f2abf --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/312219.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 312219 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_312219 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 312219 +_database_code_PDF 04-002-1649 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title 'Magnetic properties of Er~2~In' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1993 +_journal_volume 128 +_journal_page_first 267 +_journal_page_last 273 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 312219 + diff --git a/20240531_ErCoIn_ternary_binary_backup/380791.cif b/20240531_ErCoIn_ternary_binary_backup/380791.cif new file mode 100644 index 0000000..12cc470 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/380791.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 380791 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380791 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380791 +_database_code_PDF 04-002-7245 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Neutron diffraction study of the pseudobinary system ErCo~2~-ErAl~2~' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1970 +_journal_volume 41 +_journal_page_first 2326 +_journal_page_last 2330 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.13 +_cell_length_b 7.13 +_cell_length_c 7.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 362.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 380791 + diff --git a/20240531_ErCoIn_ternary_binary_backup/380954.cif b/20240531_ErCoIn_ternary_binary_backup/380954.cif new file mode 100644 index 0000000..75219e8 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/380954.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 380954 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380954 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380954 +_database_code_PDF 04-002-7370 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Effect of beryllium on magnetism of R~2~Co~17~Be' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1995 +_journal_volume 140/144 +_journal_page_first 1005 +_journal_page_last 1006 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 380954 + diff --git a/20240531_ErCoIn_ternary_binary_backup/450164.cif b/20240531_ErCoIn_ternary_binary_backup/450164.cif new file mode 100644 index 0000000..a9d53ab --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/450164.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Er-In # Er3In5 # 450164 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450164 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450164 +_database_code_PDF 04-002-9681 + +# Entry summary + +_chemical_formula_structural 'Er~3~ In~5~' +_chemical_formula_sum 'Er3 In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pu~3~Pd~5~,oS32,63 +_chemical_formula_weight 1075.9 + +# Bibliographic data + +_publ_section_title +'The R~3~In~6~ and R~3~Tl~5~ phases of the rare earths' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 45 +_journal_page_last 53 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.77 +_cell_length_b 7.955 +_cell_length_c 10.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 796.63 +_cell_formula_units_Z 4 +_space_group_IT_number 63 +_space_group_name_H-M_alt 'C m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, 1/2+z' + 4 '-x, y, 1/2-z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, 1/2+z' + 8 'x, y, 1/2-z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 g 0.2219 0.2863 0.25 1 + In2 In 8 f 0 0.3147 0.0490 1 + Er1 Er 8 e 0.2018 0 0 1 + In3 In 4 c 0 0.0254 0.25 1 + Er2 Er 4 c 0 0.6251 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450164 + diff --git a/20240531_ErCoIn_ternary_binary_backup/450174.cif b/20240531_ErCoIn_ternary_binary_backup/450174.cif new file mode 100644 index 0000000..ab05a41 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/450174.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 450174 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450174 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450174 +_database_code_PDF 04-002-9691 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Crystallographic and magnetic investigations of the intermetallic system ErCo~2~-ErAl~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 5 +_journal_page_last 13 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.151 +_cell_length_b 7.151 +_cell_length_c 7.151 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.68 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450174 + diff --git a/20240531_ErCoIn_ternary_binary_backup/450249.cif b/20240531_ErCoIn_ternary_binary_backup/450249.cif new file mode 100644 index 0000000..c705fd0 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/450249.cif @@ -0,0 +1,169 @@ +############################################################################## +# # +# Co-In # CoIn3 # 450249 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450249 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450249 +_database_code_PDF 04-002-9758 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 79 +_journal_page_first P1 +_journal_page_last P9 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.832 +_cell_length_b 6.832 +_cell_length_c 7.098 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.31 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 j 0.347 0.347 0.25 1 + Co1 Co 4 f 0.147 0.147 0 1 + In2 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 11 + 1 1 0 4.835 2 + 1 1 1 3.991 8 + 0 0 2 3.548 5 + 0 2 0 3.418 0.5 + 1 2 0 3.055 46 + 1 1 2 2.86 60 + 1 2 1 2.807 0.5 + 0 2 2 2.46 55 + 2 2 0 2.415 26 + 1 2 2 2.316 100 + 2 2 1 2.287 7 + 0 1 3 2.238 0.5 + 0 3 1 2.168 20 + 1 3 0 2.161 79 + 1 1 3 2.124 5 + 2 2 2 1.997 13 + 2 3 0 1.894 0.5 + 1 3 2 1.843 0.5 + 2 3 1 1.83 0.5 + 0 0 4 1.775 34 + 0 4 0 1.708 5 + 2 2 3 1.691 5 + 2 3 2 1.672 12 + 1 4 0 1.657 13 + 3 3 0 1.611 11 + 0 4 2 1.539 48 + 1 2 4 1.534 33 + 2 4 0 1.528 29 + 1 4 2 1.501 27 + 3 3 2 1.467 37 + +# End of data set 450249 + diff --git a/20240531_ErCoIn_ternary_binary_backup/451606.cif b/20240531_ErCoIn_ternary_binary_backup/451606.cif new file mode 100644 index 0000000..fe04c5c --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/451606.cif @@ -0,0 +1,128 @@ +############################################################################## +# # +# Co-In # CoIn3 # 451606 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451606 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451606 +_database_code_PDF 04-003-0994 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type U~3~Si~2~,tP10,127 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of stoichiometric CoIn~3~' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2926 +_journal_page_last 2929 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.83 +_cell_length_b 6.83 +_cell_length_c 3.547 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 165.46 +_cell_formula_units_Z 2 +_space_group_IT_number 127 +_space_group_name_H-M_alt 'P 4/m b m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, -z' + 3 '1/2-x, 1/2+y, z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2-x, -z' + 7 '1/2-y, 1/2-x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 '1/2+x, 1/2-y, -z' + 11 '1/2+x, 1/2-y, z' + 12 'x, y, -z' + 13 '1/2+y, 1/2+x, -z' + 14 '1/2+y, 1/2+x, z' + 15 'y, -x, -z' + 16 'y, -x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(1) In 4 h 0.1542 0.6542 0.5 1 + Co Co 4 g 0.6499 0.1499 0 0.5 + In(2) In 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 194 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.062 +_refine_ls_wR_factor_gt ? + +# End of data set 451606 + diff --git a/20240531_ErCoIn_ternary_binary_backup/451623.cif b/20240531_ErCoIn_ternary_binary_backup/451623.cif new file mode 100644 index 0000000..25aa5ae --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/451623.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/20240531_ErCoIn_ternary_binary_backup/451654.cif b/20240531_ErCoIn_ternary_binary_backup/451654.cif new file mode 100644 index 0000000..faa2509 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/451654.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-Er # Er12Co7 # 451654 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451654 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451654 +_database_code_PDF 04-003-1032 + +# Entry summary + +_chemical_formula_structural 'Er~12~ Co~7~' +_chemical_formula_sum 'Co7 Er12' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~12~Co~7~,mP38,14 +_chemical_formula_weight 2419.7 + +# Bibliographic data + +_publ_section_title +'R~12~Co~7~ compounds with R= Gd, Tb, Dy, Ho, Er' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1976 +_journal_volume 32 +_journal_page_first 2697 +_journal_page_last 2699 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3 +_cell_length_b 11.16 +_cell_length_c 11.0388 +_cell_angle_alpha 90 +_cell_angle_beta 124.28 +_cell_angle_gamma 90 +_cell_volume 844.89 +_cell_formula_units_Z 2 +_space_group_IT_number 14 +_space_group_name_H-M_alt 'P 1 21/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, 1/2+y, 1/2-z' + 4 'x, 1/2-y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 4 e 0.0007 0.160 0.3397 1 + Co1 Co 4 e 0.010 0.411 0.094 1 + Er2 Er 4 e 0.2476 0.2027 0.1729 1 + Er3 Er 4 e 0.2671 0.7957 0.0396 1 + Er4 Er 4 e 0.2723 0.4281 0.4137 1 + Er5 Er 4 e 0.3621 0.505 0.1528 1 + Co2 Co 4 e 0.418 0.164 0.471 1 + Co3 Co 4 e 0.591 0.194 0.152 1 + Er6 Er 4 e 0.7737 0.4296 0.1969 1 + Co4 Co 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.51 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier-de Wolff film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451654 + diff --git a/20240531_ErCoIn_ternary_binary_backup/451794.cif b/20240531_ErCoIn_ternary_binary_backup/451794.cif new file mode 100644 index 0000000..10af5e9 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/451794.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 451794 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451794 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451794 +_database_code_PDF 04-003-1162 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Synthesis and magnetic properties of R~2~Co~17~N~x~ type interstitial compounds +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1993 +_journal_volume 200 +_journal_page_first L3 +_journal_page_last L6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.61 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.14 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451794 + diff --git a/20240531_ErCoIn_ternary_binary_backup/452301.cif b/20240531_ErCoIn_ternary_binary_backup/452301.cif new file mode 100644 index 0000000..881d9cb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/452301.cif @@ -0,0 +1,186 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 452301 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452301 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452301 +_database_code_PDF 04-003-1594 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Rare Earth Cobalt Compounds with the AB~3~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1967 +_journal_volume 239 +_journal_page_first 690 +_journal_page_last 694 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.5 0.5 0.083 1 + Er2 Er 6 c 0 0 0.139 1 + Co2 Co 6 c 0 0 0.333 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type Norelco +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 4.243 6 + 1 0 7 2.701 46 + 0 0 9 2.693 0.5 + 1 1 0 2.491 53 + 0 1 8 2.477 41 + 0 2 1 2.146 43 + 2 0 2 2.12 100 + 0 2 4 2.033 6 + 0 0 12 2.021 12 + 2 0 5 1.97 26 + 0 1 11 1.962 ? + 0 2 7 1.829 11 + 1 0 13 1.712 2 + 0 0 15 1.616 11 + 0 2 10 1.61 1 + 0 1 14 1.606 11 + 2 1 7 1.474 32 + 3 0 0 1.436 48 + 0 2 13 1.41 19 + 1 1 15 1.355 48 + 2 1 10 1.35 29 + 1 2 11 1.311 13 + 3 0 9 1.268 2 + 2 2 0 1.245 55 + +# End of data set 452301 + diff --git a/20240531_ErCoIn_ternary_binary_backup/452411.cif b/20240531_ErCoIn_ternary_binary_backup/452411.cif new file mode 100644 index 0000000..5531bf8 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/452411.cif @@ -0,0 +1,137 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 452411 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452411 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452411 +_database_code_PDF 04-003-1688 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Transition element - rare earth compounds with the Cu~5~Ca structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1959 +_journal_volume 12 +_journal_page_first 662 +_journal_page_last 665 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.885 +_cell_length_b 4.885 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.71 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 452411 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454035.cif b/20240531_ErCoIn_ternary_binary_backup/454035.cif new file mode 100644 index 0000000..06146e5 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454035.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 454035 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454035 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454035 +_database_code_PDF 04-003-3058 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.50 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Magnetic Properties of R~4~Co~3~-Type Intermetallic Compounds of Cobalt with Rare-Earth Metals and Yttrium +; +_journal_coden_ASTM COBAAP +_journal_name_full 'Cobalt Engl. Ed.' +_journal_year 1968 +_journal_volume ? +_journal_issue 39 +_journal_page_first 97 +_journal_page_last 101 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.36 +_cell_length_b 11.36 +_cell_length_c 3.975 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.25 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoI Co 6 h 0.157 0.441 0.25 1 +ErI Er 6 h 0.246 0.225 0.25 1 +ErII Er 6 h 0.515 0.136 0.25 1 +CoII Co 2 c 0.333333 0.666667 0.25 1 +CoIII Co 2 b 0 0 0 0.5 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454035 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454260.cif b/20240531_ErCoIn_ternary_binary_backup/454260.cif new file mode 100644 index 0000000..652fd96 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454260.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454260 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454260 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454260 +_database_code_PDF 04-003-3273 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +A Study of the Reaction Kinetics for the Formation of Rare Earth-Transition Metal Laves Compounds +; +_journal_coden_ASTM MTTABN +_journal_name_full 'Metall. Trans. A' +_journal_year 1975 +_journal_volume 6 +_journal_page_first 1909 +_journal_page_last 1914 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454260 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454402.cif b/20240531_ErCoIn_ternary_binary_backup/454402.cif new file mode 100644 index 0000000..2f5f799 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454402.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 454402 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454402 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454402 +_database_code_PDF 04-003-3408 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +High field magnetization of single-crystal \g-phase hydrides HoCo~3~H~4.3~ and ErCo~3~H~4.2~ +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 117 +_journal_page_first 405 +_journal_page_last 412 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454402 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454412.cif b/20240531_ErCoIn_ternary_binary_backup/454412.cif new file mode 100644 index 0000000..73c7435 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454412.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 454412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454412 +_database_code_PDF 04-003-3418 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Occurrence of multiaxial spin structures in the rare earth-indium~3~ cubic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 116 +_journal_page_first 159 +_journal_page_last 168 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.543 +_cell_length_b 4.543 +_cell_length_c 4.543 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 93.76 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.06 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454412 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454632.cif b/20240531_ErCoIn_ternary_binary_backup/454632.cif new file mode 100644 index 0000000..2860f5e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454632.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454632 +_database_code_PDF 04-003-3620 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effect of substitution of Zr and Pr on magnetic properties of R~2~Co~17~ (R= Er, Yb) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1982 +_journal_volume 30 +_journal_page_first 238 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.305 +_cell_length_b 8.305 +_cell_length_c 8.111 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 484.49 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.16 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454632 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454659.cif b/20240531_ErCoIn_ternary_binary_backup/454659.cif new file mode 100644 index 0000000..2695390 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454659.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454659 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454659 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454659 +_database_code_PDF 04-003-3646 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behavior of Laves phase RCo~2-x~Fe~x~ (R= Ho, Er) compounds and their hydrides +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 25 +_journal_page_first 299 +_journal_page_last 306 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454659 + diff --git a/20240531_ErCoIn_ternary_binary_backup/454664.cif b/20240531_ErCoIn_ternary_binary_backup/454664.cif new file mode 100644 index 0000000..5e4222b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/454664.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454664 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454664 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454664 +_database_code_PDF 04-003-3651 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and structural characteristics of some 2:17 rare earth-cobalt systems +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 24 +_journal_page_first 97 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454664 + diff --git a/20240531_ErCoIn_ternary_binary_backup/456154.cif b/20240531_ErCoIn_ternary_binary_backup/456154.cif new file mode 100644 index 0000000..92bca91 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/456154.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456154 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456154 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456154 +_database_code_PDF 04-003-4935 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in rare earth transition metal C15 compounds of type AFe~2~-ACo~2~, ACo~2~-ANi~2~ +; +_journal_coden_ASTM JPFMAT +_journal_name_full 'J. Phys. F: Met. Phys.' +_journal_year 1971 +_journal_volume 1 +_journal_page_first 679 +_journal_page_last 685 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.14 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456154 + diff --git a/20240531_ErCoIn_ternary_binary_backup/456499.cif b/20240531_ErCoIn_ternary_binary_backup/456499.cif new file mode 100644 index 0000000..e1b7f07 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/456499.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456499 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456499 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456499 +_database_code_PDF 04-003-5249 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.889 +_cell_length_b 4.889 +_cell_length_c 4.004 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.88 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456499 + diff --git a/20240531_ErCoIn_ternary_binary_backup/456504.cif b/20240531_ErCoIn_ternary_binary_backup/456504.cif new file mode 100644 index 0000000..aa7ca72 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/456504.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456504 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456504 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456504 +_database_code_PDF 04-003-5254 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.887 +_cell_length_b 4.887 +_cell_length_c 4.005 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.84 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456504 + diff --git a/20240531_ErCoIn_ternary_binary_backup/456505.cif b/20240531_ErCoIn_ternary_binary_backup/456505.cif new file mode 100644 index 0000000..47fab0e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/456505.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 456505 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456505 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456505 +_database_code_PDF 04-003-5255 + +# Entry summary + +_chemical_formula_structural 'Er~0.9~ Co~5.2~' +_chemical_formula_sum 'Co5.2 Er0.9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 457.0 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.841 +_cell_length_b 4.841 +_cell_length_c 4.038 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 81.95 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.100 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.900 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 456505 + diff --git a/20240531_ErCoIn_ternary_binary_backup/456620.cif b/20240531_ErCoIn_ternary_binary_backup/456620.cif new file mode 100644 index 0000000..682948b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/456620.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456620 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456620 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456620 +_database_code_PDF 04-003-5363 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic properties of the Er(Co~1-x~Cu~x~)~2~ and Y(Co~1-x~Cu~x~)~2~ compounds +; +_journal_coden_ASTM PHBCDQ +_journal_name_full 'Physica B+C (Amsterdam)' +_journal_year 1988 +_journal_volume 149 +_journal_page_first 352 +_journal_page_last 360 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456620 + diff --git a/20240531_ErCoIn_ternary_binary_backup/457166.cif b/20240531_ErCoIn_ternary_binary_backup/457166.cif new file mode 100644 index 0000000..e410fad --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/457166.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 457166 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457166 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457166 +_database_code_PDF 04-003-5870 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetization studies on ErCo~3~-hydride and TmCo~3~-hydride' +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1981 +_journal_volume 37 +_journal_page_first 329 +_journal_page_last 333 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.27 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457166 + diff --git a/20240531_ErCoIn_ternary_binary_backup/457289.cif b/20240531_ErCoIn_ternary_binary_backup/457289.cif new file mode 100644 index 0000000..e67717b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/457289.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 457289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457289 +_database_code_PDF 04-003-5981 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 457289 + diff --git a/20240531_ErCoIn_ternary_binary_backup/457293.cif b/20240531_ErCoIn_ternary_binary_backup/457293.cif new file mode 100644 index 0000000..03f4c97 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/457293.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 457293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457293 +_database_code_PDF 04-003-5985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.071 +_cell_length_b 5.071 +_cell_length_c 12.188 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.4 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 9 d 0.5 0 0.5 1 + Er1 Er 6 c 0 0 0.375 1 + Co2 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature 32 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457293 + diff --git a/20240531_ErCoIn_ternary_binary_backup/457677.cif b/20240531_ErCoIn_ternary_binary_backup/457677.cif new file mode 100644 index 0000000..c107844 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/457677.cif @@ -0,0 +1,165 @@ +############################################################################## +# # +# Co-In # CoIn3 # 457677 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457677 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457677 +_database_code_PDF 04-003-6343 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Crystal structure of the ordered phase CoIn~3~' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1977 +_journal_volume 22 +_journal_page_first 107 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.829 +_cell_length_b 6.829 +_cell_length_c 7.094 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.83 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(i) In 8 j 0.3458 0.3458 0.25 1 + Co(f) Co 4 f 0.15 0.15 0 1 + In(e) In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used 32 +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Fe Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 10 + 1 1 1 3.992 8 + 1 2 0 3.054 40 + 1 1 2 2.859 58 + 0 2 2 2.46 44 + 2 2 0 2.415 13 + 1 2 2 2.315 100 + 2 2 1 2.286 2 + 0 1 3 2.234 2 + 0 3 1 2.168 59 + 1 3 0 2.16 ? + 2 2 2 1.996 5 + 0 0 4 1.773 16 + 0 4 0 1.707 2 + 2 2 3 1.689 2 + 2 3 2 1.671 3 + 1 4 0 1.656 3 + 1 4 1 1.613 5 + 0 4 2 1.538 33 + 1 2 4 1.534 ? + 1 4 2 1.501 11 + 2 4 1 1.493 ? + 3 3 2 1.466 16 + 2 2 4 1.429 4 + 1 3 4 1.371 26 + 3 4 0 1.366 ? + 1 1 5 1.361 ? + +# End of data set 457677 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525032.cif b/20240531_ErCoIn_ternary_binary_backup/525032.cif new file mode 100644 index 0000000..1279282 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525032.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 525032 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525032 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525032 +_database_code_PDF 04-004-0551 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525032 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525047.cif b/20240531_ErCoIn_ternary_binary_backup/525047.cif new file mode 100644 index 0000000..2c151bb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525047.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 525047 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525047 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525047 +_database_code_PDF 04-004-0566 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 36.07 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.49 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525047 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525063.cif b/20240531_ErCoIn_ternary_binary_backup/525063.cif new file mode 100644 index 0000000..5cf5c4f --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525063.cif @@ -0,0 +1,127 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 525063 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525063 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525063 +_database_code_PDF 04-004-0582 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.32 +_cell_length_b 11.32 +_cell_length_c 3.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 440.24 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.57 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525063 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525072.cif b/20240531_ErCoIn_ternary_binary_backup/525072.cif new file mode 100644 index 0000000..cb5d534 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525072.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525072 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525072 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525072 +_database_code_PDF 04-004-0591 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.18 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.67 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525072 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525130.cif b/20240531_ErCoIn_ternary_binary_backup/525130.cif new file mode 100644 index 0000000..6ba22ed --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525130.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525130 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525130 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525130 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Electronic structure of high-resistance alloys of the V~1-x~Al~x~ system (0 <= x <= 0.4) +; +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 3 +_journal_page_first 88 +_journal_page_last 93 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525130 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525132.cif b/20240531_ErCoIn_ternary_binary_backup/525132.cif new file mode 100644 index 0000000..ab6bfd7 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525132.cif @@ -0,0 +1,152 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525132 +_database_code_PDF 04-004-0649 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Spontaneous magnetostriction of rare-earth intermetallic compounds RCo~3~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 4 +_journal_page_first 85 +_journal_page_last 92 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525132 + diff --git a/20240531_ErCoIn_ternary_binary_backup/525969.cif b/20240531_ErCoIn_ternary_binary_backup/525969.cif new file mode 100644 index 0000000..4e41f2d --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/525969.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525969 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525969 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525969 +_database_code_PDF 04-004-1372 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~7~ et TCo~3~ (T= terre rare ou yttrium) +; +_journal_coden_ASTM BUFCAE +_journal_name_full +'Bull. Soc. Fr. Mineral. Cristallogr.' +_journal_year 1965 +_journal_volume 88 +_journal_page_first 580 +_journal_page_last 585 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.63 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525969 + diff --git a/20240531_ErCoIn_ternary_binary_backup/526110.cif b/20240531_ErCoIn_ternary_binary_backup/526110.cif new file mode 100644 index 0000000..ad155f2 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/526110.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 526110 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526110 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526110 +_database_code_PDF 04-004-1507 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~17~ dans lesquels T est un metal des terres rares ou l'yttrium +; +_journal_coden_ASTM CHDBAN +_journal_name_full 'C. R. Seances Acad. Sci., Ser. B' +_journal_year 1966 +_journal_volume 262 +_journal_page_first 1227 +_journal_page_last 1230 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.317 +_cell_length_b 8.317 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.73 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 526110 + diff --git a/20240531_ErCoIn_ternary_binary_backup/526370.cif b/20240531_ErCoIn_ternary_binary_backup/526370.cif new file mode 100644 index 0000000..a5807fb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/526370.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 526370 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526370 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526370 +_database_code_PDF 04-004-1751 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Pseudobinary alloys of rare earth metals with 3d metals' +_journal_coden_ASTM 33DSAV +_journal_name_full 'Proc. Rare Earth Res. Conf., 10th' +_journal_year 1973 +_journal_volume 1 +_journal_page_first 301 +_journal_page_last 310 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.178 +_cell_length_b 7.178 +_cell_length_c 7.178 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 369.84 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.24 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 526370 + diff --git a/20240531_ErCoIn_ternary_binary_backup/527461.cif b/20240531_ErCoIn_ternary_binary_backup/527461.cif new file mode 100644 index 0000000..e347c26 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/527461.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 527461 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_527461 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 527461 +_database_code_PDF 04-004-2737 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Recent advances in the study of the magnetism of lanthanide intermetallics and their hydrides +; +_journal_coden_ASTM 52TTAR +_journal_name_full +'Proc. Int. Conf. Magn. Rare-Earths Actinides' +_journal_year 1983 +_journal_volume ? +_journal_page_first 1 +_journal_page_last 32 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 527461 + diff --git a/20240531_ErCoIn_ternary_binary_backup/528086.cif b/20240531_ErCoIn_ternary_binary_backup/528086.cif new file mode 100644 index 0000000..a795c9c --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/528086.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 528086 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528086 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528086 +_database_code_PDF 04-004-3270 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +; +Factors controlling the occurrence of Laves phases and AB~5~ compounds among transition elements +; +_journal_coden_ASTM TASEA7 +_journal_name_full 'Trans. Am. Soc. Met.' +_journal_year 1961 +_journal_volume 53 +_journal_page_first 479 +_journal_page_last 500 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 3.981 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 84.82 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.04 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528086 + diff --git a/20240531_ErCoIn_ternary_binary_backup/528234.cif b/20240531_ErCoIn_ternary_binary_backup/528234.cif new file mode 100644 index 0000000..b6d2a30 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/528234.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn rt # 528234 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528234 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528234 +_database_code_PDF 04-004-3415 + +# Entry summary + +_chemical_formula_structural 'Er In' +_chemical_formula_sum 'Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CsCl,cP2,221 +_chemical_formula_weight 282.1 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.745 +_cell_length_b 3.745 +_cell_length_c 3.745 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 52.52 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 1 b 0.5 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.92 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528234 + diff --git a/20240531_ErCoIn_ternary_binary_backup/528238.cif b/20240531_ErCoIn_ternary_binary_backup/528238.cif new file mode 100644 index 0000000..d5d4e87 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/528238.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 528238 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528238 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528238 +_database_code_PDF 04-004-3419 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.563 +_cell_length_b 4.563 +_cell_length_c 4.563 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.01 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528238 + diff --git a/20240531_ErCoIn_ternary_binary_backup/528247.cif b/20240531_ErCoIn_ternary_binary_backup/528247.cif new file mode 100644 index 0000000..b366f84 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/528247.cif @@ -0,0 +1,197 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 528247 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528247 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528247 +_database_code_PDF 04-004-3428 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Rare earth cobalt compounds with the A~2~B~17~ structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1966 +_journal_volume 21 +_journal_page_first 560 +_journal_page_last 565 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.301 +_cell_length_b 8.301 +_cell_length_c 8.1 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoIV Co 12 k 0.1667 0.3334 0.0 1 +CoIII Co 12 j 0.0 0.3333 0.25 1 +CoII Co 6 g 0.5 0 0 1 +CoI Co 4 f 0.333333 0.666667 0.61 1 +ErII Er 2 c 0.333333 0.666667 0.25 1 +ErI Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 9.15 +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 5.367 2 + 1 1 0 4.144 1 + 1 0 2 3.522 1 + 2 0 1 3.282 3 + 1 1 2 2.888 5 + 2 0 2 2.685 1 + 1 2 1 2.574 3 + 1 0 3 2.525 3 + 3 0 0 2.395 7 + 1 2 2 2.256 2 + 2 0 3 2.156 5 + 2 2 0 2.074 8 + 3 0 2 2.06 8 + 0 0 4 2.026 6 + 1 3 1 1.936 2 + 1 2 3 1.914 5 + 2 2 2 1.846 5 + 1 1 4 1.82 1 + 1 3 2 1.789 1 + 2 0 4 1.764 1 + 4 0 1 1.755 2 + 1 2 4 1.625 1 + 2 3 1 1.615 1 + 1 0 5 1.58 1 + 1 4 0 1.569 1 + 3 0 4 1.547 4 + 2 3 2 1.527 1 + 4 0 3 1.495 1 + 2 0 5 1.477 1 + 1 4 2 1.463 4 + 2 2 4 1.45 6 + 1 3 4 1.421 1 + 5 0 1 1.416 2 + 2 3 3 1.408 4 + 1 2 5 1.392 2 + 3 3 0 1.385 4 + 0 0 6 1.351 1 + 4 0 4 1.343 1 + 2 4 1 1.34 1 + 3 3 2 1.31 7 + 2 4 2 1.288 1 + 1 1 6 1.284 4 + 2 3 4 1.276 1 + 5 0 3 1.266 1 + 1 3 5 1.258 1 + 1 5 2 1.23 1 + 2 4 3 1.214 4 + 4 0 5 1.203 1 + 6 0 0 1.198 8 + +# End of data set 528247 + diff --git a/20240531_ErCoIn_ternary_binary_backup/528462.cif b/20240531_ErCoIn_ternary_binary_backup/528462.cif new file mode 100644 index 0000000..89878a1 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/528462.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528462 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528462 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528462 +_database_code_PDF 04-004-3619 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Physical and chemical study of interaction in the ternary systems Er-Ru-Fe(Co,Ni) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 2 +_journal_page_first 211 +_journal_page_last 213 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.145 +_cell_length_b 7.145 +_cell_length_c 7.145 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.76 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.38 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528462 + diff --git a/20240531_ErCoIn_ternary_binary_backup/528467.cif b/20240531_ErCoIn_ternary_binary_backup/528467.cif new file mode 100644 index 0000000..3db1b3a --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/528467.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528467 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528467 +_database_code_PDF 04-004-3624 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements in the iron triad and ruthenium +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 4 +_journal_page_first 241 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.125 +_cell_length_b 7.125 +_cell_length_c 7.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.71 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr K' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528467 + diff --git a/20240531_ErCoIn_ternary_binary_backup/530289.cif b/20240531_ErCoIn_ternary_binary_backup/530289.cif new file mode 100644 index 0000000..5546017 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/530289.cif @@ -0,0 +1,160 @@ +############################################################################## +# # +# Er-In # ErIn3 # 530289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530289 +_database_code_PDF 04-004-4882 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Magnetic Susceptibilities of Rare-Earth-Indium Compounds: PIn~3~' +_journal_coden_ASTM JCPSA6 +_journal_name_full 'J. Chem. Phys.' +_journal_year 1969 +_journal_volume 50 +_journal_page_first 137 +_journal_page_last 141 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5636 +_cell_length_b 4.5636 +_cell_length_c 4.5636 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.04 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Philips PW1050' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 530289 + diff --git a/20240531_ErCoIn_ternary_binary_backup/530427.cif b/20240531_ErCoIn_ternary_binary_backup/530427.cif new file mode 100644 index 0000000..cb1294b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/530427.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 530427 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530427 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530427 +_database_code_PDF 04-004-4998 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Crystal and magnetic structure of Er~2~(Co~x~Fe~1-x~)~17~ compounds' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1990 +_journal_volume 67 +_journal_page_first 4641 +_journal_page_last 4643 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3068 +_cell_length_b 8.3068 +_cell_length_c 8.1212 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.31 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 12 k 0.169 0.338 0.0217 1 + Co3 Co 12 j -0.0455 0.3277 0.25 1 + Co2 Co 6 g 0.5 0 0 1 + Co1 Co 4 f 0.333333 0.666667 0.5948 1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.2090 +_pd_proc_ls_proof_wR_factor 0.1140 +_refine_ls_R_I_factor ? + +# End of data set 530427 + diff --git a/20240531_ErCoIn_ternary_binary_backup/530650.cif b/20240531_ErCoIn_ternary_binary_backup/530650.cif new file mode 100644 index 0000000..6837a33 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/530650.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 530650 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530650 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530650 +_database_code_PDF 04-004-5188 + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~5.3~' +_chemical_formula_sum 'Co5.3 Er0.85' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 454.5 + +# Bibliographic data + +_publ_section_title +; +Magnetic and crystallographic properties of some rare earth cobalt compounds with CaZn~5~ structure +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1968 +_journal_volume 39 +_journal_page_first 1717 +_journal_page_last 1720 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.150 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.850 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 530650 + diff --git a/20240531_ErCoIn_ternary_binary_backup/531340.cif b/20240531_ErCoIn_ternary_binary_backup/531340.cif new file mode 100644 index 0000000..0c4a6cb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/531340.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531340 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531340 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531340 +_database_code_PDF 04-004-5799 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Synthesis, thermal stability, and structure of hydride phases based on RCo~3~ compounds (where R= rare earth or yttrium) +; +_journal_coden_ASTM INOMAF +_journal_name_full 'Inorg. Mater.' +_journal_year 1979 +_journal_volume 15 +_journal_page_first 627 +_journal_page_last 632 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.977 +_cell_length_b 4.977 +_cell_length_c 24.26 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531340 + diff --git a/20240531_ErCoIn_ternary_binary_backup/531778.cif b/20240531_ErCoIn_ternary_binary_backup/531778.cif new file mode 100644 index 0000000..b60422e --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/531778.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531778 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531778 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531778 +_database_code_PDF 04-004-6181 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Thermodynamic and structural properties of the rare-earth Co~3~ hydrides' +_journal_coden_ASTM NCSSDY +_journal_name_full 'NATO Conf. Ser. VI' +_journal_year 1983 +_journal_volume 6 +_journal_page_first 103 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531778 + diff --git a/20240531_ErCoIn_ternary_binary_backup/533671.cif b/20240531_ErCoIn_ternary_binary_backup/533671.cif new file mode 100644 index 0000000..f7121e2 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/533671.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533671 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533671 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533671 +_database_code_PDF 04-004-7881 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Anisotropy and Intersublattice Exchange Interaction in Er~2~(Co~1-x~M~x~)~17~ Intermetallic Compounds +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1978 +_journal_volume 45 +_journal_page_first 71 +_journal_page_last 76 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.326 +_cell_length_b 8.326 +_cell_length_c 8.132 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.2 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.09 +_cell_measurement_temperature 293 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533671 + diff --git a/20240531_ErCoIn_ternary_binary_backup/533726.cif b/20240531_ErCoIn_ternary_binary_backup/533726.cif new file mode 100644 index 0000000..a7852f6 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/533726.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 533726 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533726 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533726 +_database_code_PDF 04-004-7932 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetoelastic Properties of (Rare-Earth)-Co~2~ Compounds. I. Exchange-Striction +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1976 +_journal_volume 33 +_journal_page_first 483 +_journal_page_last 489 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Philips +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 533726 + diff --git a/20240531_ErCoIn_ternary_binary_backup/533744.cif b/20240531_ErCoIn_ternary_binary_backup/533744.cif new file mode 100644 index 0000000..062018b --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/533744.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533744 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533744 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533744 +_database_code_PDF 04-004-7950 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Characteristics and Lattice Constants of Some Pseudobinary Intermetallic Compounds of the Type R~2~T~17~ +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1974 +_journal_volume 23 +_journal_page_first K15 +_journal_page_last K18 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.33 +_cell_length_b 8.33 +_cell_length_c 8.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533744 + diff --git a/20240531_ErCoIn_ternary_binary_backup/534196.cif b/20240531_ErCoIn_ternary_binary_backup/534196.cif new file mode 100644 index 0000000..fcd93b2 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/534196.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 534196 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534196 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534196 +_database_code_PDF 04-004-8358 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetic behaviour of \g-phase hydrides RCo~3~H~4~ in high magnetic fields' +_journal_coden_ASTM PHYBE3 +_journal_name_full 'Phys. B (Amsterdam)' +_journal_year 1993 +_journal_volume 190 +_journal_page_first 315 +_journal_page_last 326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 534196 + diff --git a/20240531_ErCoIn_ternary_binary_backup/542248.cif b/20240531_ErCoIn_ternary_binary_backup/542248.cif new file mode 100644 index 0000000..e08c54d --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/542248.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 542248 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542248 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542248 +_database_code_PDF 04-005-4959 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'The crystal structures of R~2~Co~17~ intermetallic compounds' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2502 +_journal_page_last 2507 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3126 +_cell_length_b 8.3126 +_cell_length_c 8.1306 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542248 + diff --git a/20240531_ErCoIn_ternary_binary_backup/542270.cif b/20240531_ErCoIn_ternary_binary_backup/542270.cif new file mode 100644 index 0000000..e0ee2e5 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/542270.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 542270 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542270 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542270 +_database_code_PDF 04-005-4980 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Structure cristalline des composes intermetalliques T~4~Co~3~ (T= Y, Gd, Tb, Dy, Ho, Er et Tm) +; +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1969 +_journal_volume 25 +_journal_page_first 710 +_journal_page_last 713 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.352 +_cell_length_b 11.352 +_cell_length_c 3.973 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 443.4 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.50 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542270 + diff --git a/20240531_ErCoIn_ternary_binary_backup/546194.cif b/20240531_ErCoIn_ternary_binary_backup/546194.cif new file mode 100644 index 0000000..879d0eb --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/546194.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 546194 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546194 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546194 +_database_code_PDF 04-005-7135 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetostriction in Some Rare-Earth-Co~3~ Compounds' +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1980 +_journal_volume 61 +_journal_page_first 537 +_journal_page_last 541 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.2 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.7 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 546194 + diff --git a/20240531_ErCoIn_ternary_binary_backup/546459.cif b/20240531_ErCoIn_ternary_binary_backup/546459.cif new file mode 100644 index 0000000..a1b4d20 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/546459.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 546459 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546459 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546459 +_database_code_PDF 04-005-7300 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydride Phases Based on Intermetallic Compounds with a Laves phase Structure Formed by Yttrium, Lanthanum, and the Lanthanides with the Metals of the Iron Triads +; +_journal_coden_ASTM RJICAQ +_journal_name_full 'Russ. J. Inorg. Chem.' +_journal_year 1979 +_journal_volume 24 +_journal_page_first 1130 +_journal_page_last 1132 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.139 +_cell_length_b 7.139 +_cell_length_c 7.139 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.8 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 546459 + diff --git a/20240531_ErCoIn_ternary_binary_backup/554971.cif b/20240531_ErCoIn_ternary_binary_backup/554971.cif new file mode 100644 index 0000000..a712fe8 --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/554971.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 554971 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_554971 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 554971 +_database_code_PDF 04-006-3758 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effects of substitution of chromium and nickel on the magnetic properties of Er~2~Co~17~ and Sm~2~Co~17~ +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1979 +_journal_volume 50 +_journal_page_first 2324 +_journal_page_last 2326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.272 +_cell_length_b 8.272 +_cell_length_c 8.093 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 479.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 554971 + diff --git a/20240531_ErCoIn_ternary_binary_backup/555230.cif b/20240531_ErCoIn_ternary_binary_backup/555230.cif new file mode 100644 index 0000000..0bb9bae --- /dev/null +++ b/20240531_ErCoIn_ternary_binary_backup/555230.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 555230 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_555230 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 555230 +_database_code_PDF 04-006-3995 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Field induced magnetic phase transition and magnetostriction in ErCo~3~, HoCo~3~ and Nd~2~Co~7~ single crystals +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 111 +_journal_page_first 83 +_journal_page_last 89 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 555230 + diff --git a/core/coordination/excel.py b/core/coordination/excel.py new file mode 100644 index 0000000..a95f700 --- /dev/null +++ b/core/coordination/excel.py @@ -0,0 +1,85 @@ +import time +import pandas as pd + +from cifkit import CifEnsemble +from core.prompts.progress import prompt_folder_progress +from core.prompts.intro import prompt_coordination_analysis_intro +from core.prompts.input import prompt_to_include_nested_files +from core.prompts.progress import ( + prompt_progress_current, + prompt_progress_finished, +) +from core.coordination.util import compute_delta + + +def save_excel_for_connections(cif_ensemble: CifEnsemble, output_dir): + + # Create an Excel writer object + writer = pd.ExcelWriter( + f"{output_dir}/CN_connections.xlsx", + engine="openpyxl", + ) + file_count = cif_ensemble.file_count + # Process each file + for i, cif in enumerate(cif_ensemble.cifs, start=1): + start_time = time.perf_counter() + prompt_progress_current( + i, cif.file_name, cif.supercell_atom_count, file_count + ) + + # Lazy loading - this is the computaitonally intensive step + connection_data = cif.CN_connections_by_best_methods + + # Create a list to store + all_data_for_excel = [] + + # Iterate over connection data and collect information + for label, connections in connection_data.items(): + # Used to add an empty row after a label + is_ref_element_text_written = False + + for connection in connections: + # Append a row for each connection + other_label = connection[0] + dist = connection[1] + delta_percent = compute_delta(label, other_label, dist) + + if not is_ref_element_text_written: + data_row = { + "Reference_label": label, + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": delta_percent, + } + all_data_for_excel.append(data_row) + + else: + data_row = { + "Reference_label": "", + "Other_label": other_label, + "Distance_Å": dist, + "∆ (%)": delta_percent, + } + all_data_for_excel.append(data_row) + + is_ref_element_text_written = True + + # Add an empty row after each label's connections + all_data_for_excel.append({}) + + # Convert the list of dictionaries to a DataFrame + df_temp = pd.DataFrame(all_data_for_excel) + + # Get the formula from the CIF and use it as sheet name + sheet_name = cif.file_name_without_ext + "_" + cif.formula + + # Time + elapsed_time = time.perf_counter() - start_time + df_temp.to_excel(writer, sheet_name=sheet_name, index=False) + prompt_progress_finished( + cif.file_name, cif.supercell_atom_count, elapsed_time + ) + + # Save the Excel file + writer._save() + print(f"Data successfully written {output_dir}.xlsx") diff --git a/core/coordination/json.py b/core/coordination/json.py new file mode 100644 index 0000000..27da433 --- /dev/null +++ b/core/coordination/json.py @@ -0,0 +1,40 @@ +import json +from cifkit import CifEnsemble +from core.coordination.util import compute_delta + + +def save_json_for_connections(cif_ensemble: CifEnsemble, output_dir): + + CN_json = {} + for cif in cif_ensemble.cifs: + connections = cif.CN_connections_by_best_methods + file_name = cif.file_name_without_ext + CN_json[file_name] = {} + + for label, connection_data in connections.items(): + CN_json[file_name][label] = [] + neighbor_count = 1 + for connection in connection_data: + other_label = connection[0] + distance = connection[1] + delta = compute_delta(label, other_label, distance) + sorted_label_pair = tuple(sorted((label, other_label))) + # Mixing info + mixing_info_per_label = cif.mixing_info_per_label_pair + + CN_json[file_name][label].append( + { + "connected_label": other_label, + "distance": distance, + "delta": delta, + "mixing": mixing_info_per_label[sorted_label_pair], + "neighbor": neighbor_count, + } + ) + neighbor_count += 1 + + json_path = f"{output_dir}/CN_connections.json" + with open(json_path, "w") as json_file: + json.dump(CN_json, json_file, indent=4) + + print(f"JSON data successfully written to {json_path}") diff --git a/core/coordination/util.py b/core/coordination/util.py new file mode 100644 index 0000000..a925997 --- /dev/null +++ b/core/coordination/util.py @@ -0,0 +1,29 @@ +import pandas as pd +import numpy as np +from cifkit.utils import string_parser + + +def compute_delta(ref_label, other_label, dist): + """Compute distance minus sum of atomic radii""" + ref_element = string_parser.get_atom_type_from_label(ref_label) + ref_element_rad = get_element_radius(ref_element) + + other_element = string_parser.get_atom_type_from_label(other_label) + other_element_rad = get_element_radius(other_element) + + rad_sum = ref_element_rad + other_element_rad + delta_percent = np.round( + (float(dist) - rad_sum) * 100 / rad_sum, + 3, + ) + return delta_percent + + +def get_element_radius(ref_element, filename="radii.xlsx", sheet_name="data"): + # Read the Excel file into a DataFrame + df = pd.read_excel(filename, sheet_name=sheet_name) + + # Filter the DataFrame to get the radius for the reference element + ref_element_rad = df.loc[df["Element"] == ref_element, "Radius"].values[0] + + return ref_element_rad diff --git a/core/prompts/input.py b/core/prompts/input.py index 5b64fdb..af79a8e 100644 --- a/core/prompts/input.py +++ b/core/prompts/input.py @@ -2,6 +2,16 @@ def prompt_to_include_nested_files(): - click.echo("\nWould you like to include nested .cif files?") + click.echo( + "\nWould you like to include nested .cif files in each folder above?" + ) add_nested_files = click.confirm("(Default: N)", default=False) return add_nested_files + + +def prompt_to_use_CN_bond_fractions(): + click.echo( + "\nWould like to use bond fractions in coordination number geometry?" + ) + is_CN_used = click.confirm("(Default: N)", default=False) + return is_CN_used diff --git a/core/prompts/intro.py b/core/prompts/intro.py index 9af12c4..5e2c488 100644 --- a/core/prompts/intro.py +++ b/core/prompts/intro.py @@ -1,21 +1,62 @@ import textwrap +import click def prompt_site_analysis_intro(): intro_prompt = textwrap.dedent( """ - === - Process for site analysis: - - [1] Preprocess and standardize atomic labels in each .cif file - [2] Forms supercell by shifting unitcell by +-1, +-1, +-1 - [3] Determines shortest unique atomic pairs and atomic mixing - [4] Indicates frequency and distances of bonding pairs. - [5] Identifies missing atomic pairs not observed across all CIF files. - [6] Generates histograms for each unique atomic pair. - - Let's get started! - === - """ + ========================SITE ANALYSIS============================ + Process for Site Analysis: + + [1] Preprocess and standardize atomic labels in each .cif file + [2] Form supercell by shifting unitcell by +-1, +-1, +-1 + [3] Determine shortest unique atomic pairs and atomic mixing + [4] Indicate frequency and distances of bonding pairs + [5] Identify missing atomic pairs not observed across all CIF files + [6] Generate histograms for each unique atomic pair + + Let's get started! + ========================================================================= + """ ) print(intro_prompt) + + +def prompt_system_analysis_intro(): + intro_prompt = textwrap.dedent( + """ + ============================SYSTEN ANALYSIS=========================== + Process for System Analysis: + + 4 types of folders are processed: + - Type 1. Binary files, 2 unique elements + - Type 2. Binary files, 3 unique elements + - Type 3. Ternary files, 3 unique elements + - Type 4. Ternary and binary combined, 3 unique elements + + Note: Nested folders containing .cif files are automatically added. + Note: Please refer to README.md for visualizations and Excel files. + ======================================================================= + """ + ) + click.echo(intro_prompt) + + +def prompt_coordination_analysis_intro(): + intro_prompt = textwrap.dedent( + """ + =========================COORDINAITON ANALYSIS======================= + Process for Coordination Analaysis: + + [1] Preprocess and standardize atomic labels in each .cif file + [2] Form supercell by shifting unitcell by +-1, +-1, +-1 + [3] Determine the best coordination geometry from 4 methods + [4] Save Excel file and JSON on nearest neighbor info + + Note: For the CN methods, please refer to README.md + Note: ∆ is (interatomic distance - sum of atomic radii). + You may provide your radii values by modifying the radii.xlsx file. + ======================================================================= + """ + ) + click.echo(intro_prompt) diff --git a/core/prompts/progress.py b/core/prompts/progress.py index cfb133a..2d01aa1 100644 --- a/core/prompts/progress.py +++ b/core/prompts/progress.py @@ -1,13 +1,11 @@ from click import style, echo -def prompt_folder_progress(i, dir_name, dirs_total_count, file_count=None): +def prompt_folder_progress(i, dir_name, dirs_total_count): count = 70 echo("\n") echo("=" * count) # Top line of '=' characters - echo( - f"Processing {dir_name}, {file_count} files, ({i} out of {dirs_total_count})" - ) + echo(f"Processing {dir_name}, ({i} out of {dirs_total_count})") echo("=" * count) # Bottom line of '=' characters diff --git a/core/run/coordination_analysis.py b/core/run/coordination_analysis.py index abb8a9a..59a55ff 100644 --- a/core/run/coordination_analysis.py +++ b/core/run/coordination_analysis.py @@ -1,113 +1,49 @@ -from core.util import folder, prompt +import os +import json +import time import pandas as pd -from cifkit import Cif -from cifkit.utils import string_parser import numpy as np +from cifkit import CifEnsemble +from cifkit.utils import string_parser +from core.util import folder, prompt +from core.util import folder +from core.prompts.progress import prompt_folder_progress +from core.prompts.intro import prompt_coordination_analysis_intro +from core.prompts.input import prompt_to_include_nested_files +from core.coordination.util import compute_delta +from core.coordination.excel import save_excel_for_connections +from core.coordination.json import save_json_for_connections def run_coordination(script_path): - dir_names_with_cif = folder.get_cif_dir_names(script_path) + prompt_coordination_analysis_intro() + dir_names_with_cif = folder.get_cif_dir_paths(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_cif, ".cif" ) - process_folders(selected_dirs) + + # Would you like to include nested .cif files? + include_nested_files = prompt_to_include_nested_files() + process_folders(selected_dirs, include_nested_files) -def process_folders(selected_dirs): +def process_folders(selected_dirs, include_nested_files): num_selected_dirs = len(selected_dirs) + for idx, dir_path in enumerate(selected_dirs.values(), start=1): - prompt.echo_folder_progress(idx, dir_path, num_selected_dirs) - process_each_folder(dir_path) + prompt_folder_progress(idx, dir_path, num_selected_dirs) + process_each_folder(dir_path, include_nested_files) -def process_each_folder(dir_path): - file_paths = folder.get_file_path_list(dir_path) +def process_each_folder(dir_path, include_nested_files): + cif_ensemble = CifEnsemble(dir_path, add_nested=include_nested_files) output_dir = folder.create_folder_under_output_dir( dir_path, "coordination" ) - # Create an Excel writer object - writer = pd.ExcelWriter( - f"{output_dir}/CN_connections.xlsx", - engine="openpyxl", - ) - - # Process each file - for file_path in file_paths: - cif = Cif(file_path) - connection_data = cif.CN_connections_by_best_methods - - # Create a list to store - all_data_for_excel = [] - - # Iterate over connection data and collect information - for ( - label, - connections, - ) in connection_data.items(): - ref_element = string_parser.get_atom_type_from_label(label) - ref_element_rad = get_radius(ref_element) - - # Used to add an empty row after a label - is_ref_element_text_written = False - - for connection in connections: - # Append a row for each connection - other_label = connection[0] - dist = connection[1] - - other_element = string_parser.get_atom_type_from_label( - other_label - ) - other_element_rad = get_radius(other_element) - - rad_sum = ref_element_rad + other_element_rad - delta_percent = np.round( - (float(dist) - rad_sum) * 100 / rad_sum, - 3, - ) - if not is_ref_element_text_written: - all_data_for_excel.append( - { - "Reference_label": label, - "Other_label": other_label, - "Distance_Å": dist, - "∆ (%)": delta_percent, - } - ) - else: - all_data_for_excel.append( - { - "Reference_label": "", - "Other_label": other_label, - "Distance_Å": dist, - "∆ (%)": delta_percent, - } - ) - is_ref_element_text_written = True - - # Add an empty row after each label's connections - all_data_for_excel.append({}) - - # Convert the list of dictionaries to a DataFrame - df_temp = pd.DataFrame(all_data_for_excel) - - # Get the formula from the CIF and use it as sheet name - sheet_name = cif.file_name_without_ext + "_" + cif.formula - - # Save the DataFrame to a separate sheet in the Excel file - df_temp.to_excel(writer, sheet_name=sheet_name, index=False) - - # Save the Excel file - writer._save() - print(f"Data successfully written {output_dir}.xlsx") - - -def get_radius(ref_element, filename="radii.xlsx", sheet_name="data"): - # Read the Excel file into a DataFrame - df = pd.read_excel(filename, sheet_name=sheet_name) - - # Filter the DataFrame to get the radius for the reference element - ref_element_rad = df.loc[df["Element"] == ref_element, "Radius"].values[0] - return ref_element_rad + # Save + save_excel_for_connections(cif_ensemble, output_dir) + print("Preparing JSON data...") + # Save JSON + save_json_for_connections(cif_ensemble, output_dir) diff --git a/core/run/site_analysis.py b/core/run/site_analysis.py index 0217a9b..a279e3f 100644 --- a/core/run/site_analysis.py +++ b/core/run/site_analysis.py @@ -15,7 +15,7 @@ def run_site_analysis(script_path): - """Runs the bond extraction procedure""" + """Run the bond extraction procedure""" prompt_site_analysis_intro() # Which folders would you like to process? @@ -25,55 +25,58 @@ def run_site_analysis(script_path): ) # Would you like to include nested .cif files? - add_nested_files = prompt_to_include_nested_files() - generate_save_site_data(selected_dirs, add_nested_files) + add_nested = prompt_to_include_nested_files() - -def generate_save_site_data(selected_dirs, add_nested_files): + # Process each folder selected num_selected_dirs = len(selected_dirs) for idx, (_, dir_path) in enumerate(selected_dirs.items(), start=1): prompt_folder_progress(idx, dir_path, num_selected_dirs) + generate_site_analysis_data(dir_path, add_nested) - if add_nested_files: - cif_ensemble = CifEnsemble(dir_path, add_nested_files=True) - else: - cif_ensemble = CifEnsemble(dir_path) - site_unique_site_pair_data = ( - site_handler.get_site_pair_data_ordered_by_mendeleev(cif_ensemble) - ) +def generate_site_analysis_data(dir_path, add_nested) -> CifEnsemble: + if add_nested: + cif_ensemble = CifEnsemble(dir_path, add_nested=True) + else: + cif_ensemble = CifEnsemble(dir_path) - site_unique_element_pair_data = ( - site_handler.filter_with_minimum_distance_per_file( - site_unique_site_pair_data - ) - ) + site_unique_site_pair_data = ( + site_handler.get_site_pair_data_ordered_by_mendeleev(cif_ensemble) + ) - missing_element_pairs = bond_missing.get_sorted_missing_pairs( - site_unique_element_pair_data + site_unique_element_pair_data = ( + site_handler.filter_with_minimum_distance_per_file( + site_unique_site_pair_data ) + ) - # PART 4: SAVE & PLOT - excel.save_excel_json( - site_unique_site_pair_data, - site_unique_element_pair_data, - dir_path, - ) + missing_element_pairs = bond_missing.get_sorted_missing_pairs( + site_unique_element_pair_data + ) - # Save text file with element pairs - writer.write_summary_and_missing_pairs_with_element_dict( - site_unique_element_pair_data, - missing_element_pairs, - "summary_element.txt", - dir_path, - ) + # PART 4: SAVE & PLOT + excel.save_excel_json( + site_unique_site_pair_data, + site_unique_element_pair_data, + dir_path, + ) - echo("Generating histograms...") - # Draw histograms - histogram.draw_histograms( - site_unique_site_pair_data, - site_unique_element_pair_data, - dir_path, - ) + # Save text file with element pairs + writer.write_summary_and_missing_pairs_with_element_dict( + site_unique_element_pair_data, + missing_element_pairs, + "summary_element.txt", + dir_path, + ) + + echo("Generating histograms...") + # Draw histograms + histogram.draw_histograms( + site_unique_site_pair_data, + site_unique_element_pair_data, + dir_path, + ) + + echo("Histograms saved.") - echo("Histograms saved.") + return cif_ensemble diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py index 7e62012..11d7194 100644 --- a/core/run/system_analysis.py +++ b/core/run/system_analysis.py @@ -5,7 +5,6 @@ ) from core.run import site_analysis -from core.util import prompt, folder from core.prompts.progress import prompt_folder_progress from core.util import formula_parser from core.util.bond import ( @@ -22,52 +21,51 @@ ) from core.system import color_map from core.system.figure_util import get_bond_fractions_data_for_figures +from core.util import folder +from core.prompts.intro import prompt_system_analysis_intro +from core.prompts import input def run_system_analysis(script_path): - prompt.prompt_system_analysis_intro() + prompt_system_analysis_intro() # Display folders containing up to 3 unique elements per folder dir_paths = folder.choose_binary_ternary_dir(script_path) - for idx, top_dir_path in enumerate(dir_paths, start=1): - cif_ensemble_with_nested = CifEnsemble( - top_dir_path, add_nested_files=True - ) + # Would you like to use bond fractions in coordination numbers? + is_CN_used = input.prompt_to_use_CN_bond_fractions() + + # Process each folder + for idx, dir_path in enumerate(dir_paths, start=1): + + prompt_folder_progress(idx, dir_path, len(dir_paths)) + conduct_system_analysis(dir_path, is_CN_used=is_CN_used) - prompt_folder_progress( - idx, - top_dir_path, - len(dir_paths), - cif_ensemble_with_nested.file_count, - ) - # Process another system analysis - conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) +def conduct_system_analysis(dir_path, is_CN_used=False): -def conduct_system_analysis( - top_dir_path, cif_ensemble_with_nested: CifEnsemble -): - site_analysis.generate_save_site_data( - [top_dir_path], add_nested_files=True + # Conduct system analysis + cif_ensemble_with_nested = site_analysis.generate_site_analysis_data( + dir_path, add_nested=True ) + + dir_path = cif_ensemble_with_nested.dir_path """ Step 1. Update JSON with formula and structural info """ - # Read the JSON file - updated_json_file_path = get_site_json_site_data_path(top_dir_path) + updated_json_file_path = get_site_json_site_data_path(dir_path) """ Step 2. Build dict containing bond/formula/file info per structure """ output_dir = folder.create_folder_under_output_dir( - top_dir_path, "system_analysis" + dir_path, "system_analysis" ) elements = cif_ensemble_with_nested.unique_elements - unique_formulas = cif_ensemble_with_nested.unique_formulas + formulas_no_tag = cif_ensemble_with_nested.unique_formulas all_bond_pairs = get_pairs_sorted_by_mendeleev(list(elements)) structures = cif_ensemble_with_nested.unique_structures structure_dict = structure_handler.get_structure_dict( @@ -106,16 +104,19 @@ def conduct_system_analysis( print("Only a total of 2 or 3 elements must be found in the folder.") return - is_CN_used = False - - single.draw_hexagon_for_individual_figure( - bond_fraction_per_structure_data, output_dir, is_CN_used + is_binary = structure_util.get_is_single_binary(formulas_no_tag) + is_binary_mixed = structure_util.get_is_binary_mixed(formulas_no_tag) + is_ternary = structure_util.get_is_ternary(formulas_no_tag) + is_binary_ternary_combined = structure_util.get_is_binary_ternary_combined( + formulas_no_tag ) - is_binary = structure_util.get_is_single_binary(unique_formulas) - is_ternary = structure_util.get_is_ternary(unique_formulas) - is_binary_ternary_combined = structure_util.get_is_binary_ternary_combined( - unique_formulas + # Plot single + single.draw_hexagon_for_individual_figure( + bond_fraction_per_structure_data, + output_dir, + elements, + is_CN_used, ) # Plot binary @@ -125,23 +126,23 @@ def conduct_system_analysis( output_dir, is_CN_used, ) + formulas_with_tag = structure_util.get_unique_formulas_tag(structure_dict) - if is_ternary or is_binary_ternary_combined: + if is_ternary or is_binary_ternary_combined or is_binary_mixed: ternary_handler.draw_ternary_figure( bond_fraction_per_structure_data, bond_pairs_ordered, - unique_formulas, + formulas_with_tag, (R, M, X), output_dir, is_CN_used, ) - # system_color.plot_ternary_color_map( - # unique_formulas, - # structure_dict, - # possible_bond_pairs, - # output_dir, - # ) + color_map.plot_ternary_color_map( + bond_fraction_per_structure_data, + (R, M, X), + output_dir, + ) def get_site_json_site_data_path(dir_path): diff --git a/core/site/handler.py b/core/site/handler.py index 320aa71..344c9a9 100644 --- a/core/site/handler.py +++ b/core/site/handler.py @@ -75,9 +75,8 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble: CifEnsemble): } ) - # Recordt time - end_time = time.perf_counter() - elapsed_time = end_time - start_time + # Record time + elapsed_time = time.perf_counter() - start_time prompt_progress_finished( cif.file_name, cif.supercell_atom_count, elapsed_time diff --git a/core/system/color_map.py b/core/system/color_map.py index a9bb75b..be79208 100644 --- a/core/system/color_map.py +++ b/core/system/color_map.py @@ -12,40 +12,39 @@ get_hexagon_vertex_colors, ) from core.system import structure_util +from core.system.figure_util import ( + parse_bond_fractions_formulas, +) def plot_ternary_color_map( - unique_formulas, - structure_dict, - possible_bond_pairs, + bond_fraction_per_structure_data, + RMX, output_dir, ): - # Save individual images save_color_map( - unique_formulas, - structure_dict, - possible_bond_pairs, + bond_fraction_per_structure_data, + RMX, output_dir, is_colors_combined=False, ) - # Save one stacked image save_color_map( - unique_formulas, - structure_dict, - possible_bond_pairs, + bond_fraction_per_structure_data, + RMX, output_dir, is_colors_combined=True, ) def save_color_map( - unique_formulas, - structure_dict, - possible_bond_pairs, + bond_fraction_per_structure_data, + RMX, output_dir, is_colors_combined, ): + + R, M, X = RMX # Plot the overlayed ternary diagrams fig, ax = plt.subplots() triangulations = [] @@ -57,15 +56,12 @@ def save_color_map( mesh_grid_points = 1000 # Draw boundary edges - ( - R, - M, - X, - ) = formula_parser.get_RMX_from_formulas(unique_formulas) corners = [(0, 0), (1, 0), (0.5, np.sqrt(3) / 2)] # Color 6 colors for ternary colors = get_hexagon_vertex_colors(False) + + # For each color for i, color in enumerate(colors): ternary.add_vertex_labels( corners[0], @@ -77,25 +73,24 @@ def save_color_map( f"{X}-{X}", ], ) - formulas = [] x_all_per_bond_type = [] y_all_per_bond_type = [] z_all_per_bond_type = [] # Loop through each formula - for formula in unique_formulas: - ( - bond_fractions, - _, - ) = structure_util.extract_bond_info_per_formula( - formula, structure_dict + + # Get all unique formulas + for _, data in bond_fraction_per_structure_data.items(): + bond_fractions, bnod_fractions_CN, bond_pairs, formulas = ( + parse_bond_fractions_formulas(data) ) + formula = formulas[0] # Skip ternary formulas with a tag tag = formula_parser.extract_tag(formula) if tag: continue - bond_fractions_first_structure = bond_fractions[0] + bond_fraction = bond_fractions[i] ( A_norm_comp, B_norm_comp, @@ -109,8 +104,7 @@ def save_color_map( y_coord = (np.sqrt(3) / 2) * C_norm_comp / total x_all_per_bond_type.append(x_coord) y_all_per_bond_type.append(y_coord) - z_all_per_bond_type.append(bond_fractions_first_structure[i]) - formulas.append(formula) + z_all_per_bond_type.append(bond_fraction) """ If it is Er-Er (i=0) or Co-Co (i=2) or In-In (i=4), include (1,0,0), (0,1,0), (0,0,1) @@ -165,9 +159,6 @@ def save_color_map( cmap=custom_color_map, alpha=1 - transparency, ) - bond_pair_string = ( - possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] - ) ax.plot( [corners[0][0], corners[1][0]], @@ -192,7 +183,7 @@ def save_color_map( ax.figure.savefig( join( output_dir, - f"color_map_{bond_pair_string}.png", + f"color_map_{bond_pairs[i]}.png", ), dpi=300, ) @@ -207,9 +198,6 @@ def save_color_map( cmap=custom_color_map, alpha=1 - transparency, ) - bond_pair_string = ( - possible_bond_pairs[i][0] + "-" + possible_bond_pairs[i][1] - ) ternary.add_vertex_labels( corners[0], diff --git a/core/system/hexagon.py b/core/system/hexagon.py index 91d9d96..4873e19 100644 --- a/core/system/hexagon.py +++ b/core/system/hexagon.py @@ -104,7 +104,6 @@ def draw_colored_and_black_lines( for i, _ in enumerate(colors): x_hex_pt = x_hex_pts[i] y_hex_pt = y_hex_pts[i] - print(bond_fractions[i]) bond_fraction = bond_fractions[i] x_color_pt, y_color_pt = get_norm_positions( x_hex_pt, y_hex_pt, center_pt, bond_fraction diff --git a/core/system/single.py b/core/system/single.py index 2f1af9e..fe819ea 100644 --- a/core/system/single.py +++ b/core/system/single.py @@ -8,8 +8,11 @@ def draw_hexagon_for_individual_figure( - bond_fractions_data, output_dir, is_CN_used + bond_fractions_data, output_dir, elements, is_CN_used ): + """ + Draw individual hexagons + """ if is_CN_used: individuals_dir = os.path.join(output_dir, "individuals_CN") @@ -35,6 +38,8 @@ def draw_hexagon_for_individual_figure( formula_font_size = 15 formula_offset = -2.5 + formulas_no_tag_for_hexagon = [] + for structure, data in bond_fractions_data.items(): bond_fractions, bnod_fractions_CN, bond_pairs, formulas = ( parse_bond_fractions_formulas(data) @@ -119,9 +124,39 @@ def draw_hexagon_for_individual_figure( plt.close(fig) hexagon_image_files.append(hexagon_filepath) + # Add the formula used, without thet ag + formula_no_tag = formula_parser.remove_tag_with_underscore(formulas[0]) + formulas_no_tag_for_hexagon.append(formula_no_tag) + """ Save composite figures files + - We need to order the hexagons by normalized fraction of X, M, etc. """ + parsed_norm_formulas = [ + formula_parser.get_parsed_norm_formula(formula) + for formula in formulas_no_tag_for_hexagon + ] + + if len(elements) == 3: + R, M, X = formula_parser.get_RMX_from_elements(elements) + sorted_indices = get_sorted_indices_by_ternary_elements( + parsed_norm_formulas, X, M, R + ) + + # Generate ordered bond pairs for 2 unique elements + if len(elements) == 2: + A, B = formula_parser.get_AB_from_elements(elements) + sorted_indices = get_sorted_indices_by_binary_elements( + parsed_norm_formulas, B, A + ) + + print("Sorted indices:", sorted_indices) + + # Sort hexagon image files according to the sorted indices + sorted_hexagon_image_files = [ + hexagon_image_files[i] for i in sorted_indices + ] + # Constants for the layout max_images_per_figure = 12 rows_per_figure = 4 @@ -129,17 +164,18 @@ def draw_hexagon_for_individual_figure( # Calculate the number of figures needed num_figures = int( - np.ceil(len(hexagon_image_files) / max_images_per_figure) + np.ceil(len(sorted_hexagon_image_files) / max_images_per_figure) ) + # Loop through each figure to be created for fig_idx in range(num_figures): # Calculate the range of images for this figure start_idx = fig_idx * max_images_per_figure end_idx = min( (fig_idx + 1) * max_images_per_figure, - len(hexagon_image_files), + len(sorted_hexagon_image_files), ) - current_images = hexagon_image_files[start_idx:end_idx] + current_images = sorted_hexagon_image_files[start_idx:end_idx] # Create figure and axes fig, axs = plt.subplots( @@ -181,3 +217,53 @@ def draw_hexagon_for_individual_figure( fig.savefig(composite_filepath, dpi=300) plt.close(fig) print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") + + +def get_sorted_indices_by_binary_elements( + parsed_formulas, primary_element, secondary_element +): + element_data = [] + + # Collect the relevant fractions for primary and secondary elements + for index, parsed_formula in enumerate(parsed_formulas): + element_dict = dict(parsed_formula) + + primary_fraction = float(element_dict.get(primary_element, 0)) + secondary_fraction = float(element_dict.get(secondary_element, 0)) + + element_data.append((index, primary_fraction, secondary_fraction)) + + # Sort by primary element fraction, then by secondary element fraction + element_data.sort(key=lambda x: (x[1], x[2])) + + # Extract the original indices in sorted order + sorted_indices = [index for index, _, _ in element_data] + + return sorted_indices + + +def get_sorted_indices_by_ternary_elements( + parsed_formulas, primary_element, secondary_element, tertiary_element +): + element_data = [] + + # Collect the relevant fractions for primary, secondary, and tertiary elements + for index, parsed_formula in enumerate(parsed_formulas): + element_dict = dict(parsed_formula) + + # Get fractions, default to 0 if the element is not found + primary_fraction = float(element_dict.get(primary_element, 0)) + secondary_fraction = float(element_dict.get(secondary_element, 0)) + tertiary_fraction = float(element_dict.get(tertiary_element, 0)) + + element_data.append( + (index, primary_fraction, secondary_fraction, tertiary_fraction) + ) + + # Sort by primary element fraction, then by secondary, then by tertiary + element_data.sort(key=lambda x: (x[1], x[2], x[3])) + + # Extract the original indices in sorted order + sorted_indices = [index for index, _, _, _ in element_data] + + return sorted_indices diff --git a/core/system/structure_util.py b/core/system/structure_util.py index 34a9724..f48040a 100644 --- a/core/system/structure_util.py +++ b/core/system/structure_util.py @@ -33,7 +33,6 @@ def init_structure_data(pairs): def init_structure_dict(unique_structures, all_pairs_in_the_system): - print("All pairs in the system:", all_pairs_in_the_system) structure_dict = { structure: init_structure_data(all_pairs_in_the_system) for structure in unique_structures @@ -75,6 +74,18 @@ def add_files_and_formula( return structure_dict +def get_unique_formulas_tag(structure_dict): + # Get all formluas with tags applied + formulas_with_tag = set() + + for structure in structure_dict: + formulas = structure_dict[structure]["formulas"] + for formula in formulas: + formulas_with_tag.add(formula) + + return formulas_with_tag + + def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): json_data = read_json_data(updated_json_file_path) for pair, datasets in json_data.items(): @@ -199,7 +210,7 @@ def get_is_single_binary(unique_formulas): ) -def get_is_double_binary(unique_formulas): +def get_is_binary_mixed(unique_formulas): # Check if all formulas are binary compounds. is_all_binary = all( formula_parser.get_num_element(formula) == 2 @@ -211,7 +222,6 @@ def get_is_double_binary(unique_formulas): formula_parser.get_unique_elements_from_formulas(unique_formulas) ) - # Return True if all compounds are binary and exactly three unique elements exist. return is_all_binary and unique_elements_count == 3 diff --git a/core/system/ternary.py b/core/system/ternary.py index e3aeade..ed7251f 100644 --- a/core/system/ternary.py +++ b/core/system/ternary.py @@ -59,22 +59,14 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): """ Draw extra edges on the traingle with tags found on binary compounds """ - + print("Print unique formulas", unique_formulas) # First from the structure dict, we get all unique formulas formula_tag_tuples = string_parser.parse_formulas_with_underscore( unique_formulas ) - ( - R, - M, - X, - ) = RMX tags_count = formula_parser.count_formula_with_tags_in_ternary( - formula_tag_tuples, - R, - M, - X, + formula_tag_tuples, RMX ) # Draw edges of the traingle # The following is the not refactored logic at the moment for flexibility @@ -85,28 +77,26 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): (tuple(v1), tuple(v2)): "MX", } + print(tags_count) + extra_edge_line_width = 0.5 for (start, end), key in edges.items(): start_vertex = np.array(start) end_vertex = np.array(end) x_shift, y_shift = 0, 0 - # Handle 'ht' condition - if tags_count.get(f"{key}_ht", 0): - # Custom shifts based on the key - shift_amount = 0.3 + # Handle 'lt' condition + if tags_count.get(f"{key}_lt", 0): + # Smaller shifts + shift_amount = 0.1 if key == "RM": y_shift = -shift_amount elif key == "MX": x_shift = shift_amount elif key == "RX": x_shift = -shift_amount - new_p1 = ternary_handler.shift_points_xy( - start_vertex, x_shift, y_shift - ) - new_p2 = ternary_handler.shift_points_xy( - end_vertex, x_shift, y_shift - ) + new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) + new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) plt.plot( [new_p1[0], new_p2[0]], [new_p1[1], new_p2[1]], @@ -115,9 +105,9 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): lw=extra_edge_line_width, ) - # Handle 'lt' condition - if tags_count.get(f"{key}_lt", 0): - # Smaller shifts + # Handle 'ht' condition + if tags_count.get(f"{key}_ht", 0): + # Custom shifts based on the key shift_amount = 0.2 if key == "RM": y_shift = -shift_amount @@ -125,12 +115,8 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): x_shift = shift_amount elif key == "RX": x_shift = -shift_amount - new_p1 = ternary_handler.shift_points_xy( - start_vertex, x_shift, y_shift - ) - new_p2 = ternary_handler.shift_points_xy( - end_vertex, x_shift, y_shift - ) + new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) + new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) plt.plot( [new_p1[0], new_p2[0]], [new_p1[1], new_p2[1]], @@ -142,19 +128,15 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): # Assume handling 'others' or any condition needing a larger shift if tags_count.get(f"{key}_others", 0): # Larger shifts, example with a hypothetical 'others' condition - shift_amount = 0.1 + shift_amount = 0.3 if key == "RM": y_shift = -shift_amount elif key == "MX": x_shift = shift_amount elif key == "RX": x_shift = -shift_amount - new_p1 = ternary_handler.shift_points_xy( - start_vertex, x_shift, y_shift - ) - new_p2 = ternary_handler.shift_points_xy( - end_vertex, x_shift, y_shift - ) + new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) + new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) plt.plot( [new_p1[0], new_p2[0]], [new_p1[1], new_p2[1]], @@ -420,7 +402,7 @@ def draw_hexagon_for_binary_formula( A_norm_index, B_norm_index, ) - if tag == "hex": + if tag == "hex" or tag == "rt": center_pt = center_pt elif tag == "lt": center_pt = shift_points_xy(center_pt, 0.0, -0.1) @@ -448,7 +430,7 @@ def draw_hexagon_for_binary_formula( A_norm_index, 0.0, ) - if tag == "hex": + if tag == "hex" or tag == "rt": center_pt = center_pt elif tag == "lt": center_pt = shift_points_xy(center_pt, -0.1, 0.0) @@ -477,7 +459,7 @@ def draw_hexagon_for_binary_formula( 0, (1 - B_norm_index), ) - if tag == "hex": + if tag == "hex" or tag == "rt": center_pt = center_pt elif tag == "lt": center_pt = shift_points_xy(center_pt, 0.1, 0.0) diff --git a/core/system/ternary_handler.py b/core/system/ternary_handler.py index 7d80285..87e5a06 100644 --- a/core/system/ternary_handler.py +++ b/core/system/ternary_handler.py @@ -42,12 +42,6 @@ def draw_ternary_figure( """ Draw each hexagon point on the traingle. """ - # Get orderd R, M, X to find the position of binary compounds - ( - R, - M, - X, - ) = RMX # Get all unique formulas for _, data in bond_fraction_per_structure_data.items(): @@ -70,7 +64,7 @@ def draw_ternary_figure( is_CN_used, ) - # For binary + # For binary - shift center position with tags if num_of_elements == 2: tag = formula_parser.extract_tag(formula) center_pt = ternary.draw_hexagon_for_binary_formula( @@ -86,7 +80,12 @@ def draw_ternary_figure( # Add formula and dot for each hexagon ternary.draw_center_dot_formula(center_pt, formula) - output_filepath = os.path.join(output_dir, "ternary.png") + # Save figure + if is_CN_used: + output_filepath = os.path.join(output_dir, "ternary_CN.png") + else: + output_filepath = os.path.join(output_dir, "ternary.png") + plt.axis("off") plt.savefig(output_filepath, dpi=300) plt.close() diff --git a/core/util/folder.py b/core/util/folder.py index 74bf282..2e03fe9 100644 --- a/core/util/folder.py +++ b/core/util/folder.py @@ -78,7 +78,7 @@ def get_dir_list(ext, script_path): return matching_dir_names -def get_dir_paths_with_two_or_three_unique_elements(script_path): +def get_dir_paths_with_two_or_three_elements_nested(script_path): """ Allow the user to select a binary/ternary directory containing CIF files with 2 or 3 unique elements. Also include the list of these elements @@ -86,27 +86,27 @@ def get_dir_paths_with_two_or_three_unique_elements(script_path): """ # List all directories under the script path that contain .cif files, including nested folders dir_paths = get_cif_dir_paths(script_path) - two_or_three_elements_dirs = {} + biarny_ternary_dir_paths = {} for dir_path in dir_paths: - cif_ensemble = CifEnsemble(dir_path, add_nested_files=True) + cif_ensemble = CifEnsemble(dir_path, preprocess=False, add_nested=True) unique_elements_count = len(cif_ensemble.unique_elements) if unique_elements_count == 2 or unique_elements_count == 3: file_count = len( cif_ensemble.cifs ) # Assuming cif_ensemble.cifs returns a list of cif files - two_or_three_elements_dirs[dir_path] = { + biarny_ternary_dir_paths[dir_path] = { "element_count": unique_elements_count, "elements": cif_ensemble.unique_elements, "file_count": file_count, } - return two_or_three_elements_dirs + return biarny_ternary_dir_paths def choose_binary_ternary_dir(script_path): - binary_ternary_dir_paths = get_dir_paths_with_two_or_three_unique_elements( + binary_ternary_dir_paths = get_dir_paths_with_two_or_three_elements_nested( script_path ) @@ -116,10 +116,7 @@ def choose_binary_ternary_dir(script_path): return # Print available directories - print( - "\nAvailable folders containing 2 or 3 unique elements including .cif files" - " in nested folders:" - ) + print("\nAvailable folders containing 2 or 3 unique elements:") dir_path_list = list(binary_ternary_dir_paths.keys()) @@ -129,7 +126,7 @@ def choose_binary_ternary_dir(script_path): elements = ", ".join(dir_info["elements"]) file_count = dir_info["file_count"] print( - f"{idx}. {dir_path} - {element_count} elements ({elements}), {file_count} files" + f"{idx}. {dir_path}, {element_count} elements ({elements}), {file_count} files" ) # Ask user to choose all or select specific folders diff --git a/core/util/formula_parser.py b/core/util/formula_parser.py index 68e9b10..f5e4145 100644 --- a/core/util/formula_parser.py +++ b/core/util/formula_parser.py @@ -34,7 +34,7 @@ def get_normalized_formula(formula): def get_unique_elements(formula: str) -> list[str]: - "Return a set of elements parsed from a formula." + """Return a set of elements parsed from a formula.""" elements = get_parsed_formula(formula) unique_elements = [element for element, _ in elements] return unique_elements @@ -42,7 +42,7 @@ def get_unique_elements(formula: str) -> list[str]: def get_num_element(formula): """ - Returns the number of elements. + Return the number of elements. """ elements = get_parsed_formula(formula) return len(elements) @@ -50,7 +50,7 @@ def get_num_element(formula): def get_parsed_formula(formula): """ - Returns a list of tuples, each tuple containing element and index. + Return a list of tuples, each tuple containing element and index. """ pattern = r"([A-Z][a-z]*)(\d*\.?\d*)" @@ -60,7 +60,7 @@ def get_parsed_formula(formula): def get_parsed_norm_formula(formula): """ - Returns a list of tuples, each tuple containing element + Return a list of tuples, each tuple containing element and normalized index. """ normalized_formula = get_normalized_formula(formula) @@ -70,14 +70,14 @@ def get_parsed_norm_formula(formula): def get_unique_elements_from_formulas(formulas: list[str]): """ - Returns unique elements from a list of formulas. + Return unique elements from a list of formulas. """ unique_elements = set() # Create a set to store unique elements for formula in formulas: parsed_formula = get_parsed_formula( formula - ) # Assume this function returns a list of tuples + ) # Assume this function return a list of tuples for element, _ in parsed_formula: if element: # Ensure that element is not empty unique_elements.add(element) # Add the element to the set @@ -97,7 +97,7 @@ def sort_by_mendeleev(elements): def get_subscripted_string(formula): """ - Returns a subscripted formula used for plotting. + Return a subscripted formula used for plotting. """ # Use regular expression to find elements and numbers formatted_formula = re.sub( @@ -151,12 +151,13 @@ def get_AB_from_elements(unique_elements: list[str]): return A_element, B_element -def count_formula_with_tags_in_ternary(formula_tag_tuples, R, M, X): +def count_formula_with_tags_in_ternary(formula_tag_tuples, RMX): """ Count RM_ht, RM_lt, RX_ht, RX_lt, MX_lt, MX_ht combinations, and other combinations with unspecified suffixes, given the definitions of R, M, and X elements. """ + R, M, X = RMX counts = { "RM_ht": 0, "RM_lt": 0, @@ -179,7 +180,7 @@ def extract_elements(formula): elements_set = set(elements) # Ignore hex, should be plotted on the main line - if tag == "hex": + if tag == "hex" or tag == "rt": continue # Check and increment the appropriate counter @@ -219,6 +220,12 @@ def extract_tag(formula_tag): return None # Return None if there is no tag +def remove_tag_with_underscore(formula_tag): + # Split the string at each underscore and take the first part + parts = formula_tag.split("_") + return parts[0] + + def get_composition_from_binary_ternary( formula: str, elements: tuple[str] ) -> tuple[float]: diff --git a/core/util/prompt.py b/core/util/prompt.py index 4ab4ca9..42142a7 100644 --- a/core/util/prompt.py +++ b/core/util/prompt.py @@ -1,6 +1,4 @@ -import textwrap import click -from click import style, echo import json from cifkit.utils import folder @@ -79,17 +77,6 @@ def print_dict_in_json(data): print(json.dumps(data, indent=4, sort_keys=True)) -def prompt_system_analysis_intro(): - echo( - "\nNote: All of the .cif files must be either binary or ternary files" - " or combined. Only up to 3 unique elements are allowed." - " If the shortest distance from each site is NOT calculated with option [1]," - " the program will run option [1] automatically. Also, if there is a new .cif" - " added to the folder, it will run option [1] again." - " This option also processes all .cif files including nested folders." - ) - - def log_conneted_points(all_labels_connections): for ( label, diff --git a/tests/core/coordination/test_coordination.py b/tests/core/coordination/test_coordination.py new file mode 100644 index 0000000..7f9219e --- /dev/null +++ b/tests/core/coordination/test_coordination.py @@ -0,0 +1,9 @@ +from core.run import coordination_analysis as CA +import pytest + + +@pytest.mark.slow +def test_coordination_analysis_run(): + dir_path = "20240616_cifkit_test" + include_nested_files = False + CA.process_each_folder(dir_path, include_nested_files) diff --git a/tests/core/site/test_site.py b/tests/core/site/test_site.py index f0c3fdd..967558a 100644 --- a/tests/core/site/test_site.py +++ b/tests/core/site/test_site.py @@ -1,6 +1,6 @@ import pytest from cifkit import CifEnsemble -from core.run.site_analysis import generate_save_site_data +from core.run.site_analysis import generate_site_analysis_data import json import os import shutil @@ -8,7 +8,9 @@ @pytest.mark.slow def test_run_site_without_nested_files(): - generate_save_site_data(["tests/data/site_test"], add_nested_files=False) + generate_site_analysis_data( + ["tests/data/site_test"], add_nested_files=False + ) output_directory = "tests/data/site_test/output" with open( os.path.join(output_directory, "site_test_element_pairs.json"), "r" @@ -79,7 +81,9 @@ def test_run_site_without_nested_files(): @pytest.mark.slow def test_run_site_with_nested_files(): - generate_save_site_data(["tests/data/site_test"], add_nested_files=True) + generate_site_analysis_data( + ["tests/data/site_test"], add_nested_files=True + ) output_directory = "tests/data/site_test/output" with open( os.path.join(output_directory, "site_test_element_pairs.json"), "r" @@ -161,7 +165,7 @@ def test_run_site_with_nested_files(): @pytest.mark.slow def test_single_file(): - generate_save_site_data( + generate_site_analysis_data( ["tests/core/site/cifs/single_file_1955204"], add_nested_files=False ) """ diff --git a/tests/core/system/test_system.py b/tests/core/system/test_system.py index ac3f185..a72afb7 100644 --- a/tests/core/system/test_system.py +++ b/tests/core/system/test_system.py @@ -3,36 +3,40 @@ from core.run.system_analysis import conduct_system_analysis -@pytest.mark.fast -def test_conduct_system_analysis_nested(): - top_dir_path = "tests/data/system/20240621_nested_binary_2_unique_elements" - cif_ensemble_with_nested = CifEnsemble(top_dir_path, True) - conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) +@pytest.mark.now +def test_conduct_system_analysis_binary(): + dir_path = "tests/data/system/20240611_binary_2_unique_elements" + conduct_system_analysis(dir_path) + assert False -@pytest.mark.fast -def test_conduct_system_analysis_binary(): - top_dir_path = "tests/data/system/20240611_binary_2_unique_elements" - cif_ensemble_with_nested = CifEnsemble(top_dir_path) - conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) +@pytest.mark.now +def test_conduct_system_analysis_nested(): + dir_path = "tests/data/system/20240621_nested_binary_2_unique_elements" + conduct_system_analysis(dir_path) -@pytest.mark.fast +@pytest.mark.now def test_conduct_system_analysis_ternary(): - top_dir_path = "tests/data/system/20240612_ternary_only" - cif_ensemble_with_nested = CifEnsemble(top_dir_path) - conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + dir_path = "tests/data/system/20240612_ternary_only" + conduct_system_analysis(dir_path) -@pytest.mark.fast +@pytest.mark.now def test_conduct_system_analysis_ternary_binary_combined(): - top_dir_path = "tests/data/system/20240611_ternary_binary_combined" - cif_ensemble_with_nested = CifEnsemble(top_dir_path) - conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + dir_path = "tests/data/system/20240611_ternary_binary_combined" + conduct_system_analysis(dir_path) + assert False + + +@pytest.mark.now +def test_conduct_system_analysis_ternary_binary_combined_big(): + dir_path = "tests/data/system/20240611_binary_3_unique_elements" + conduct_system_analysis(dir_path) + # assert False @pytest.mark.now def test_conduct_system_analysis_ternary_binary_combined_big(): - top_dir_path = "tests/data/system/20240531_ErCoIn_ternary_binary" - cif_ensemble_with_nested = CifEnsemble(top_dir_path) - conduct_system_analysis(top_dir_path, cif_ensemble_with_nested) + dir_path = "tests/data/system/20240531_ErCoIn_ternary_binary" + conduct_system_analysis(dir_path) diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1000761.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1000761.cif new file mode 100644 index 0000000..98d4c13 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1000761.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1000761 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1000761 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1000761 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~2~ In~4~' +_chemical_formula_sum 'Co2 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1078.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds +; +_journal_coden_ASTM DANND6 +_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' +_journal_year 1989 +_journal_volume ? +_journal_issue 2 +_journal_page_first 37 +_journal_page_last 39 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.85 +_cell_length_b 7.85 +_cell_length_c 3.583 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 191.2 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 3 k 0.2949 0.2517 0.5 1 + In1 In 3 j 0.0744 0.4094 0 1 + In2 In 1 e 0.666667 0.333333 0 1 + Co1 Co 1 d 0.333333 0.666667 0.5 1 + Co2 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1000761 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1007785.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1007785.cif new file mode 100644 index 0000000..9f240ef --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1007785.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1007785 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1007785 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1007785 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Representatives of the Th~2~Ni~17~ and Th~2~Zn~17~ structure types in the (Y,Tb-Lu)-Co-Ga systems +; +_journal_coden_ASTM ICCIC8 +_journal_name_full +'Abstr. 8th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2002 +_journal_volume ? +_journal_page_first 78 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.319 +_cell_length_b 8.319 +_cell_length_c 8.136 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1007785 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1009466.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1009466.cif new file mode 100644 index 0000000..32e053e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1009466.cif @@ -0,0 +1,159 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1009466 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1009466 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1009466 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Sections of ternary diagrams rare earths-indium-tin of R(In~1-x~Sn~x~)~3~ composition +; +_journal_coden_ASTM JTHEA9 +_journal_name_full 'J. Therm. Anal.' +_journal_year 1988 +_journal_volume 34 +_journal_page_first 519 +_journal_page_last 522 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.565 +_cell_length_b 4.565 +_cell_length_c 4.565 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.1 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1009466 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1014403.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1014403.cif new file mode 100644 index 0000000..a844112 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1014403.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1014403 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1014403 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1014403 +_database_code_PDF 04-013-0066 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Co magnetism and the order of the magnetic transition in Er~1-x~Gd~x~Co~2~ Laves phases +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2006 +_journal_volume 99 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1014403 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1023040.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1023040.cif new file mode 100644 index 0000000..c0d6d25 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1023040.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1023040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1023040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1023040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Effect of transition element substitution on the amorphization temperature in the ErCo~2~ C15 Laves compound +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1994 +_journal_volume 209 +_journal_page_first L5 +_journal_page_last L8 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1023040 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1122706.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1122706.cif new file mode 100644 index 0000000..9ba1080 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1122706.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1122706 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1122706 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1122706 +_database_code_PDF 04-013-0698 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Directional metal-hydrogen bonding in interstitial hydrides. III. Structural study of ErCo~3~D~x~ (0 <= x <= 4.3) +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2006 +_journal_volume 179 +_journal_page_first 1041 +_journal_page_last 1052 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.9781 +_cell_length_b 4.9781 +_cell_length_c 24.2459 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.503 0.497 0.08106 1 + Er2 Er 6 c 0 0 0.14016 1 + Co2 Co 6 c 0 0 0.3334 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.027 +_pd_proc_ls_proof_wR_factor 0.035 +_refine_ls_R_I_factor 0.049 + +# End of data set 1122706 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1140826.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1140826.cif new file mode 100644 index 0000000..ab92b15 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1140826.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1140826 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1140826 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1140826 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +'The crystal structure of new ternary rare-earth rich indides RE~8~CoIn~3~' +_journal_coden_ASTM ICCI12 +_journal_name_full +'Abstr. 12th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2013 +_journal_volume ? +_journal_page_first 114 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.1 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 6 c 0.1639 0.8361 0.245 1 + Er1 Er 6 c 0.465 0.535 0.002 1 + Er2 Er 6 c 0.8294 0.1706 0.215 1 + Er3 Er 2 b 0.333333 0.666667 0.379 1 + Co1 Co 2 b 0.333333 0.666667 0.778 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1140826 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142399.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142399.cif new file mode 100644 index 0000000..56df5bd --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142399.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142399 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142399 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142399 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1561 +_cell_length_b 7.1561 +_cell_length_c 7.1561 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0251 +_pd_proc_ls_proof_wR_factor 0.0319 +_refine_ls_R_I_factor ? + +# End of data set 1142399 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142400.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142400.cif new file mode 100644 index 0000000..baa9f31 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142400.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142400 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142400 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142400 +_database_code_PDF 04-021-0182 + +# Entry summary + +_chemical_formula_structural 'Er~0.97~ Co~2~' +_chemical_formula_sum 'Co2 Er0.95' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 280.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1473 +_cell_length_b 7.1473 +_cell_length_c 7.1473 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 0.951 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0148 +_pd_proc_ls_proof_wR_factor 0.0193 +_refine_ls_R_I_factor ? + +# End of data set 1142400 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1144392.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1144392.cif new file mode 100644 index 0000000..1382ecd --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1144392.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1144392 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1144392 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1144392 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +X-ray magnetic circular dichroism study of the decoupling of the magnetic ordering of the Er and Co sublattices in Er~1-x~Y~x~Co~2~ systems +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 11 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1144392 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1147836.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1147836.cif new file mode 100644 index 0000000..046d7a7 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1147836.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 1147836 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1147836 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1147836 +_database_code_PDF 04-025-2813 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.72~' +_chemical_formula_sum 'Co4.72 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1281.7 + +# Bibliographic data + +_publ_section_title +; +Tb~3~Pd~2~, Er~3~Pd~2~ and Er~6~Co~5-x~: Structural variations and bonding in rare-earth-richer binary intermetallics +; +_journal_coden_ASTM ACSCGG +_journal_name_full 'Acta Crystallogr. C' +_journal_year 2018 +_journal_volume 74 +_journal_page_first 991 +_journal_page_last 996 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.3625 +_cell_length_b 11.3625 +_cell_length_c 3.974 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.3 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 6 h 0.15906 0.4416 0.25 1 + Er2 Er 6 h 0.24691 0.22593 0.25 1 + Er1 Er 6 h 0.51457 0.13454 0.25 1 + Co3 Co 2 c 0.333333 0.666667 0.25 1 + Co5 Co 2 b 0 0 0 0.72 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.58 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used 8766 +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 8766 +_diffrn_reflns_theta_min 2.07 +_diffrn_reflns_theta_max 29.61 +_exptl_absorpt_coefficient_mu 64.433 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 434 +_refine_ls_R_factor_gt 0.0355 +_refine_ls_wR_factor_gt 0.0813 + +# End of data set 1147836 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152569.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152569.cif new file mode 100644 index 0000000..f61179c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152569.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 1152569 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152569 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152569 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2995 +_cell_length_b 9.4049 +_cell_length_c 17.858 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 890.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.49686 1 + In1 In 16 f 0.125 0.46466 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.61 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 1765 +_diffrn_reflns_theta_min 4.56 +_diffrn_reflns_theta_max 33.69 +_exptl_absorpt_coefficient_mu 27.4 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 17 +_refine_ls_number_reflns 300 +_refine_ls_R_factor_gt 0.0226 +_refine_ls_wR_factor_gt 0.0555 + +# End of data set 1152569 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152570.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152570.cif new file mode 100644 index 0000000..eb5e07d --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152570.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-In # CoIn2 lt # 1152570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CoIn~2~,mS24,15 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.337 +_cell_length_b 5.2691 +_cell_length_c 10.0074 +_cell_angle_alpha 90 +_cell_angle_beta 117.803 +_cell_angle_gamma 90 +_cell_volume 435.5 +_cell_formula_units_Z 8 +_space_group_IT_number 15 +_space_group_name_H-M_alt 'C 1 2/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, y, 1/2-z' + 4 'x, -y, 1/2+z' + 5 '1/2+x, 1/2+y, z' + 6 '1/2-x, 1/2-y, -z' + 7 '1/2-x, 1/2+y, 1/2-z' + 8 '1/2+x, 1/2-y, 1/2+z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 f 0.08489 0.1331 0.42616 1 + Co Co 8 f 0.13525 0.36633 0.00649 1 + In1 In 8 f 0.34198 0.11943 0.25431 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.80 +_cell_measurement_temperature 90 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 90 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 7500 +_diffrn_reflns_theta_min 4.59 +_diffrn_reflns_theta_max 33.34 +_exptl_absorpt_coefficient_mu 28.1 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'charge flipping, Fourier synthesis' +_refine_ls_number_parameters 30 +_refine_ls_number_reflns 738 +_refine_ls_R_factor_gt 0.0162 +_refine_ls_wR_factor_gt 0.0362 + +# End of data set 1152570 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216492.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216492.cif new file mode 100644 index 0000000..64c5c32 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216492.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1216492 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216492 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216492 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.322 +_cell_length_b 8.322 +_cell_length_c 8.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.3 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216492 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216494.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216494.cif new file mode 100644 index 0000000..11b992f --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216494.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1216494 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216494 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216494 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216494 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1228559.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1228559.cif new file mode 100644 index 0000000..6277bc7 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1228559.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1228559 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1228559 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1228559 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Low-temperature transport and crystallographic studies of Er(Co~1-x~Si~x~)~2~ and Er(Co~1-x~Ge~x~)~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2002 +_journal_volume 345 +_journal_page_first 54 +_journal_page_last 58 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.153 +_cell_length_b 7.153 +_cell_length_c 7.153 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1228559 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1229705.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1229705.cif new file mode 100644 index 0000000..c2d20e2 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1229705.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1229705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1229705 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1229705 +_database_code_PDF 04-019-1655 + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3109.0 + +# Bibliographic data + +_publ_section_title +; +R~11~Co~4~In~9~ (R= Gd, Tb, Dy, Ho, Er) - The first representatives of Nd~11~Pd~4~In~9~ structure type in R-Co-In systems +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2012 +_journal_volume 53 +_journal_page_first 127 +_journal_page_last 132 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.257 +_cell_length_b 21.4 +_cell_length_c 3.568 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1088.6 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.10262 0.26486 0.5 1 + In2 In 8 q 0.14713 0.07025 0.5 1 + Co1 Co 8 q 0.34731 0.1012 0.5 1 + Er1 Er 8 p 0.2405 0.17214 0 1 + Er2 Er 4 i 0 0.16091 0 1 + Er3 Er 4 i 0 0.37218 0 1 + Er4 Er 4 g 0.30755 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1229705 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1233938.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1233938.cif new file mode 100644 index 0000000..99b8650 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1233938.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1233938 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1233938 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1233938 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM ICCIC6 +_journal_name_full +'Abstr. 6th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 1995 +_journal_volume ? +_journal_page_first 72 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.232 +_cell_length_b 13.232 +_cell_length_c 9.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1595.6 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er4 Er 8 j 0.0462 0.0462 0.2335 1 + Co3 Co 8 j 0.0948 0.0948 0.6004 1 + In5 In 8 j 0.6178 0.6178 0.0899 1 + Co2 Co 8 i 0.25 0.0273 0.0895 1 + In3 In 8 i 0.25 0.0831 0.4062 1 + Er3 Er 8 i 0.25 0.5276 0.733 1 + In4 In 8 i 0.25 0.6346 0.2655 1 + In1 In 8 h 0.403 0.597 0.5 1 + In2 In 8 g 0.3793 0.6207 0 1 + Er1 Er 2 c 0.25 0.25 0.1401 1 + Er2 Er 2 c 0.25 0.25 0.6688 1 + Co1 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type DRON-4.07 +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0296 + +# End of data set 1233938 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234747.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234747.cif new file mode 100644 index 0000000..ff0fdb3 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234747.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1234747 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234747 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234747 +_database_code_PDF 04-022-0674 + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.08 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 6 c 0.1637 0.8363 0.258 1 + Er1 Er 6 c 0.4676 0.5324 0.016 1 + Er2 Er 6 c 0.8233 0.1767 0.222 1 + Er3 Er 2 b 0.333333 0.666667 0.398 1 + Co Co 2 b 0.333333 0.666667 0.796 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADI P' +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 55 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 110 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0434 +_pd_proc_ls_proof_wR_factor 0.0489 +_refine_ls_R_I_factor 0.0292 + +# End of data set 1234747 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234748.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234748.cif new file mode 100644 index 0000000..a882038 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234748.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1234748 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234748 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234748 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.99 +_cell_length_b 4.99 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 523.6 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234748 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234749.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234749.cif new file mode 100644 index 0000000..05b4b2b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234749.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er-In # ErCo2.68In0.32 # 1234749 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234749 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234749 +_database_code_PDF 04-020-2183 + +# Entry summary + +_chemical_formula_structural 'Er Co~2.68~ In~0.32~' +_chemical_formula_sum 'Co2.68 Er In0.32' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 361.9 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.17 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Co1A Co 18 h 0.5002 0.4998 0.0829 0.893 +In1B In 18 h 0.5002 0.4998 0.0829 0.107 +Er1 Er 6 c 0 0 0.1414 1 +Co2A Co 6 c 0 0 0.3336 0.893 +In2B In 6 c 0 0 0.3336 0.107 +Co3A Co 3 b 0 0 0.5 0.893 +In3B In 3 b 0 0 0.5 0.107 +Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.46 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234749 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1241939.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1241939.cif new file mode 100644 index 0000000..a1947e4 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1241939.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1241939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1241939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1241939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydrogen sorption properties of some RM~2-x~M~x~' and RM~2-x~Al~x~ (R= Y, Gd, Tb, Er, Ho; M= Mn, Fe, Co, Ni) Laves phase ternary compounds +; +_journal_coden_ASTM CCACAA +_journal_name_full 'Croat. Chem. Acta' +_journal_year 2009 +_journal_volume 82 +_journal_page_first 469 +_journal_page_last 476 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1241939 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1300872.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1300872.cif new file mode 100644 index 0000000..9f92ece --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1300872.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350124.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350124.cif new file mode 100644 index 0000000..2e5d663 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350124.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co1.97 Er0.99' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.159 +_cell_length_b 7.159 +_cell_length_c 7.159 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.9 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.986 + Er Er 8 b 0.375 0.375 0.375 0.986 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350124 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350125.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350125.cif new file mode 100644 index 0000000..93babe3 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350125.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350125 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350125 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350125 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.96~ Co~2~' +_chemical_formula_sum 'Co1.97 Er0.96' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 278.4 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.987 + Er Er 8 b 0.375 0.375 0.375 0.957 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350125 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350126.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350126.cif new file mode 100644 index 0000000..bd907c9 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350126.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350126 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350126 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350126 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.94~ Co~2~' +_chemical_formula_sum 'Co1.98 Er0.94' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 275.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.988 + Er Er 8 b 0.375 0.375 0.375 0.936 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.98 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350126 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350127.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350127.cif new file mode 100644 index 0000000..c0fa4bb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350127.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350127 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350127 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350127 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.92~ Co~2~' +_chemical_formula_sum 'Co1.99 Er0.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 271.7 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.993 + Er Er 8 b 0.375 0.375 0.375 0.904 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350127 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350128.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350128.cif new file mode 100644 index 0000000..8c85345 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350128.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350128 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350128 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350128 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~2~' +_chemical_formula_sum 'Co1.73 Er0.83' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 260.0 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.865 + Er Er 8 b 0.375 0.375 0.375 0.832 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.45 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350128 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1410412.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1410412.cif new file mode 100644 index 0000000..3a7658a --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1410412.cif @@ -0,0 +1,132 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1410412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1410412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1410412 +_database_code_PDF 04-010-4722 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2002 +_journal_volume 165 +_journal_page_first 100 +_journal_page_last 110 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8343 +_cell_length_b 6.8343 +_cell_length_c 7.0922 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.3 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.3454 0.3454 0.2551 1 + Co Co 4 f 0.15 0.15 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Siemens SMART' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3109 +_diffrn_reflns_theta_min 4.15 +_diffrn_reflns_theta_max 31.5 +_exptl_absorpt_coefficient_mu 25.237 +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters ? +_refine_ls_number_reflns 275 +_refine_ls_R_factor_gt 0.0287 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1410412 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1421162.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1421162.cif new file mode 100644 index 0000000..66de110 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1421162.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 1421162 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1421162 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1421162 +_database_code_PDF 04-013-4430 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1636 + +# Bibliographic data + +_publ_section_title +'Single Crystal Structure Investigation of Some Phases in Er-Co-Si System' +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2006 +_journal_volume 47 +_journal_page_first 41 +_journal_page_last 46 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 35.91 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.2 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5006 0.4994 0.1096 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.0519 1 + Er2 Er 6 c 0 0 0.1486 1 + Co3 Co 6 c 0 0 0.2782 1 + Co4 Co 6 c 0 0 0.3882 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 4.77 +_diffrn_reflns_theta_max 25.12 +_exptl_absorpt_coefficient_mu 54.261 +_exptl_absorpt_correction_type 'analytical and empirical' +_computing_structure_solution 'direct methods' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 203 +_refine_ls_R_factor_gt 0.0483 +_refine_ls_wR_factor_gt 0.1219 + +# End of data set 1421162 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1531509.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1531509.cif new file mode 100644 index 0000000..6be37c6 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1531509.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1531509 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1531509 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1531509 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetoelastic anomalies of an Er~2~Co~17~ single crystal in high magnetic fields +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2011 +_journal_volume 83 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.121 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1531509 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1538436.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1538436.cif new file mode 100644 index 0000000..5727361 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1538436.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1538436 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1538436 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1538436 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type RuIn~3~,tP16,118 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds +; +_journal_coden_ASTM MATEG9 +_journal_name_full Materials +_journal_year 2020 +_journal_volume 13 +_journal_page_first 1 +_journal_page_last 22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.817 +_cell_length_b 6.817 +_cell_length_c 7.088 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 329.4 +_cell_formula_units_Z 4 +_space_group_IT_number 118 +_space_group_name_H-M_alt 'P -4 n 2' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2+z' + 3 '-x, -y, z' + 4 '1/2-y, 1/2-x, 1/2-z' + 5 '-y, x, -z' + 6 '1/2+x, 1/2-y, 1/2+z' + 7 '1/2+y, 1/2+x, 1/2-z' + 8 'y, -x, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 i 0.343 0.149 0.509 1 + Co1 Co 4 f 0.15 0.35 0.25 1 + In2 In 4 e 0 0 0.237 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1538436 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1604832.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1604832.cif new file mode 100644 index 0000000..f7f21de --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1604832.cif @@ -0,0 +1,141 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1604832 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1604832 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1604832 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'High-field moment reorientation in Er~2~Co~17~' +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.314 +_cell_length_b 8.314 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1604832 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1607496.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1607496.cif new file mode 100644 index 0000000..5333aec --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1607496.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1607496 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1607496 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1607496 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Structure, magnetic and magnetothermal properties of the non-stoichiometric ErCo~2~Mn~x~ alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2016 +_journal_volume 680 +_journal_page_first 359 +_journal_page_last 365 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.16 +_cell_length_b 7.16 +_cell_length_c 7.16 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1607496 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1611498.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1611498.cif new file mode 100644 index 0000000..a833b9d --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1611498.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1611498 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1611498 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1611498 +_database_code_PDF 04-008-0954 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Changeover in the order of the magnetic phase transition in the intermetallic compounds (Er~1-x~Tb~x~)Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 279 +_journal_page_first 117 +_journal_page_last 122 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.161 +_cell_length_b 7.161 +_cell_length_c 7.161 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1611498 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1634753.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1634753.cif new file mode 100644 index 0000000..1b50a8c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1634753.cif @@ -0,0 +1,133 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1634753 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1634753 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1634753 +_database_code_PDF 04-019-3728 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +; +Magnetic and transport properties of RCoIn~5~ (R= Pr, Nd) and RCoGa~5~ (R= Tb-Tm) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2006 +_journal_volume 307 +_journal_page_first 301 +_journal_page_last 307 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.1845 +_cell_length_b 4.1845 +_cell_length_c 6.7539 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 118.3 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.312 1 + In2 In 1 c 0.5 0.5 0 1 + Co1 Co 1 b 0 0 0.5 1 + Er1 Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 11.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1634753 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644632.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644632.cif new file mode 100644 index 0000000..5f11656 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644632.cif @@ -0,0 +1,309 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644632 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1115 +_cell_length_b 7.1115 +_cell_length_c 7.1115 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 359.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.53 +_cell_measurement_temperature 290 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0472 +_pd_proc_ls_proof_wR_factor 0.0521 +_refine_ls_R_I_factor ? + +# End of data set 1644632 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644633.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644633.cif new file mode 100644 index 0000000..e1b00c9 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644633.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644633 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644633 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644633 +_database_code_PDF 04-022-4080 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0713 +_cell_length_b 7.0713 +_cell_length_c 7.0713 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 353.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.71 +_cell_measurement_temperature 290 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0538 +_pd_proc_ls_proof_wR_factor 0.0603 +_refine_ls_R_I_factor ? + +# End of data set 1644633 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644634.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644634.cif new file mode 100644 index 0000000..c2133cb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644634.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644634 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644634 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644634 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0492 +_cell_length_b 7.0492 +_cell_length_c 7.0492 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.81 +_cell_measurement_temperature 290 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0573 +_pd_proc_ls_proof_wR_factor 0.0628 +_refine_ls_R_I_factor ? + +# End of data set 1644634 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644635.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644636.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644637.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644637.cif new file mode 100644 index 0000000..e9d53d0 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644637.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644637 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644637 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644637 +_database_code_PDF 04-022-4081 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0337 +_cell_length_b 5.0337 +_cell_length_c 12.027 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 263.9 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.378 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.76 +_cell_measurement_temperature 10 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0593 +_pd_proc_ls_proof_wR_factor 0.0642 +_refine_ls_R_I_factor ? + +# End of data set 1644637 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1701135.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1701135.cif new file mode 100644 index 0000000..bc2e46c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1701135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1701135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1701135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1701135 +_database_code_PDF 04-008-2245 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the compounds RIn~3~ in rare earth metal-indium systems' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1964 +_journal_volume 9 +_journal_page_first 218 +_journal_page_last 220 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.559 +_cell_length_b 4.559 +_cell_length_c 4.559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.8 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1701135 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1710931.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1710931.cif new file mode 100644 index 0000000..f060601 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1710931.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1710931 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1710931 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1710931 +_database_code_PDF 04-012-3303 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +'Synthesis, Structure and Magnetism of ErCoIn~5~' +_journal_coden_ASTM MRSPDH +_journal_name_full 'Mater. Res. Soc. Symp. Proc.' +_journal_year 2005 +_journal_volume 848 +_journal_page_first 121 +_journal_page_last 126 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.54 +_cell_length_b 4.54 +_cell_length_c 7.397 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 152.5 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 4 i 0 0.5 0.30474 1 + In1 In 1 c 0.5 0.5 0 1 + Co Co 1 b 0 0 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.72 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 298(2) +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Nonius KAPPA' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 753 +_diffrn_reflns_theta_min 2.75 +_diffrn_reflns_theta_max 29.88 +_exptl_absorpt_coefficient_mu 34.670 +_exptl_absorpt_correction_type yes +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.0254 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1710931 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1727244.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1727244.cif new file mode 100644 index 0000000..a9c6050 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1727244.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1727244 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1727244 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1727244 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Co magnetism and related phenomena in the Er(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1998 +_journal_volume 182 +_journal_page_first 143 +_journal_page_last 151 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1727244 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1729124.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1729124.cif new file mode 100644 index 0000000..04a4522 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1729124.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1729124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1729124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1729124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Temperature-induced itinerant-electron metamagnetism in intermetallic compounds RCo~3~ +; +_journal_coden_ASTM VMUFAO +_journal_name_full 'Vestn. Mosk. Univ., Ser. 3' +_journal_year 2011 +_journal_volume ? +_journal_issue 6 +_journal_page_first 19 +_journal_page_last 26 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.98 +_cell_length_b 4.98 +_cell_length_c 24.263 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.87 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1729124 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1802965.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1802965.cif new file mode 100644 index 0000000..4ea1028 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1802965.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1802965 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1802965 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1802965 +_database_code_PDF 04-008-5221 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetism and related phenomena in RE(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1997 +_journal_volume 262/263 +_journal_page_first 141 +_journal_page_last 146 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1802965 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803318.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803318.cif new file mode 100644 index 0000000..36dfbc6 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803318.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co2In3 # 1803318 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803318 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803318 +_database_code_PDF 04-008-5411 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~2~ In~3~' +_chemical_formula_sum 'Co2 Er14 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 +_chemical_formula_weight 2804.0 + +# Bibliographic data + +_publ_section_title +; +Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) +; +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1992 +_journal_volume 37 +_journal_page_first 178 +_journal_page_last 180 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.413 +_cell_length_b 9.413 +_cell_length_c 22.793 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2019.6 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 16 h 0.0625 0.0658 0.3955 1 + Er2 Er 8 g 0.25 0.0603 0.0314 1 + In1 In 8 g 0.25 0.0907 0.6445 1 + Co1 Co 8 g 0.25 0.5354 0.3114 1 + Er3 Er 8 g 0.25 0.5467 0.1955 1 + Er4 Er 8 g 0.25 0.5595 0.5155 1 + Er5 Er 8 f 0.5612 0.4388 0.25 1 + Er6 Er 4 d 0.25 0.25 0.2873 1 + Er7 Er 4 c 0.75 0.25 0.1457 1 + In2 In 4 c 0.75 0.25 0.5928 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803318 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803512.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803512.cif new file mode 100644 index 0000000..62953a6 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803512.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1803512 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803512 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803512 +_database_code_PDF 04-008-5521 + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 280 +_journal_page_first 199 +_journal_page_last 203 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.253 +_cell_length_b 13.253 +_cell_length_c 9.078 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1594.5 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 j 0.0462 0.0462 0.2334 1 + Co1 Co 8 j 0.0948 0.0948 0.6003 1 + In1 In 8 j 0.618 0.618 0.0899 1 + Co2 Co 8 i 0.25 0.0272 0.0899 1 + In2 In 8 i 0.25 0.0824 0.406 1 + Er2 Er 8 i 0.25 0.5277 0.7324 1 + In3 In 8 i 0.25 0.6346 0.2659 1 + In4 In 8 h 0.4036 0.5964 0.5 1 + In5 In 8 g 0.3793 0.6207 0 1 + Er3 Er 2 c 0.25 0.25 0.1382 1 + Er4 Er 2 c 0.25 0.25 0.6696 1 + Co3 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803512 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1814810.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1814810.cif new file mode 100644 index 0000000..1f0a542 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1814810.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co3In3 # 1814810 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1814810 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1814810 +_database_code_PDF 04-013-9175 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~3~ In~3~' +_chemical_formula_sum 'Co2.89 Er13.83 In3.10' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 +_chemical_formula_weight 2862.9 + +# Bibliographic data + +_publ_section_title +'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' +_journal_coden_ASTM ZNBSEN +_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' +_journal_year 2006 +_journal_volume 61 +_journal_page_first 23 +_journal_page_last 28 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.41 +_cell_length_b 9.41 +_cell_length_c 22.742 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2013.8 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er7 Er 16 h 0.06284 0.06662 0.39495 1 +Er6 Er 8 g 0.25 0.06066 0.03266 1 +In2 In 8 g 0.25 0.0901 0.64526 1 +Co1 Co 8 g 0.25 0.5328 0.3122 0.91 +Er3 Er 8 g 0.25 0.54687 0.1953 1 +Er4 Er 8 g 0.25 0.56014 0.5156 1 +Er5 Er 8 f 0.56196 0.43804 0.25 1 +Er2 Er 4 d 0.25 0.25 0.28601 1 +Co2 Co 4 d 0.25 0.25 0.448 1 +Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) +In13B In 4 c 0.75 0.25 0.14542 0.17(2) +In13A In 4 c 0.75 0.25 0.59339 0.93(3) +Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 29132 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 36 +_exptl_absorpt_coefficient_mu 63.3 +_exptl_absorpt_correction_type numerical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 65 +_refine_ls_number_reflns 2450 +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt 0.135 + +# End of data set 1814810 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1816808.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1816808.cif new file mode 100644 index 0000000..0187738 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1816808.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1816808 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1816808 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1816808 +_database_code_PDF 04-013-9985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Low-field magnetic-properties of ErCo~2~ intermetallic compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2006 +_journal_volume 424 +_journal_page_first 60 +_journal_page_last 66 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1553 +_cell_length_b 7.1553 +_cell_length_c 7.1553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1816808 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1818414.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1818414.cif new file mode 100644 index 0000000..a4ff59d --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1818414.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Co-Er-In # Er6Co2.19In0.81 # 1818414 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1818414 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1818414 +_database_code_PDF 04-015-3197 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~2.19~ In~0.81~' +_chemical_formula_sum 'Co2.18 Er6 In0.82' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~2~Ga,oI36,71 +_chemical_formula_weight 1225.6 + +# Bibliographic data + +_publ_section_title +'Syntheses and Structure of Er~6~Co~2.19(1)~In~0.81(1)~' +_journal_coden_ASTM MOCMB7 +_journal_name_full 'Monatsh. Chem.' +_journal_year 2007 +_journal_volume 138 +_journal_page_first 101 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.343 +_cell_length_b 9.364 +_cell_length_c 9.854 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 862.1 +_cell_formula_units_Z 4 +_space_group_IT_number 71 +_space_group_name_H-M_alt 'I m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, 1/2+z' + 10 '1/2-x, 1/2-y, 1/2-z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, 1/2+z' + 14 '1/2+x, 1/2-y, 1/2-z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er1 Er 8 n 0.28517 0.18704 0 1 +Er2 Er 8 m 0.30039 0 0.3154 1 +Er3 Er 8 l 0 0.20469 0.2292 1 +Co1 Co 4 j 0.5 0 0.1132 1 +Co3 Co 4 g 0 0.3738 0 1 +In2 In 2 c 0.5 0.5 0 1 +In13A In 2 a 0 0 0 0.64(1) +Co13B Co 2 a 0 0 0 0.36(1) + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used 25 +_diffrn_ambient_temperature 295 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 6494 +_diffrn_reflns_theta_min 3 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 64.0 +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 35 +_refine_ls_number_reflns 892 +_refine_ls_R_factor_gt 0.0250 +_refine_ls_wR_factor_gt 0.0540 + +# End of data set 1818414 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819605.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819605.cif new file mode 100644 index 0000000..dda0f8c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819605.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819605 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819605 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819605 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Experimental evidence of pressure-induced suppression of the cobalt magnetic moment in ErCo~2~ +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819605 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819774.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819774.cif new file mode 100644 index 0000000..703710e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819774.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819774 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819774 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819774 +_database_code_PDF 04-015-2451 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Measurement of pressure effects on the magnetic and the magnetocaloric properties of the intermetallic compounds DyCo~2~ and Er(Co~1-x~Si~x~)~2~ +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 2007 +_journal_volume 19 +_journal_page_first 1 +_journal_page_last 10 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.135 +_cell_length_b 7.135 +_cell_length_c 7.135 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.43 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819774 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1822246.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1822246.cif new file mode 100644 index 0000000..6b023a4 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1822246.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1822246 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1822246 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1822246 +_database_code_PDF 04-016-4845 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Isothermal section at 773 K of the Gd-Er-Co ternary system' +_journal_coden_ASTM IJMRFV +_journal_name_full 'Int. J. Mater. Res.' +_journal_year 2008 +_journal_volume 99 +_journal_page_first 257 +_journal_page_last 260 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1599 +_cell_length_b 7.1599 +_cell_length_c 7.1599 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature 300 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1822246 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823158.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823158.cif new file mode 100644 index 0000000..ede4a13 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823158.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823158 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823158 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823158 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in Er(Co~1-x~Fe~x~)~2~ Laves phase: Magnetic measurements and Mossbauer spectroscopy study +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1578 +_cell_length_b 7.1578 +_cell_length_c 7.1578 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823158 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823161.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823161.cif new file mode 100644 index 0000000..7c352a3 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823161.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823161 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823161 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823161 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disorder in Ti doped ErCo~2~: High-magnetic-field study' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823161 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1825900.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1825900.cif new file mode 100644 index 0000000..cccd5fe --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1825900.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1825900 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1825900 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1825900 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behaviour and experimental study of the magnetocaloric effect in the pseudobinary Laves phase Er~1-x~Dy~x~Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 3907 +_journal_page_last 3912 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1825900 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826128.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826128.cif new file mode 100644 index 0000000..064407d --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826128.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Er-In # Er2In # 1826128 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1826128 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1826128 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +'Large reversible magnetocaloric effect in Er~2~In compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 2602 +_journal_page_last 2605 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2909 +_cell_length_b 5.2909 +_cell_length_c 6.6373 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 160.9 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1826128 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826964.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826964.cif new file mode 100644 index 0000000..dac7c74 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826964.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co17 rhom # 1826964 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1826964 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1826964 +_database_code_PDF 04-020-6377 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Zn~17~Th~2~,hR57,166 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structure, exchange interactions and magnetic anisotropy of Er~2~Co~17-x~Ga~x~ (x= 0-8) compounds +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 1998 +_journal_volume 10 +_journal_page_first 4477 +_journal_page_last 4487 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.315 +_cell_length_b 8.315 +_cell_length_c 12.203 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 730.7 +_cell_formula_units_Z 3 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.16667 1 + Co2 Co 18 f 0.33333 0 0 1 + Co3 Co 9 d 0.5 0 0.5 1 + Co4 Co 6 c 0 0 0.097 1 + Er1 Er 6 c 0 0 0.33333 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1826964 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828421.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828421.cif new file mode 100644 index 0000000..46d17e3 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828421.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828421 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828421 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828421 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disordered in Ti doped ErCo~2~ alloys: Griffiths-like behavior' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2012 +_journal_volume 324 +_journal_page_first 3313 +_journal_page_last 3322 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.5418 +_pd_proc_wavelength 1.5418 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828421 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828453.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828453.cif new file mode 100644 index 0000000..6458f60 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828453.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Itinerant-electron metamagnetism of magnetocaloric material ErCo~2~ and their borides +; +_journal_coden_ASTM JPCSDZ +_journal_name_full 'J. Phys. Conf. Ser.' +_journal_year 2012 +_journal_volume 400 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.124 +_cell_length_b 7.124 +_cell_length_c 7.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.48 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828453 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1840445.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1840445.cif new file mode 100644 index 0000000..6458dc4 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1840445.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1840445 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1840445 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1840445 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3108.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds +; +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2021 +_journal_volume 130 +_journal_page_first 1 +_journal_page_last 7 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.264 +_cell_length_b 21.388 +_cell_length_c 3.5727 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1090 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.104 0.263 0.5 1 + In2 In 8 q 0.15 0.071 0.5 1 + Co Co 8 q 0.342 0.101 0.5 1 + Er1 Er 8 p 0.246 0.17 0 1 + Er2 Er 4 i 0 0.16 0 1 + Er3 Er 4 i 0 0.374 0 1 + Er4 Er 4 g 0.31 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'PANalytical Empyrean' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 65 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 130 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0439 + +# End of data set 1840445 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1920543.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1920543.cif new file mode 100644 index 0000000..71ecf61 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1920543.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er2CoIn8 # 1920543 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1920543 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1920543 +_database_code_PDF 04-022-6747 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co In~8~' +_chemical_formula_sum 'Co Er2 In8' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~2~CoGa~8~,tP11,123 +_chemical_formula_weight 1312.0 + +# Bibliographic data + +_publ_section_title +; +Crystalline structures of compounds RCoIn~5~ (R= Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R~2~CoIn~8~ (R= Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1989 +_journal_volume ? +_journal_issue 1 +_journal_page_first 213 +_journal_page_last 215 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.56 +_cell_length_b 4.56 +_cell_length_c 11.958 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 248.6 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.1189 1 + In2 In 2 h 0.5 0.5 0.2933 1 + Er1 Er 2 g 0 0 0.3093 1 + In3 In 2 e 0 0.5 0.5 1 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.76 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1920543 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1925389.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1925389.cif new file mode 100644 index 0000000..8787f65 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1925389.cif @@ -0,0 +1,213 @@ +############################################################################## +# # +# Co-Er-In # ErCo4In # 1925389 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1925389 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1925389 +_database_code_PDF 04-022-6842 + +# Entry summary + +_chemical_formula_structural 'Er Co~4~ In' +_chemical_formula_sum 'Co4 Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~4~Sn,cF24,216 +_chemical_formula_weight 517.8 + +# Bibliographic data + +_publ_section_title +; +New ternary compounds with indium, rare-earth and 3d metals with MgCu~4~Sn and ZrNiAl type structure +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 1988 +_journal_volume 29 +_journal_page_first 32 +_journal_page_last 34 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.049 +_cell_length_b 7.049 +_cell_length_c 7.049 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 4 +_space_group_IT_number 216 +_space_group_name_H-M_alt 'F -4 3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, z' + 3 '-x, -z, y' + 4 '-x, y, -z' + 5 '-x, z, -y' + 6 '-y, -x, z' + 7 '-y, -z, x' + 8 '-y, x, -z' + 9 '-y, z, -x' + 10 '-z, -x, y' + 11 '-z, -y, x' + 12 '-z, x, -y' + 13 '-z, y, -x' + 14 'x, -y, -z' + 15 'x, -z, -y' + 16 'x, z, y' + 17 'y, -x, -z' + 18 'y, -z, -x' + 19 'y, x, z' + 20 'y, z, x' + 21 'z, -x, -y' + 22 'z, -y, -x' + 23 'z, x, y' + 24 'z, y, x' + 25 'x, 1/2+y, 1/2+z' + 26 '-x, 1/2-y, 1/2+z' + 27 '-x, 1/2-z, 1/2+y' + 28 '-x, 1/2+y, 1/2-z' + 29 '-x, 1/2+z, 1/2-y' + 30 '-y, 1/2-x, 1/2+z' + 31 '-y, 1/2-z, 1/2+x' + 32 '-y, 1/2+x, 1/2-z' + 33 '-y, 1/2+z, 1/2-x' + 34 '-z, 1/2-x, 1/2+y' + 35 '-z, 1/2-y, 1/2+x' + 36 '-z, 1/2+x, 1/2-y' + 37 '-z, 1/2+y, 1/2-x' + 38 'x, 1/2-y, 1/2-z' + 39 'x, 1/2-z, 1/2-y' + 40 'x, 1/2+z, 1/2+y' + 41 'y, 1/2-x, 1/2-z' + 42 'y, 1/2-z, 1/2-x' + 43 'y, 1/2+x, 1/2+z' + 44 'y, 1/2+z, 1/2+x' + 45 'z, 1/2-x, 1/2-y' + 46 'z, 1/2-y, 1/2-x' + 47 'z, 1/2+x, 1/2+y' + 48 'z, 1/2+y, 1/2+x' + 49 '1/2+x, y, 1/2+z' + 50 '1/2-x, -y, 1/2+z' + 51 '1/2-x, -z, 1/2+y' + 52 '1/2-x, y, 1/2-z' + 53 '1/2-x, z, 1/2-y' + 54 '1/2-y, -x, 1/2+z' + 55 '1/2-y, -z, 1/2+x' + 56 '1/2-y, x, 1/2-z' + 57 '1/2-y, z, 1/2-x' + 58 '1/2-z, -x, 1/2+y' + 59 '1/2-z, -y, 1/2+x' + 60 '1/2-z, x, 1/2-y' + 61 '1/2-z, y, 1/2-x' + 62 '1/2+x, -y, 1/2-z' + 63 '1/2+x, -z, 1/2-y' + 64 '1/2+x, z, 1/2+y' + 65 '1/2+y, -x, 1/2-z' + 66 '1/2+y, -z, 1/2-x' + 67 '1/2+y, x, 1/2+z' + 68 '1/2+y, z, 1/2+x' + 69 '1/2+z, -x, 1/2-y' + 70 '1/2+z, -y, 1/2-x' + 71 '1/2+z, x, 1/2+y' + 72 '1/2+z, y, 1/2+x' + 73 '1/2+x, 1/2+y, z' + 74 '1/2-x, 1/2-y, z' + 75 '1/2-x, 1/2-z, y' + 76 '1/2-x, 1/2+y, -z' + 77 '1/2-x, 1/2+z, -y' + 78 '1/2-y, 1/2-x, z' + 79 '1/2-y, 1/2-z, x' + 80 '1/2-y, 1/2+x, -z' + 81 '1/2-y, 1/2+z, -x' + 82 '1/2-z, 1/2-x, y' + 83 '1/2-z, 1/2-y, x' + 84 '1/2-z, 1/2+x, -y' + 85 '1/2-z, 1/2+y, -x' + 86 '1/2+x, 1/2-y, -z' + 87 '1/2+x, 1/2-z, -y' + 88 '1/2+x, 1/2+z, y' + 89 '1/2+y, 1/2-x, -z' + 90 '1/2+y, 1/2-z, -x' + 91 '1/2+y, 1/2+x, z' + 92 '1/2+y, 1/2+z, x' + 93 '1/2+z, 1/2-x, -y' + 94 '1/2+z, 1/2-y, -x' + 95 '1/2+z, 1/2+x, y' + 96 '1/2+z, 1/2+y, x' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 e 0.625 0.625 0.625 1 + In1 In 4 c 0.25 0.25 0.25 1 + Er1 Er 4 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1925389 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1929933.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1929933.cif new file mode 100644 index 0000000..267f694 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1929933.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1929933 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1929933 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1929933 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Low temperature properties of some RIn~3~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2009 +_journal_volume 472 +_journal_page_first 24 +_journal_page_last 29 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5658 +_cell_length_b 4.5658 +_cell_length_c 4.5658 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.2 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1929933 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1952570.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1952570.cif new file mode 100644 index 0000000..4f17d87 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1952570.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1952570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1952570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1952570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2017 +_journal_volume 439 +_journal_page_first 269 +_journal_page_last 276 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1952570 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955106.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955106.cif new file mode 100644 index 0000000..8aceebf --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955106.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1955106 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955106 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955106 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic phase transition in Ti-doped ErCo~2~ alloys' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2008 +_journal_volume 464 +_journal_page_first 51 +_journal_page_last 57 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955106 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955204.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1956508.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250361.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250453.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250453.cif new file mode 100644 index 0000000..8b1339c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250453.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 250453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The crystal structures of the rare-earth compounds of the form R~2~Ni~17~, R~2~Co~17~ and R~2~Fe~17~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1966 +_journal_volume 11 +_journal_page_first 204 +_journal_page_last 208 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250453 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250705.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250705.cif new file mode 100644 index 0000000..4d80000 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250705.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 250705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250705 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250705 +_database_code_PDF 04-001-0380 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +; +The crystal structure of Er~2~Co~7~ and other rare earth-cobalt compounds R~2~Co~7~ (R= Gd, Tb, Dy, Ho, Tm, Lu, Y) +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1967 +_journal_volume 13 +_journal_page_first 385 +_journal_page_last 390 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.973 +_cell_length_b 4.973 +_cell_length_c 36.11 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 773.38 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co5 Co 18 h 0.5 0.5 0.1117 1 + Co4 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.052 1 + Er2 Er 6 c 0 0 0.146 1 + Co2 Co 6 c 0 0 0.2783 1 + Co3 Co 6 c 0 0 0.3883 1 + Co1 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.62 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250705 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250939.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250939.cif new file mode 100644 index 0000000..a125850 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250939.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Er-In # Er5In3 # 250939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~5~ In~3~' +_chemical_formula_sum 'Er5 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mn~5~Si~3~,hP16,193 +_chemical_formula_weight 1180.8 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.889 +_cell_length_b 8.889 +_cell_length_c 6.558 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 448.75 +_cell_formula_units_Z 2 +_space_group_IT_number 193 +_space_group_name_H-M_alt 'P 63/m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, 1/2+z' + 6 '-x, -x+y, 1/2-z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, -z' + 11 '-y, -x, 1/2+z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, 1/2+z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, 1/2-z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, 1/2-z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 6 g 0.236 0 0.25 1 + In1 In 6 g 0.5991 0 0.25 1 + Er2 Er 4 d 0.333333 0.666667 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.74 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250939 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250945.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250945.cif new file mode 100644 index 0000000..94547bf --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250945.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 250945 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250945 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250945 +_database_code_PDF 04-001-0518 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250945 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251040.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251040.cif new file mode 100644 index 0000000..a0fb3fb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251040.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 251040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'The crystal structure of rare-earth cobalt compounds of the type R~3~Co' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 18 +_journal_page_first 309 +_journal_page_last 311 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251040 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251208.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251208.cif new file mode 100644 index 0000000..ef6bfdb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251208.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 251208 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251208 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251208 +_database_code_PDF 04-001-0631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 19 +_journal_page_first 437 +_journal_page_last 440 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature 296 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251208 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251631.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251631.cif new file mode 100644 index 0000000..9d7eb35 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251631.cif @@ -0,0 +1,144 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 251631 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251631 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251631 +_database_code_PDF 04-001-1021 + +# Entry summary + +_chemical_formula_structural 'Er~1.9~ Co~17.2~' +_chemical_formula_sum 'Co17.20 Er1.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~1.82~Fe~17.35~,hP80,194 +_chemical_formula_weight 1331.4 + +# Bibliographic data + +_publ_section_title +; +Evidence of disordered substitutions in the "Th~2~Ni~17~-type" structure. Exact structure determination of the Th-Ni, Y-Ni and Er-Co compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1972 +_journal_volume 29 +_journal_page_first 389 +_journal_page_last 396 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.78 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4(2) Co 12 k 0.1658 0.3316 0.0 0.2 + Co4(1) Co 12 k 0.1658 0.3316 0.0232 0.8 + Co5(2) Co 12 j 0.0 0.292 0.25 0.1 + Co5(3) Co 12 j 0.3332 0.0215 0.25 0.1 + Co5(1) Co 12 j 0.3745 0.0415 0.25 0.8 + Co3 Co 6 g 0.5 0 0 1 + Co2 Co 4 f 0.333333 0.666667 0.606 0.9 + Co1 Co 4 e 0 0 0.11 0.2 + Er3 Er 2 d 0.333333 0.666667 0.75 0.1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 0.8 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Weissenberg photographs' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.082 +_refine_ls_wR_factor_gt ? + +# End of data set 251631 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/252293.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/252293.cif new file mode 100644 index 0000000..321558e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/252293.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 252293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_252293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 252293 +_database_code_PDF 04-001-1644 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Rare-Earth Compounds with the MgCu~2~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1960 +_journal_volume 218 +_journal_page_first 866 +_journal_page_last 868 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 252293 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260048.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260048.cif new file mode 100644 index 0000000..eb758db --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260048.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Er-In # Er2In # 260048 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260048 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260048 +_database_code_PDF 04-001-1697 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 +_chemical_melting_point 1503 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.298 +_cell_length_b 5.298 +_cell_length_c 6.644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.5 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260048 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260049.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260049.cif new file mode 100644 index 0000000..5b36b6e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260049.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Er-In # ErIn3 # 260049 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260049 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260049 +_database_code_PDF 04-001-1698 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 +_chemical_melting_point 1363 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.553 +_cell_length_b 4.553 +_cell_length_c 4.553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.38 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.00 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260049 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260192.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260192.cif new file mode 100644 index 0000000..e508e59 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260192.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 260192 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260192 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260192 +_database_code_PDF 04-001-1833 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements of the iron subgroup and ruthenium +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 92 +_journal_page_first L21 +_journal_page_last L22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.99 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260192 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260732.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260732.cif new file mode 100644 index 0000000..48bb301 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260732.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Er-In # Er2In # 260732 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260732 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260732 +_database_code_PDF 04-001-2327 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +'Crystal structure and magnetic properties of RE~2~In compounds' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1988 +_journal_volume 138 +_journal_page_first 123 +_journal_page_last 128 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.295 +_cell_length_b 5.295 +_cell_length_c 6.58 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 159.77 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260732 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/261629.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/261629.cif new file mode 100644 index 0000000..aaa00c6 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/261629.cif @@ -0,0 +1,145 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 261629 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_261629 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 261629 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823(4) + +# Bibliographic data + +_publ_section_title 'Das Zweistoffsystem Kobalt-Indium' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1970 +_journal_volume 61 +_journal_page_first 342 +_journal_page_last 343 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.393 +_cell_length_b 9.218 +_cell_length_c 17.845 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 887.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 g 0.125 0.125 0.0415 1 + In1 In 16 g 0.125 0.125 0.49819 1 + Co2 Co 16 f 0.125 0.4586 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.64 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 261629 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262131.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262131.cif new file mode 100644 index 0000000..e10bbc1 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262131.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 262131 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262131 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262131 +_database_code_PDF 04-001-3631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.22 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262131 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262132.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262132.cif new file mode 100644 index 0000000..7163237 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262132.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 262132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262132 +_database_code_PDF 04-001-3632 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 +_chemical_melting_point 1653 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.179 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.64 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262132 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262133.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262133.cif new file mode 100644 index 0000000..44e0afa --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262133.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 262133 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262133 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262133 +_database_code_PDF 04-001-3633 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 35.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 766.3 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.71 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262133 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262134.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262134.cif new file mode 100644 index 0000000..68ab535 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262134.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 262134 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262134 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262134 +_database_code_PDF 04-001-3634 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262134 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262135.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262135.cif new file mode 100644 index 0000000..7462699 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 262135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262135 +_database_code_PDF 04-001-3635 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 0 4.2 7 + 0 0 1 4 8 + 1 0 1 2.9 48 + 1 1 0 2.43 42 + 2 0 0 2.11 53 + 1 1 1 2.078 100 + 0 0 2 2.001 20 + 2 0 1 1.863 11 + 1 1 2 1.547 13 + 2 1 1 1.479 15 + 2 0 2 1.453 16 + 3 0 1 1.327 22 + 2 2 0 1.219 11 + 3 1 0 1.172 13 + +# End of data set 262135 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262136.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262136.cif new file mode 100644 index 0000000..646f5e2 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262136.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 262136 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262136 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262136 +_database_code_PDF 04-001-3636 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 +_chemical_melting_point 1168 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 2 1 3.25 9 + 2 1 0 3.23 ? + 0 0 2 3.09 15 + 2 0 1 3.01 11 + 2 1 1 2.86 37 + 1 0 2 2.82 33 + 2 2 0 2.76 52 + 0 3 1 2.71 ? + 1 1 2 2.69 35 + 0 2 2 2.56 6 + 1 3 1 2.55 12 + 2 2 1 2.52 111 + 1 2 2 2.4 5 + 0 4 0 2.3 21 + 2 3 9 2.29 ? + 2 1 2 2.234 12 + 3 0 1 2.158 21 + 3 1 1 2.101 5 + 1 1 3 1.934 4 + 2 4 0 1.91 3 + 1 2 3 1.815 10 + 2 1 3 1.738 4 + 4 0 1 1.663 28 + 4 1 1 1.636 4 + 2 5 0 1.622 3 + 4 2 0 1.617 3 + 0 5 2 1.583 27 + 2 5 1 1.57 15 + +# End of data set 262136 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/307529.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/307529.cif new file mode 100644 index 0000000..3a7f20e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/307529.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 307529 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_307529 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 307529 +_database_code_PDF 04-001-8547 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +; +Etude des structures magnetiques des composes Er~3~Co et Er~3~Ni par diffraction neutronique +; +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1970 +_journal_volume 8 +_journal_page_first 391 +_journal_page_last 399 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.9 +_cell_length_b 9.19 +_cell_length_c 6.19 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.5 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.11 +_pd_proc_wavelength 1.11 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 307529 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/312219.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/312219.cif new file mode 100644 index 0000000..c3f2abf --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/312219.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 312219 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_312219 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 312219 +_database_code_PDF 04-002-1649 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title 'Magnetic properties of Er~2~In' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1993 +_journal_volume 128 +_journal_page_first 267 +_journal_page_last 273 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 312219 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380791.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380791.cif new file mode 100644 index 0000000..12cc470 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380791.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 380791 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380791 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380791 +_database_code_PDF 04-002-7245 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Neutron diffraction study of the pseudobinary system ErCo~2~-ErAl~2~' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1970 +_journal_volume 41 +_journal_page_first 2326 +_journal_page_last 2330 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.13 +_cell_length_b 7.13 +_cell_length_c 7.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 362.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 380791 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380954.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380954.cif new file mode 100644 index 0000000..75219e8 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380954.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 380954 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380954 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380954 +_database_code_PDF 04-002-7370 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Effect of beryllium on magnetism of R~2~Co~17~Be' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1995 +_journal_volume 140/144 +_journal_page_first 1005 +_journal_page_last 1006 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 380954 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450164.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450164.cif new file mode 100644 index 0000000..a9d53ab --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450164.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Er-In # Er3In5 # 450164 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450164 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450164 +_database_code_PDF 04-002-9681 + +# Entry summary + +_chemical_formula_structural 'Er~3~ In~5~' +_chemical_formula_sum 'Er3 In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pu~3~Pd~5~,oS32,63 +_chemical_formula_weight 1075.9 + +# Bibliographic data + +_publ_section_title +'The R~3~In~6~ and R~3~Tl~5~ phases of the rare earths' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 45 +_journal_page_last 53 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.77 +_cell_length_b 7.955 +_cell_length_c 10.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 796.63 +_cell_formula_units_Z 4 +_space_group_IT_number 63 +_space_group_name_H-M_alt 'C m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, 1/2+z' + 4 '-x, y, 1/2-z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, 1/2+z' + 8 'x, y, 1/2-z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 g 0.2219 0.2863 0.25 1 + In2 In 8 f 0 0.3147 0.0490 1 + Er1 Er 8 e 0.2018 0 0 1 + In3 In 4 c 0 0.0254 0.25 1 + Er2 Er 4 c 0 0.6251 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450164 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450174.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450174.cif new file mode 100644 index 0000000..ab05a41 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450174.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 450174 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450174 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450174 +_database_code_PDF 04-002-9691 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Crystallographic and magnetic investigations of the intermetallic system ErCo~2~-ErAl~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 5 +_journal_page_last 13 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.151 +_cell_length_b 7.151 +_cell_length_c 7.151 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.68 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450174 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450249.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450249.cif new file mode 100644 index 0000000..c705fd0 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450249.cif @@ -0,0 +1,169 @@ +############################################################################## +# # +# Co-In # CoIn3 # 450249 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450249 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450249 +_database_code_PDF 04-002-9758 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 79 +_journal_page_first P1 +_journal_page_last P9 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.832 +_cell_length_b 6.832 +_cell_length_c 7.098 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.31 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 j 0.347 0.347 0.25 1 + Co1 Co 4 f 0.147 0.147 0 1 + In2 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 11 + 1 1 0 4.835 2 + 1 1 1 3.991 8 + 0 0 2 3.548 5 + 0 2 0 3.418 0.5 + 1 2 0 3.055 46 + 1 1 2 2.86 60 + 1 2 1 2.807 0.5 + 0 2 2 2.46 55 + 2 2 0 2.415 26 + 1 2 2 2.316 100 + 2 2 1 2.287 7 + 0 1 3 2.238 0.5 + 0 3 1 2.168 20 + 1 3 0 2.161 79 + 1 1 3 2.124 5 + 2 2 2 1.997 13 + 2 3 0 1.894 0.5 + 1 3 2 1.843 0.5 + 2 3 1 1.83 0.5 + 0 0 4 1.775 34 + 0 4 0 1.708 5 + 2 2 3 1.691 5 + 2 3 2 1.672 12 + 1 4 0 1.657 13 + 3 3 0 1.611 11 + 0 4 2 1.539 48 + 1 2 4 1.534 33 + 2 4 0 1.528 29 + 1 4 2 1.501 27 + 3 3 2 1.467 37 + +# End of data set 450249 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451606.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451606.cif new file mode 100644 index 0000000..fe04c5c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451606.cif @@ -0,0 +1,128 @@ +############################################################################## +# # +# Co-In # CoIn3 # 451606 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451606 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451606 +_database_code_PDF 04-003-0994 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type U~3~Si~2~,tP10,127 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of stoichiometric CoIn~3~' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2926 +_journal_page_last 2929 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.83 +_cell_length_b 6.83 +_cell_length_c 3.547 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 165.46 +_cell_formula_units_Z 2 +_space_group_IT_number 127 +_space_group_name_H-M_alt 'P 4/m b m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, -z' + 3 '1/2-x, 1/2+y, z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2-x, -z' + 7 '1/2-y, 1/2-x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 '1/2+x, 1/2-y, -z' + 11 '1/2+x, 1/2-y, z' + 12 'x, y, -z' + 13 '1/2+y, 1/2+x, -z' + 14 '1/2+y, 1/2+x, z' + 15 'y, -x, -z' + 16 'y, -x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(1) In 4 h 0.1542 0.6542 0.5 1 + Co Co 4 g 0.6499 0.1499 0 0.5 + In(2) In 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 194 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.062 +_refine_ls_wR_factor_gt ? + +# End of data set 451606 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451623.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451623.cif new file mode 100644 index 0000000..25aa5ae --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451623.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451654.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451654.cif new file mode 100644 index 0000000..faa2509 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451654.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-Er # Er12Co7 # 451654 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451654 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451654 +_database_code_PDF 04-003-1032 + +# Entry summary + +_chemical_formula_structural 'Er~12~ Co~7~' +_chemical_formula_sum 'Co7 Er12' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~12~Co~7~,mP38,14 +_chemical_formula_weight 2419.7 + +# Bibliographic data + +_publ_section_title +'R~12~Co~7~ compounds with R= Gd, Tb, Dy, Ho, Er' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1976 +_journal_volume 32 +_journal_page_first 2697 +_journal_page_last 2699 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3 +_cell_length_b 11.16 +_cell_length_c 11.0388 +_cell_angle_alpha 90 +_cell_angle_beta 124.28 +_cell_angle_gamma 90 +_cell_volume 844.89 +_cell_formula_units_Z 2 +_space_group_IT_number 14 +_space_group_name_H-M_alt 'P 1 21/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, 1/2+y, 1/2-z' + 4 'x, 1/2-y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 4 e 0.0007 0.160 0.3397 1 + Co1 Co 4 e 0.010 0.411 0.094 1 + Er2 Er 4 e 0.2476 0.2027 0.1729 1 + Er3 Er 4 e 0.2671 0.7957 0.0396 1 + Er4 Er 4 e 0.2723 0.4281 0.4137 1 + Er5 Er 4 e 0.3621 0.505 0.1528 1 + Co2 Co 4 e 0.418 0.164 0.471 1 + Co3 Co 4 e 0.591 0.194 0.152 1 + Er6 Er 4 e 0.7737 0.4296 0.1969 1 + Co4 Co 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.51 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier-de Wolff film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451654 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451794.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451794.cif new file mode 100644 index 0000000..10af5e9 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451794.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 451794 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451794 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451794 +_database_code_PDF 04-003-1162 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Synthesis and magnetic properties of R~2~Co~17~N~x~ type interstitial compounds +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1993 +_journal_volume 200 +_journal_page_first L3 +_journal_page_last L6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.61 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.14 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451794 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452301.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452301.cif new file mode 100644 index 0000000..881d9cb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452301.cif @@ -0,0 +1,186 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 452301 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452301 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452301 +_database_code_PDF 04-003-1594 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Rare Earth Cobalt Compounds with the AB~3~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1967 +_journal_volume 239 +_journal_page_first 690 +_journal_page_last 694 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.5 0.5 0.083 1 + Er2 Er 6 c 0 0 0.139 1 + Co2 Co 6 c 0 0 0.333 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type Norelco +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 4.243 6 + 1 0 7 2.701 46 + 0 0 9 2.693 0.5 + 1 1 0 2.491 53 + 0 1 8 2.477 41 + 0 2 1 2.146 43 + 2 0 2 2.12 100 + 0 2 4 2.033 6 + 0 0 12 2.021 12 + 2 0 5 1.97 26 + 0 1 11 1.962 ? + 0 2 7 1.829 11 + 1 0 13 1.712 2 + 0 0 15 1.616 11 + 0 2 10 1.61 1 + 0 1 14 1.606 11 + 2 1 7 1.474 32 + 3 0 0 1.436 48 + 0 2 13 1.41 19 + 1 1 15 1.355 48 + 2 1 10 1.35 29 + 1 2 11 1.311 13 + 3 0 9 1.268 2 + 2 2 0 1.245 55 + +# End of data set 452301 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452411.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452411.cif new file mode 100644 index 0000000..5531bf8 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452411.cif @@ -0,0 +1,137 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 452411 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452411 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452411 +_database_code_PDF 04-003-1688 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Transition element - rare earth compounds with the Cu~5~Ca structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1959 +_journal_volume 12 +_journal_page_first 662 +_journal_page_last 665 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.885 +_cell_length_b 4.885 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.71 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 452411 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454035.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454035.cif new file mode 100644 index 0000000..06146e5 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454035.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 454035 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454035 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454035 +_database_code_PDF 04-003-3058 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.50 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Magnetic Properties of R~4~Co~3~-Type Intermetallic Compounds of Cobalt with Rare-Earth Metals and Yttrium +; +_journal_coden_ASTM COBAAP +_journal_name_full 'Cobalt Engl. Ed.' +_journal_year 1968 +_journal_volume ? +_journal_issue 39 +_journal_page_first 97 +_journal_page_last 101 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.36 +_cell_length_b 11.36 +_cell_length_c 3.975 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.25 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoI Co 6 h 0.157 0.441 0.25 1 +ErI Er 6 h 0.246 0.225 0.25 1 +ErII Er 6 h 0.515 0.136 0.25 1 +CoII Co 2 c 0.333333 0.666667 0.25 1 +CoIII Co 2 b 0 0 0 0.5 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454035 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454260.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454260.cif new file mode 100644 index 0000000..652fd96 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454260.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454260 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454260 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454260 +_database_code_PDF 04-003-3273 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +A Study of the Reaction Kinetics for the Formation of Rare Earth-Transition Metal Laves Compounds +; +_journal_coden_ASTM MTTABN +_journal_name_full 'Metall. Trans. A' +_journal_year 1975 +_journal_volume 6 +_journal_page_first 1909 +_journal_page_last 1914 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454260 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454402.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454402.cif new file mode 100644 index 0000000..2f5f799 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454402.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 454402 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454402 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454402 +_database_code_PDF 04-003-3408 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +High field magnetization of single-crystal \g-phase hydrides HoCo~3~H~4.3~ and ErCo~3~H~4.2~ +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 117 +_journal_page_first 405 +_journal_page_last 412 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454402 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454412.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454412.cif new file mode 100644 index 0000000..73c7435 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454412.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 454412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454412 +_database_code_PDF 04-003-3418 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Occurrence of multiaxial spin structures in the rare earth-indium~3~ cubic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 116 +_journal_page_first 159 +_journal_page_last 168 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.543 +_cell_length_b 4.543 +_cell_length_c 4.543 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 93.76 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.06 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454412 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454632.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454632.cif new file mode 100644 index 0000000..2860f5e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454632.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454632 +_database_code_PDF 04-003-3620 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effect of substitution of Zr and Pr on magnetic properties of R~2~Co~17~ (R= Er, Yb) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1982 +_journal_volume 30 +_journal_page_first 238 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.305 +_cell_length_b 8.305 +_cell_length_c 8.111 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 484.49 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.16 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454632 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454659.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454659.cif new file mode 100644 index 0000000..2695390 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454659.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454659 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454659 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454659 +_database_code_PDF 04-003-3646 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behavior of Laves phase RCo~2-x~Fe~x~ (R= Ho, Er) compounds and their hydrides +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 25 +_journal_page_first 299 +_journal_page_last 306 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454659 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454664.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454664.cif new file mode 100644 index 0000000..5e4222b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454664.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454664 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454664 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454664 +_database_code_PDF 04-003-3651 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and structural characteristics of some 2:17 rare earth-cobalt systems +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 24 +_journal_page_first 97 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454664 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456154.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456154.cif new file mode 100644 index 0000000..92bca91 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456154.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456154 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456154 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456154 +_database_code_PDF 04-003-4935 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in rare earth transition metal C15 compounds of type AFe~2~-ACo~2~, ACo~2~-ANi~2~ +; +_journal_coden_ASTM JPFMAT +_journal_name_full 'J. Phys. F: Met. Phys.' +_journal_year 1971 +_journal_volume 1 +_journal_page_first 679 +_journal_page_last 685 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.14 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456154 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456499.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456499.cif new file mode 100644 index 0000000..e1b7f07 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456499.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456499 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456499 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456499 +_database_code_PDF 04-003-5249 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.889 +_cell_length_b 4.889 +_cell_length_c 4.004 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.88 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456499 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456504.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456504.cif new file mode 100644 index 0000000..aa7ca72 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456504.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456504 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456504 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456504 +_database_code_PDF 04-003-5254 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.887 +_cell_length_b 4.887 +_cell_length_c 4.005 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.84 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456504 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456505.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456505.cif new file mode 100644 index 0000000..47fab0e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456505.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 456505 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456505 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456505 +_database_code_PDF 04-003-5255 + +# Entry summary + +_chemical_formula_structural 'Er~0.9~ Co~5.2~' +_chemical_formula_sum 'Co5.2 Er0.9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 457.0 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.841 +_cell_length_b 4.841 +_cell_length_c 4.038 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 81.95 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.100 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.900 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 456505 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456620.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456620.cif new file mode 100644 index 0000000..682948b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456620.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456620 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456620 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456620 +_database_code_PDF 04-003-5363 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic properties of the Er(Co~1-x~Cu~x~)~2~ and Y(Co~1-x~Cu~x~)~2~ compounds +; +_journal_coden_ASTM PHBCDQ +_journal_name_full 'Physica B+C (Amsterdam)' +_journal_year 1988 +_journal_volume 149 +_journal_page_first 352 +_journal_page_last 360 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456620 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457166.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457166.cif new file mode 100644 index 0000000..e410fad --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457166.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 457166 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457166 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457166 +_database_code_PDF 04-003-5870 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetization studies on ErCo~3~-hydride and TmCo~3~-hydride' +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1981 +_journal_volume 37 +_journal_page_first 329 +_journal_page_last 333 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.27 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457166 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457289.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457289.cif new file mode 100644 index 0000000..e67717b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457289.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 457289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457289 +_database_code_PDF 04-003-5981 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 457289 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457293.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457293.cif new file mode 100644 index 0000000..03f4c97 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457293.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 457293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457293 +_database_code_PDF 04-003-5985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.071 +_cell_length_b 5.071 +_cell_length_c 12.188 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.4 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 9 d 0.5 0 0.5 1 + Er1 Er 6 c 0 0 0.375 1 + Co2 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature 32 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457293 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457677.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457677.cif new file mode 100644 index 0000000..c107844 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457677.cif @@ -0,0 +1,165 @@ +############################################################################## +# # +# Co-In # CoIn3 # 457677 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457677 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457677 +_database_code_PDF 04-003-6343 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Crystal structure of the ordered phase CoIn~3~' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1977 +_journal_volume 22 +_journal_page_first 107 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.829 +_cell_length_b 6.829 +_cell_length_c 7.094 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.83 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(i) In 8 j 0.3458 0.3458 0.25 1 + Co(f) Co 4 f 0.15 0.15 0 1 + In(e) In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used 32 +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Fe Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 10 + 1 1 1 3.992 8 + 1 2 0 3.054 40 + 1 1 2 2.859 58 + 0 2 2 2.46 44 + 2 2 0 2.415 13 + 1 2 2 2.315 100 + 2 2 1 2.286 2 + 0 1 3 2.234 2 + 0 3 1 2.168 59 + 1 3 0 2.16 ? + 2 2 2 1.996 5 + 0 0 4 1.773 16 + 0 4 0 1.707 2 + 2 2 3 1.689 2 + 2 3 2 1.671 3 + 1 4 0 1.656 3 + 1 4 1 1.613 5 + 0 4 2 1.538 33 + 1 2 4 1.534 ? + 1 4 2 1.501 11 + 2 4 1 1.493 ? + 3 3 2 1.466 16 + 2 2 4 1.429 4 + 1 3 4 1.371 26 + 3 4 0 1.366 ? + 1 1 5 1.361 ? + +# End of data set 457677 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525032.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525032.cif new file mode 100644 index 0000000..1279282 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525032.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 525032 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525032 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525032 +_database_code_PDF 04-004-0551 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525032 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525047.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525047.cif new file mode 100644 index 0000000..2c151bb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525047.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 525047 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525047 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525047 +_database_code_PDF 04-004-0566 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 36.07 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.49 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525047 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525063.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525063.cif new file mode 100644 index 0000000..5cf5c4f --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525063.cif @@ -0,0 +1,127 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 525063 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525063 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525063 +_database_code_PDF 04-004-0582 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.32 +_cell_length_b 11.32 +_cell_length_c 3.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 440.24 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.57 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525063 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525072.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525072.cif new file mode 100644 index 0000000..cb5d534 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525072.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525072 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525072 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525072 +_database_code_PDF 04-004-0591 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.18 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.67 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525072 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525130.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525130.cif new file mode 100644 index 0000000..6ba22ed --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525130.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525130 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525130 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525130 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Electronic structure of high-resistance alloys of the V~1-x~Al~x~ system (0 <= x <= 0.4) +; +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 3 +_journal_page_first 88 +_journal_page_last 93 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525130 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525132.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525132.cif new file mode 100644 index 0000000..ab6bfd7 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525132.cif @@ -0,0 +1,152 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525132 +_database_code_PDF 04-004-0649 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Spontaneous magnetostriction of rare-earth intermetallic compounds RCo~3~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 4 +_journal_page_first 85 +_journal_page_last 92 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525132 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525969.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525969.cif new file mode 100644 index 0000000..4e41f2d --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525969.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525969 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525969 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525969 +_database_code_PDF 04-004-1372 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~7~ et TCo~3~ (T= terre rare ou yttrium) +; +_journal_coden_ASTM BUFCAE +_journal_name_full +'Bull. Soc. Fr. Mineral. Cristallogr.' +_journal_year 1965 +_journal_volume 88 +_journal_page_first 580 +_journal_page_last 585 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.63 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525969 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526110.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526110.cif new file mode 100644 index 0000000..ad155f2 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526110.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 526110 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526110 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526110 +_database_code_PDF 04-004-1507 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~17~ dans lesquels T est un metal des terres rares ou l'yttrium +; +_journal_coden_ASTM CHDBAN +_journal_name_full 'C. R. Seances Acad. Sci., Ser. B' +_journal_year 1966 +_journal_volume 262 +_journal_page_first 1227 +_journal_page_last 1230 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.317 +_cell_length_b 8.317 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.73 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 526110 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526370.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526370.cif new file mode 100644 index 0000000..a5807fb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526370.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 526370 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526370 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526370 +_database_code_PDF 04-004-1751 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Pseudobinary alloys of rare earth metals with 3d metals' +_journal_coden_ASTM 33DSAV +_journal_name_full 'Proc. Rare Earth Res. Conf., 10th' +_journal_year 1973 +_journal_volume 1 +_journal_page_first 301 +_journal_page_last 310 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.178 +_cell_length_b 7.178 +_cell_length_c 7.178 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 369.84 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.24 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 526370 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/527461.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/527461.cif new file mode 100644 index 0000000..e347c26 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/527461.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 527461 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_527461 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 527461 +_database_code_PDF 04-004-2737 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Recent advances in the study of the magnetism of lanthanide intermetallics and their hydrides +; +_journal_coden_ASTM 52TTAR +_journal_name_full +'Proc. Int. Conf. Magn. Rare-Earths Actinides' +_journal_year 1983 +_journal_volume ? +_journal_page_first 1 +_journal_page_last 32 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 527461 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528086.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528086.cif new file mode 100644 index 0000000..a795c9c --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528086.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 528086 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528086 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528086 +_database_code_PDF 04-004-3270 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +; +Factors controlling the occurrence of Laves phases and AB~5~ compounds among transition elements +; +_journal_coden_ASTM TASEA7 +_journal_name_full 'Trans. Am. Soc. Met.' +_journal_year 1961 +_journal_volume 53 +_journal_page_first 479 +_journal_page_last 500 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 3.981 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 84.82 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.04 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528086 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528234.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528234.cif new file mode 100644 index 0000000..b6d2a30 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528234.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn rt # 528234 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528234 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528234 +_database_code_PDF 04-004-3415 + +# Entry summary + +_chemical_formula_structural 'Er In' +_chemical_formula_sum 'Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CsCl,cP2,221 +_chemical_formula_weight 282.1 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.745 +_cell_length_b 3.745 +_cell_length_c 3.745 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 52.52 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 1 b 0.5 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.92 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528234 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528238.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528238.cif new file mode 100644 index 0000000..d5d4e87 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528238.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 528238 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528238 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528238 +_database_code_PDF 04-004-3419 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.563 +_cell_length_b 4.563 +_cell_length_c 4.563 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.01 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528238 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528247.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528247.cif new file mode 100644 index 0000000..b366f84 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528247.cif @@ -0,0 +1,197 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 528247 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528247 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528247 +_database_code_PDF 04-004-3428 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Rare earth cobalt compounds with the A~2~B~17~ structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1966 +_journal_volume 21 +_journal_page_first 560 +_journal_page_last 565 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.301 +_cell_length_b 8.301 +_cell_length_c 8.1 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoIV Co 12 k 0.1667 0.3334 0.0 1 +CoIII Co 12 j 0.0 0.3333 0.25 1 +CoII Co 6 g 0.5 0 0 1 +CoI Co 4 f 0.333333 0.666667 0.61 1 +ErII Er 2 c 0.333333 0.666667 0.25 1 +ErI Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 9.15 +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 5.367 2 + 1 1 0 4.144 1 + 1 0 2 3.522 1 + 2 0 1 3.282 3 + 1 1 2 2.888 5 + 2 0 2 2.685 1 + 1 2 1 2.574 3 + 1 0 3 2.525 3 + 3 0 0 2.395 7 + 1 2 2 2.256 2 + 2 0 3 2.156 5 + 2 2 0 2.074 8 + 3 0 2 2.06 8 + 0 0 4 2.026 6 + 1 3 1 1.936 2 + 1 2 3 1.914 5 + 2 2 2 1.846 5 + 1 1 4 1.82 1 + 1 3 2 1.789 1 + 2 0 4 1.764 1 + 4 0 1 1.755 2 + 1 2 4 1.625 1 + 2 3 1 1.615 1 + 1 0 5 1.58 1 + 1 4 0 1.569 1 + 3 0 4 1.547 4 + 2 3 2 1.527 1 + 4 0 3 1.495 1 + 2 0 5 1.477 1 + 1 4 2 1.463 4 + 2 2 4 1.45 6 + 1 3 4 1.421 1 + 5 0 1 1.416 2 + 2 3 3 1.408 4 + 1 2 5 1.392 2 + 3 3 0 1.385 4 + 0 0 6 1.351 1 + 4 0 4 1.343 1 + 2 4 1 1.34 1 + 3 3 2 1.31 7 + 2 4 2 1.288 1 + 1 1 6 1.284 4 + 2 3 4 1.276 1 + 5 0 3 1.266 1 + 1 3 5 1.258 1 + 1 5 2 1.23 1 + 2 4 3 1.214 4 + 4 0 5 1.203 1 + 6 0 0 1.198 8 + +# End of data set 528247 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528462.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528462.cif new file mode 100644 index 0000000..89878a1 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528462.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528462 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528462 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528462 +_database_code_PDF 04-004-3619 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Physical and chemical study of interaction in the ternary systems Er-Ru-Fe(Co,Ni) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 2 +_journal_page_first 211 +_journal_page_last 213 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.145 +_cell_length_b 7.145 +_cell_length_c 7.145 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.76 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.38 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528462 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528467.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528467.cif new file mode 100644 index 0000000..3db1b3a --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528467.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528467 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528467 +_database_code_PDF 04-004-3624 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements in the iron triad and ruthenium +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 4 +_journal_page_first 241 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.125 +_cell_length_b 7.125 +_cell_length_c 7.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.71 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr K' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528467 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530289.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530289.cif new file mode 100644 index 0000000..5546017 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530289.cif @@ -0,0 +1,160 @@ +############################################################################## +# # +# Er-In # ErIn3 # 530289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530289 +_database_code_PDF 04-004-4882 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Magnetic Susceptibilities of Rare-Earth-Indium Compounds: PIn~3~' +_journal_coden_ASTM JCPSA6 +_journal_name_full 'J. Chem. Phys.' +_journal_year 1969 +_journal_volume 50 +_journal_page_first 137 +_journal_page_last 141 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5636 +_cell_length_b 4.5636 +_cell_length_c 4.5636 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.04 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Philips PW1050' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 530289 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530427.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530427.cif new file mode 100644 index 0000000..cb1294b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530427.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 530427 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530427 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530427 +_database_code_PDF 04-004-4998 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Crystal and magnetic structure of Er~2~(Co~x~Fe~1-x~)~17~ compounds' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1990 +_journal_volume 67 +_journal_page_first 4641 +_journal_page_last 4643 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3068 +_cell_length_b 8.3068 +_cell_length_c 8.1212 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.31 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 12 k 0.169 0.338 0.0217 1 + Co3 Co 12 j -0.0455 0.3277 0.25 1 + Co2 Co 6 g 0.5 0 0 1 + Co1 Co 4 f 0.333333 0.666667 0.5948 1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.2090 +_pd_proc_ls_proof_wR_factor 0.1140 +_refine_ls_R_I_factor ? + +# End of data set 530427 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530650.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530650.cif new file mode 100644 index 0000000..6837a33 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530650.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 530650 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530650 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530650 +_database_code_PDF 04-004-5188 + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~5.3~' +_chemical_formula_sum 'Co5.3 Er0.85' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 454.5 + +# Bibliographic data + +_publ_section_title +; +Magnetic and crystallographic properties of some rare earth cobalt compounds with CaZn~5~ structure +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1968 +_journal_volume 39 +_journal_page_first 1717 +_journal_page_last 1720 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.150 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.850 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 530650 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531340.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531340.cif new file mode 100644 index 0000000..0c4a6cb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531340.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531340 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531340 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531340 +_database_code_PDF 04-004-5799 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Synthesis, thermal stability, and structure of hydride phases based on RCo~3~ compounds (where R= rare earth or yttrium) +; +_journal_coden_ASTM INOMAF +_journal_name_full 'Inorg. Mater.' +_journal_year 1979 +_journal_volume 15 +_journal_page_first 627 +_journal_page_last 632 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.977 +_cell_length_b 4.977 +_cell_length_c 24.26 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531340 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531778.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531778.cif new file mode 100644 index 0000000..b60422e --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531778.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531778 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531778 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531778 +_database_code_PDF 04-004-6181 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Thermodynamic and structural properties of the rare-earth Co~3~ hydrides' +_journal_coden_ASTM NCSSDY +_journal_name_full 'NATO Conf. Ser. VI' +_journal_year 1983 +_journal_volume 6 +_journal_page_first 103 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531778 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533671.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533671.cif new file mode 100644 index 0000000..f7121e2 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533671.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533671 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533671 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533671 +_database_code_PDF 04-004-7881 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Anisotropy and Intersublattice Exchange Interaction in Er~2~(Co~1-x~M~x~)~17~ Intermetallic Compounds +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1978 +_journal_volume 45 +_journal_page_first 71 +_journal_page_last 76 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.326 +_cell_length_b 8.326 +_cell_length_c 8.132 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.2 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.09 +_cell_measurement_temperature 293 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533671 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533726.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533726.cif new file mode 100644 index 0000000..a7852f6 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533726.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 533726 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533726 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533726 +_database_code_PDF 04-004-7932 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetoelastic Properties of (Rare-Earth)-Co~2~ Compounds. I. Exchange-Striction +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1976 +_journal_volume 33 +_journal_page_first 483 +_journal_page_last 489 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Philips +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 533726 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533744.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533744.cif new file mode 100644 index 0000000..062018b --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533744.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533744 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533744 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533744 +_database_code_PDF 04-004-7950 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Characteristics and Lattice Constants of Some Pseudobinary Intermetallic Compounds of the Type R~2~T~17~ +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1974 +_journal_volume 23 +_journal_page_first K15 +_journal_page_last K18 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.33 +_cell_length_b 8.33 +_cell_length_c 8.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533744 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/534196.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/534196.cif new file mode 100644 index 0000000..fcd93b2 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/534196.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 534196 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534196 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534196 +_database_code_PDF 04-004-8358 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetic behaviour of \g-phase hydrides RCo~3~H~4~ in high magnetic fields' +_journal_coden_ASTM PHYBE3 +_journal_name_full 'Phys. B (Amsterdam)' +_journal_year 1993 +_journal_volume 190 +_journal_page_first 315 +_journal_page_last 326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 534196 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542248.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542248.cif new file mode 100644 index 0000000..e08c54d --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542248.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 542248 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542248 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542248 +_database_code_PDF 04-005-4959 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'The crystal structures of R~2~Co~17~ intermetallic compounds' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2502 +_journal_page_last 2507 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3126 +_cell_length_b 8.3126 +_cell_length_c 8.1306 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542248 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542270.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542270.cif new file mode 100644 index 0000000..e0ee2e5 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542270.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 542270 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542270 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542270 +_database_code_PDF 04-005-4980 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Structure cristalline des composes intermetalliques T~4~Co~3~ (T= Y, Gd, Tb, Dy, Ho, Er et Tm) +; +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1969 +_journal_volume 25 +_journal_page_first 710 +_journal_page_last 713 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.352 +_cell_length_b 11.352 +_cell_length_c 3.973 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 443.4 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.50 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542270 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546194.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546194.cif new file mode 100644 index 0000000..879d0eb --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546194.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 546194 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546194 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546194 +_database_code_PDF 04-005-7135 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetostriction in Some Rare-Earth-Co~3~ Compounds' +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1980 +_journal_volume 61 +_journal_page_first 537 +_journal_page_last 541 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.2 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.7 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 546194 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546459.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546459.cif new file mode 100644 index 0000000..a1b4d20 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546459.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 546459 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546459 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546459 +_database_code_PDF 04-005-7300 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydride Phases Based on Intermetallic Compounds with a Laves phase Structure Formed by Yttrium, Lanthanum, and the Lanthanides with the Metals of the Iron Triads +; +_journal_coden_ASTM RJICAQ +_journal_name_full 'Russ. J. Inorg. Chem.' +_journal_year 1979 +_journal_volume 24 +_journal_page_first 1130 +_journal_page_last 1132 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.139 +_cell_length_b 7.139 +_cell_length_c 7.139 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.8 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 546459 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/554971.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/554971.cif new file mode 100644 index 0000000..a712fe8 --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/554971.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 554971 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_554971 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 554971 +_database_code_PDF 04-006-3758 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effects of substitution of chromium and nickel on the magnetic properties of Er~2~Co~17~ and Sm~2~Co~17~ +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1979 +_journal_volume 50 +_journal_page_first 2324 +_journal_page_last 2326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.272 +_cell_length_b 8.272 +_cell_length_c 8.093 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 479.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 554971 + diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/555230.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/555230.cif new file mode 100644 index 0000000..0bb9bae --- /dev/null +++ b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/555230.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 555230 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_555230 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 555230 +_database_code_PDF 04-006-3995 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Field induced magnetic phase transition and magnetostriction in ErCo~3~, HoCo~3~ and Nd~2~Co~7~ single crystals +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 111 +_journal_page_first 83 +_journal_page_last 89 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 555230 + diff --git a/tests/data/system/20240611_binary_3_unique_elements/1152569.cif b/tests/data/system/20240611_binary_3_unique_elements/1152569.cif new file mode 100644 index 0000000..f61179c --- /dev/null +++ b/tests/data/system/20240611_binary_3_unique_elements/1152569.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 1152569 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152569 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152569 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2995 +_cell_length_b 9.4049 +_cell_length_c 17.858 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 890.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.49686 1 + In1 In 16 f 0.125 0.46466 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.61 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 1765 +_diffrn_reflns_theta_min 4.56 +_diffrn_reflns_theta_max 33.69 +_exptl_absorpt_coefficient_mu 27.4 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 17 +_refine_ls_number_reflns 300 +_refine_ls_R_factor_gt 0.0226 +_refine_ls_wR_factor_gt 0.0555 + +# End of data set 1152569 + diff --git a/tests/data/system/20240611_binary_3_unique_elements/1152570.cif b/tests/data/system/20240611_binary_3_unique_elements/1152570.cif new file mode 100644 index 0000000..eb5e07d --- /dev/null +++ b/tests/data/system/20240611_binary_3_unique_elements/1152570.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-In # CoIn2 lt # 1152570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CoIn~2~,mS24,15 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.337 +_cell_length_b 5.2691 +_cell_length_c 10.0074 +_cell_angle_alpha 90 +_cell_angle_beta 117.803 +_cell_angle_gamma 90 +_cell_volume 435.5 +_cell_formula_units_Z 8 +_space_group_IT_number 15 +_space_group_name_H-M_alt 'C 1 2/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, y, 1/2-z' + 4 'x, -y, 1/2+z' + 5 '1/2+x, 1/2+y, z' + 6 '1/2-x, 1/2-y, -z' + 7 '1/2-x, 1/2+y, 1/2-z' + 8 '1/2+x, 1/2-y, 1/2+z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 f 0.08489 0.1331 0.42616 1 + Co Co 8 f 0.13525 0.36633 0.00649 1 + In1 In 8 f 0.34198 0.11943 0.25431 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.80 +_cell_measurement_temperature 90 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 90 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 7500 +_diffrn_reflns_theta_min 4.59 +_diffrn_reflns_theta_max 33.34 +_exptl_absorpt_coefficient_mu 28.1 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'charge flipping, Fourier synthesis' +_refine_ls_number_parameters 30 +_refine_ls_number_reflns 738 +_refine_ls_R_factor_gt 0.0162 +_refine_ls_wR_factor_gt 0.0362 + +# End of data set 1152570 + diff --git a/tests/data/system/20240611_binary_3_unique_elements/251208.cif b/tests/data/system/20240611_binary_3_unique_elements/251208.cif new file mode 100644 index 0000000..ef6bfdb --- /dev/null +++ b/tests/data/system/20240611_binary_3_unique_elements/251208.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 251208 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251208 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251208 +_database_code_PDF 04-001-0631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 19 +_journal_page_first 437 +_journal_page_last 440 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature 296 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251208 + diff --git a/tests/data/system/20240611_binary_3_unique_elements/260048.cif b/tests/data/system/20240611_binary_3_unique_elements/260048.cif new file mode 100644 index 0000000..eb758db --- /dev/null +++ b/tests/data/system/20240611_binary_3_unique_elements/260048.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Er-In # Er2In # 260048 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260048 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260048 +_database_code_PDF 04-001-1697 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 +_chemical_melting_point 1503 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.298 +_cell_length_b 5.298 +_cell_length_c 6.644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.5 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260048 + From 22e3db560b5b585924c445479908e184dd220c00 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Fri, 21 Jun 2024 22:18:57 -0400 Subject: [PATCH 21/35] Fix the label prolem --- core/prompts/input.py | 8 + core/run/system_analysis.py | 51 ++- core/system/binary.py | 1 - core/system/figure_util.py | 23 +- core/system/single.py | 2 - core/system/ternary.py | 15 +- core/util/folder.py | 8 +- tests/core/system/test_system.py | 53 +-- .../1152569.cif | 148 --------- .../1152570.cif | 124 ------- .../251208.cif | 303 ------------------ .../260048.cif | 135 -------- 12 files changed, 99 insertions(+), 772 deletions(-) delete mode 100644 tests/data/system/20240611_binary_3_unique_elements/1152569.cif delete mode 100644 tests/data/system/20240611_binary_3_unique_elements/1152570.cif delete mode 100644 tests/data/system/20240611_binary_3_unique_elements/251208.cif delete mode 100644 tests/data/system/20240611_binary_3_unique_elements/260048.cif diff --git a/core/prompts/input.py b/core/prompts/input.py index af79a8e..819d648 100644 --- a/core/prompts/input.py +++ b/core/prompts/input.py @@ -15,3 +15,11 @@ def prompt_to_use_CN_bond_fractions(): ) is_CN_used = click.confirm("(Default: N)", default=False) return is_CN_used + + +def prompt_to_use_existing_json_file(): + click.echo( + "\nWould you like to use existing site_pairs.json if available?" + ) + is_CN_used = click.confirm("(Default: Y)", default=True) + return is_CN_used diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py index 11d7194..b54050f 100644 --- a/core/run/system_analysis.py +++ b/core/run/system_analysis.py @@ -34,28 +34,54 @@ def run_system_analysis(script_path): # Would you like to use bond fractions in coordination numbers? is_CN_used = input.prompt_to_use_CN_bond_fractions() + use_existing_json = True + + if not is_CN_used: + use_existing_json = input.prompt_to_use_existing_json_file() # Process each folder for idx, dir_path in enumerate(dir_paths, start=1): - prompt_folder_progress(idx, dir_path, len(dir_paths)) - conduct_system_analysis(dir_path, is_CN_used=is_CN_used) + conduct_system_analysis(dir_path, is_CN_used, use_existing_json) -def conduct_system_analysis(dir_path, is_CN_used=False): +def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): - # Conduct system analysis - cif_ensemble_with_nested = site_analysis.generate_site_analysis_data( - dir_path, add_nested=True - ) + # If CN is used or do not use existing json, run site analysis + # CN bond fractions require computing the coordination geometry - dir_path = cif_ensemble_with_nested.dir_path """ - Step 1. Update JSON with formula and structural info + Step 1. Read site pair json """ - # Read the JSON file + # Read JSON - if there is no file, run Site Analysis (SA) + is_site_analysis_run = False updated_json_file_path = get_site_json_site_data_path(dir_path) + if not os.path.exists(updated_json_file_path): + print( + f"Error: File does not exist at {updated_json_file_path}." + " Automatically run Site Analysis." + ) + cif_ensemble_with_nested = site_analysis.generate_site_analysis_data( + dir_path, add_nested=True + ) + is_site_analysis_run = True + + # If SA has not been run, ask whether to run based on CN or by choice. + if not is_site_analysis_run: + if is_CN_used or not use_existing_json: + cif_ensemble_with_nested = ( + site_analysis.generate_site_analysis_data( + dir_path, add_nested=True + ) + ) + else: + cif_ensemble_with_nested = CifEnsemble( + dir_path, preprocess=False, add_nested=True + ) + + dir_path = cif_ensemble_with_nested.dir_path + """ Step 2. Build dict containing bond/formula/file info per structure """ @@ -97,7 +123,10 @@ def conduct_system_analysis(dir_path, is_CN_used=False): bond_pairs_ordered = get_ordered_bond_labels_from_AB(A, B) bond_fraction_per_structure_data = get_bond_fractions_data_for_figures( - cif_ensemble_with_nested, structure_dict, bond_pairs_ordered + cif_ensemble_with_nested, + structure_dict, + bond_pairs_ordered, + is_CN_used, ) if len(elements) not in [2, 3]: diff --git a/core/system/binary.py b/core/system/binary.py index d94ae61..7c58004 100644 --- a/core/system/binary.py +++ b/core/system/binary.py @@ -32,7 +32,6 @@ def draw_binary_figure(bond_fractions_data, output_dir, is_CN_used): output_filepath = os.path.join(output_dir, output_filename) plt.savefig(output_filepath, dpi=300) plt.close() - plt.show() def draw_horizontal_lines_with_multiple_marks( diff --git a/core/system/figure_util.py b/core/system/figure_util.py index 696a6b3..48f92fb 100644 --- a/core/system/figure_util.py +++ b/core/system/figure_util.py @@ -8,7 +8,7 @@ def get_bond_fractions_data_for_figures( - cif_ensemble, structure_dict, bond_pairs_formatted + cif_ensemble, structure_dict, bond_pairs_formatted, is_CN_used ): """Return bond fractions (CN, site), formulas, for each structure""" bond_fractions_data: dict = {} @@ -35,17 +35,18 @@ def get_bond_fractions_data_for_figures( }, } - # Update the bond fractions for this CIF's structure - bond_fractions = ( - cif.CN_bond_fractions_by_best_methods_sorted_by_mendeleev - ) + # Only run this computationally extensive part if CN is used. + if is_CN_used: + bond_fractions_CN = ( + cif.CN_bond_fractions_by_best_methods_sorted_by_mendeleev + ) - for bond_tuple, fraction in bond_fractions.items(): - bond = f"{bond_tuple[0]}-{bond_tuple[1]}" - if bond in bond_pairs_formatted: - bond_fractions_data[structure]["bond_fractions_CN"][ - bond - ] = fraction + for bond_tuple, fraction in bond_fractions_CN.items(): + bond = f"{bond_tuple[0]}-{bond_tuple[1]}" + if bond in bond_pairs_formatted: + bond_fractions_data[structure]["bond_fractions_CN"][ + bond + ] = fraction return bond_fractions_data diff --git a/core/system/single.py b/core/system/single.py index fe819ea..d724d2c 100644 --- a/core/system/single.py +++ b/core/system/single.py @@ -150,8 +150,6 @@ def draw_hexagon_for_individual_figure( parsed_norm_formulas, B, A ) - print("Sorted indices:", sorted_indices) - # Sort hexagon image files according to the sorted indices sorted_hexagon_image_files = [ hexagon_image_files[i] for i in sorted_indices diff --git a/core/system/ternary.py b/core/system/ternary.py index ed7251f..3142811 100644 --- a/core/system/ternary.py +++ b/core/system/ternary.py @@ -39,7 +39,7 @@ def draw_ternary_frame(v0, v1, v2): """ # Triangle vertices # Plotting the enhanced triangle - plt.figure(figsize=(8, 6)) + plt.figure(figsize=(8, 7)) triangle = plt.Polygon( [v0, v1, v2], edgecolor="k", @@ -48,7 +48,7 @@ def draw_ternary_frame(v0, v1, v2): ) plt.gca().add_patch(triangle) # Set new plot limits here - plt.xlim(-0.3, 1.3) # Extend x-axis limits + plt.xlim(-0.2, 1.2) # Extend x-axis limits plt.ylim(-0.4, 1.0) # Extend y-axis limits plt.tight_layout(pad=0.2) @@ -59,7 +59,7 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): """ Draw extra edges on the traingle with tags found on binary compounds """ - print("Print unique formulas", unique_formulas) + # First from the structure dict, we get all unique formulas formula_tag_tuples = string_parser.parse_formulas_with_underscore( unique_formulas @@ -77,8 +77,6 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): (tuple(v1), tuple(v2)): "MX", } - print(tags_count) - extra_edge_line_width = 0.5 for (start, end), key in edges.items(): start_vertex = np.array(start) @@ -135,6 +133,7 @@ def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): x_shift = shift_amount elif key == "RX": x_shift = -shift_amount + new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) plt.plot( @@ -409,7 +408,7 @@ def draw_hexagon_for_binary_formula( elif tag == "ht": center_pt = shift_points_xy(center_pt, 0.0, -0.2) elif tag is not None: - center_pt = shift_points_xy(center_pt, 0.0, -0.1) + center_pt = shift_points_xy(center_pt, 0.0, -0.3) if is_CN_used: hexagon.draw_single_hexagon_and_lines_per_center_point( @@ -437,7 +436,7 @@ def draw_hexagon_for_binary_formula( elif tag == "ht": center_pt = shift_points_xy(center_pt, -0.2, 0.0) elif tag is not None: - center_pt = shift_points_xy(center_pt, -0.1, 0.0) + center_pt = shift_points_xy(center_pt, -0.3, 0.0) if is_CN_used: hexagon.draw_single_hexagon_and_lines_per_center_point( @@ -466,7 +465,7 @@ def draw_hexagon_for_binary_formula( elif tag == "ht": center_pt = shift_points_xy(center_pt, 0.2, 0.0) elif tag is not None: - center_pt = shift_points_xy(center_pt, 0.1, 0.0) + center_pt = shift_points_xy(center_pt, 0.3, 0.0) if is_CN_used: hexagon.draw_single_hexagon_and_lines_per_center_point( diff --git a/core/util/folder.py b/core/util/folder.py index 2e03fe9..3490d9e 100644 --- a/core/util/folder.py +++ b/core/util/folder.py @@ -133,8 +133,6 @@ def choose_binary_ternary_dir(script_path): print("\nWould you like to process each folder above sequentially?") process_all = click.confirm("(Default: Y)", default=True) if not process_all: - # Interactive selection of directory if user does not want all - # directories input_str = input("\nEnter folder numbers to select (e.g., '1 3 5'): ") selected_indices = [ int(num) for num in input_str.split() if num.isdigit() @@ -148,12 +146,14 @@ def choose_binary_ternary_dir(script_path): if 1 <= i <= len(dir_path_list) ] for dir_path in selected_dir_paths: - print(f"Selected for processing: {dir_path}") + print("Selected for processing") + print(f"-{dir_path}") else: # Automatically process all directories sequentially by default selected_dir_paths = dir_path_list for dir_path in selected_dir_paths: - print(f"Selected for processing: {dir_path}") + print("Selected for processing") + print(f"-{dir_path}") return selected_dir_paths diff --git a/tests/core/system/test_system.py b/tests/core/system/test_system.py index a72afb7..91b15f8 100644 --- a/tests/core/system/test_system.py +++ b/tests/core/system/test_system.py @@ -3,40 +3,43 @@ from core.run.system_analysis import conduct_system_analysis -@pytest.mark.now -def test_conduct_system_analysis_binary(): - dir_path = "tests/data/system/20240611_binary_2_unique_elements" - conduct_system_analysis(dir_path) - assert False +# @pytest.mark.now +# def test_conduct_system_analysis_binary(): +# dir_path = "tests/data/system/20240611_binary_2_unique_elements" +# conduct_system_analysis(dir_path) +# assert False -@pytest.mark.now -def test_conduct_system_analysis_nested(): - dir_path = "tests/data/system/20240621_nested_binary_2_unique_elements" - conduct_system_analysis(dir_path) +# @pytest.mark.now +# def test_conduct_system_analysis_nested(): +# dir_path = "tests/data/system/20240621_nested_binary_2_unique_elements" +# conduct_system_analysis(dir_path) -@pytest.mark.now -def test_conduct_system_analysis_ternary(): - dir_path = "tests/data/system/20240612_ternary_only" - conduct_system_analysis(dir_path) +# @pytest.mark.now +# def test_conduct_system_analysis_ternary(): +# dir_path = "tests/data/system/20240612_ternary_only" +# conduct_system_analysis(dir_path) -@pytest.mark.now -def test_conduct_system_analysis_ternary_binary_combined(): - dir_path = "tests/data/system/20240611_ternary_binary_combined" - conduct_system_analysis(dir_path) - assert False +# @pytest.mark.now +# def test_conduct_system_analysis_ternary_binary_combined(): +# dir_path = "tests/data/system/20240611_ternary_binary_combined" +# conduct_system_analysis(dir_path) +# assert False -@pytest.mark.now -def test_conduct_system_analysis_ternary_binary_combined_big(): - dir_path = "tests/data/system/20240611_binary_3_unique_elements" - conduct_system_analysis(dir_path) - # assert False +# @pytest.mark.now +# def test_conduct_system_analysis_ternary_binary_combined_big(): +# dir_path = "tests/data/system/20240611_binary_3_unique_elements" +# conduct_system_analysis(dir_path) +# # assert False @pytest.mark.now def test_conduct_system_analysis_ternary_binary_combined_big(): - dir_path = "tests/data/system/20240531_ErCoIn_ternary_binary" - conduct_system_analysis(dir_path) + dir_path = "20240531_ErCoIn_ternary_binary_backup" + is_CN_used = False + use_existing_json = True + conduct_system_analysis(dir_path, is_CN_used, use_existing_json) + assert False diff --git a/tests/data/system/20240611_binary_3_unique_elements/1152569.cif b/tests/data/system/20240611_binary_3_unique_elements/1152569.cif deleted file mode 100644 index f61179c..0000000 --- a/tests/data/system/20240611_binary_3_unique_elements/1152569.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 rt # 1152569 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1152569 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1152569 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 - -# Bibliographic data - -_publ_section_title -; -Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ -; -_journal_coden_ASTM ZKCMAJ -_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' -_journal_year 2022 -_journal_volume 237 -_journal_page_first 239 -_journal_page_last 248 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.2995 -_cell_length_b 9.4049 -_cell_length_c 17.858 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 890.1 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.49686 1 - In1 In 16 f 0.125 0.46466 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.61 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADIVARI' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 1765 -_diffrn_reflns_theta_min 4.56 -_diffrn_reflns_theta_max 33.69 -_exptl_absorpt_coefficient_mu 27.4 -_exptl_absorpt_correction_type analytical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 17 -_refine_ls_number_reflns 300 -_refine_ls_R_factor_gt 0.0226 -_refine_ls_wR_factor_gt 0.0555 - -# End of data set 1152569 - diff --git a/tests/data/system/20240611_binary_3_unique_elements/1152570.cif b/tests/data/system/20240611_binary_3_unique_elements/1152570.cif deleted file mode 100644 index eb5e07d..0000000 --- a/tests/data/system/20240611_binary_3_unique_elements/1152570.cif +++ /dev/null @@ -1,124 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 lt # 1152570 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1152570 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1152570 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CoIn~2~,mS24,15 -_chemical_formula_weight 288.6 - -# Bibliographic data - -_publ_section_title -; -Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ -; -_journal_coden_ASTM ZKCMAJ -_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' -_journal_year 2022 -_journal_volume 237 -_journal_page_first 239 -_journal_page_last 248 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.337 -_cell_length_b 5.2691 -_cell_length_c 10.0074 -_cell_angle_alpha 90 -_cell_angle_beta 117.803 -_cell_angle_gamma 90 -_cell_volume 435.5 -_cell_formula_units_Z 8 -_space_group_IT_number 15 -_space_group_name_H-M_alt 'C 1 2/c 1' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, y, 1/2-z' - 4 'x, -y, 1/2+z' - 5 '1/2+x, 1/2+y, z' - 6 '1/2-x, 1/2-y, -z' - 7 '1/2-x, 1/2+y, 1/2-z' - 8 '1/2+x, 1/2-y, 1/2+z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 f 0.08489 0.1331 0.42616 1 - Co Co 8 f 0.13525 0.36633 0.00649 1 - In1 In 8 f 0.34198 0.11943 0.25431 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.80 -_cell_measurement_temperature 90 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 90 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADIVARI' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 7500 -_diffrn_reflns_theta_min 4.59 -_diffrn_reflns_theta_max 33.34 -_exptl_absorpt_coefficient_mu 28.1 -_exptl_absorpt_correction_type analytical -_computing_structure_solution 'charge flipping, Fourier synthesis' -_refine_ls_number_parameters 30 -_refine_ls_number_reflns 738 -_refine_ls_R_factor_gt 0.0162 -_refine_ls_wR_factor_gt 0.0362 - -# End of data set 1152570 - diff --git a/tests/data/system/20240611_binary_3_unique_elements/251208.cif b/tests/data/system/20240611_binary_3_unique_elements/251208.cif deleted file mode 100644 index ef6bfdb..0000000 --- a/tests/data/system/20240611_binary_3_unique_elements/251208.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 251208 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251208 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251208 -_database_code_PDF 04-001-0631 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1969 -_journal_volume 19 -_journal_page_first 437 -_journal_page_last 440 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.156 -_cell_length_b 7.156 -_cell_length_c 7.156 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.45 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature 296 -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 251208 - diff --git a/tests/data/system/20240611_binary_3_unique_elements/260048.cif b/tests/data/system/20240611_binary_3_unique_elements/260048.cif deleted file mode 100644 index eb758db..0000000 --- a/tests/data/system/20240611_binary_3_unique_elements/260048.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 260048 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260048 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260048 -_database_code_PDF 04-001-1697 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 -_chemical_melting_point 1503 - -# Bibliographic data - -_publ_section_title -'Phase diagrams of binary rare earth metal-indium systems' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 90 -_journal_page_first 95 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.298 -_cell_length_b 5.298 -_cell_length_c 6.644 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.5 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.24 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260048 - From 890a5af19b2b45092d9a89bd2b929ee4063a40c4 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sat, 22 Jun 2024 00:56:21 -0400 Subject: [PATCH 22/35] Plot extra frame on ternary --- .../454035.cif | 4 +- core/run/system_analysis.py | 10 +- core/system/color_map.py | 59 +++-- core/system/ternary.py | 250 +++++++----------- core/system/ternary_handler.py | 10 +- core/util/formula_parser.py | 58 ---- core/util/string_parser.py | 15 -- 7 files changed, 139 insertions(+), 267 deletions(-) diff --git a/20240531_ErCoIn_ternary_binary_backup/454035.cif b/20240531_ErCoIn_ternary_binary_backup/454035.cif index 06146e5..2a8e77e 100644 --- a/20240531_ErCoIn_ternary_binary_backup/454035.cif +++ b/20240531_ErCoIn_ternary_binary_backup/454035.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er # Er6Co4.5 rt # 454035 # +# Co-Er # Er6Co4.5 rhom # 454035 # # # ############################################################################## # # @@ -33,7 +33,7 @@ _chemical_formula_structural 'Er~6~ Co~4.5~' _chemical_formula_sum 'Co4.50 Er6' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_name_structure_type test_structure _chemical_formula_weight 1268.8 # Bibliographic data diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py index b54050f..5da5d73 100644 --- a/core/run/system_analysis.py +++ b/core/run/system_analysis.py @@ -46,10 +46,6 @@ def run_system_analysis(script_path): def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): - - # If CN is used or do not use existing json, run site analysis - # CN bond fractions require computing the coordination geometry - """ Step 1. Read site pair json """ @@ -70,6 +66,7 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): # If SA has not been run, ask whether to run based on CN or by choice. if not is_site_analysis_run: if is_CN_used or not use_existing_json: + # Compute the shortest distance (heavy computation) cif_ensemble_with_nested = ( site_analysis.generate_site_analysis_data( dir_path, add_nested=True @@ -161,6 +158,7 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): ternary_handler.draw_ternary_figure( bond_fraction_per_structure_data, bond_pairs_ordered, + formulas_no_tag, formulas_with_tag, (R, M, X), output_dir, @@ -168,9 +166,7 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): ) color_map.plot_ternary_color_map( - bond_fraction_per_structure_data, - (R, M, X), - output_dir, + bond_fraction_per_structure_data, (R, M, X), output_dir, is_CN_used ) diff --git a/core/system/color_map.py b/core/system/color_map.py index be79208..0b614ec 100644 --- a/core/system/color_map.py +++ b/core/system/color_map.py @@ -18,14 +18,13 @@ def plot_ternary_color_map( - bond_fraction_per_structure_data, - RMX, - output_dir, + bond_fraction_per_structure_data, RMX, output_dir, is_CN_used ): save_color_map( bond_fraction_per_structure_data, RMX, output_dir, + is_CN_used, is_colors_combined=False, ) @@ -33,6 +32,7 @@ def plot_ternary_color_map( bond_fraction_per_structure_data, RMX, output_dir, + is_CN_used, is_colors_combined=True, ) @@ -41,6 +41,7 @@ def save_color_map( bond_fraction_per_structure_data, RMX, output_dir, + is_CN_used, is_colors_combined, ): @@ -48,8 +49,7 @@ def save_color_map( # Plot the overlayed ternary diagrams fig, ax = plt.subplots() triangulations = [] - transparency = 0.3333 - # transparency = 0.500 + transparency = 0.833 # contour_smoothing = 10 contour_smoothing = 20 @@ -80,17 +80,16 @@ def save_color_map( # Get all unique formulas for _, data in bond_fraction_per_structure_data.items(): - bond_fractions, bnod_fractions_CN, bond_pairs, formulas = ( + bond_fractions, bond_fractions_CN, bond_pairs, formulas = ( parse_bond_fractions_formulas(data) ) - formula = formulas[0] - # Skip ternary formulas with a tag - tag = formula_parser.extract_tag(formula) - if tag: - continue + formula = formulas[0] - bond_fraction = bond_fractions[i] + if is_CN_used: + bond_fraction = bond_fractions_CN[i] + else: + bond_fraction = bond_fractions[i] ( A_norm_comp, B_norm_comp, @@ -139,10 +138,7 @@ def save_color_map( print(f"Skipping triangulation/interpolation. {e}") continue - interp = mtri.CubicTriInterpolator( - triangulation, z_all_per_bond_type, kind="geom" - ) - + interp = mtri.LinearTriInterpolator(triangulation, z_all_per_bond_type) zi = interp(xi, yi) # Create a custom color map from white to the specified color @@ -180,13 +176,22 @@ def save_color_map( ) ax.set_axis_off() ax.set_aspect("equal") - ax.figure.savefig( - join( - output_dir, - f"color_map_{bond_pairs[i]}.png", - ), - dpi=300, - ) + if is_CN_used: + ax.figure.savefig( + join( + output_dir, + f"color_map_{bond_pairs[i]}_CN.png", + ), + dpi=300, + ) + else: + ax.figure.savefig( + join( + output_dir, + f"color_map_{bond_pairs[i]}.png", + ), + dpi=300, + ) ax.cla() continue @@ -232,4 +237,10 @@ def save_color_map( ax.grid(False) ax.set_axis_off() ax.set_aspect("equal") # Ensure the axis are of equal size - ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) + + if is_CN_used: + ax.figure.savefig( + join(output_dir, f"color_map_overall_CN"), dpi=300 + ) + else: + ax.figure.savefig(join(output_dir, f"color_map_overall"), dpi=300) diff --git a/core/system/ternary.py b/core/system/ternary.py index 3142811..938bf92 100644 --- a/core/system/ternary.py +++ b/core/system/ternary.py @@ -7,9 +7,8 @@ ) -def get_point_in_triangle_from_ternary_index( - v0, v1, v2, R_norm_index, M_norm_index -): +def get_point_in_triangle(vertices, R_norm_index, M_norm_index): + v0, v1, v2 = vertices # R_norm_index corresponds to v2 # M_norm_index corresponds to v1 R = R_norm_index @@ -55,96 +54,6 @@ def draw_ternary_frame(v0, v1, v2): plt.gca().set_aspect("equal", adjustable="box") -def draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX): - """ - Draw extra edges on the traingle with tags found on binary compounds - """ - - # First from the structure dict, we get all unique formulas - formula_tag_tuples = string_parser.parse_formulas_with_underscore( - unique_formulas - ) - - tags_count = formula_parser.count_formula_with_tags_in_ternary( - formula_tag_tuples, RMX - ) - # Draw edges of the traingle - # The following is the not refactored logic at the moment for flexibility - - edges = { - (tuple(v0), tuple(v1)): "RM", - (tuple(v0), tuple(v2)): "RX", - (tuple(v1), tuple(v2)): "MX", - } - - extra_edge_line_width = 0.5 - for (start, end), key in edges.items(): - start_vertex = np.array(start) - end_vertex = np.array(end) - x_shift, y_shift = 0, 0 - - # Handle 'lt' condition - if tags_count.get(f"{key}_lt", 0): - # Smaller shifts - shift_amount = 0.1 - if key == "RM": - y_shift = -shift_amount - elif key == "MX": - x_shift = shift_amount - elif key == "RX": - x_shift = -shift_amount - new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) - new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) - plt.plot( - [new_p1[0], new_p2[0]], - [new_p1[1], new_p2[1]], - "k--", - zorder=2, - lw=extra_edge_line_width, - ) - - # Handle 'ht' condition - if tags_count.get(f"{key}_ht", 0): - # Custom shifts based on the key - shift_amount = 0.2 - if key == "RM": - y_shift = -shift_amount - elif key == "MX": - x_shift = shift_amount - elif key == "RX": - x_shift = -shift_amount - new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) - new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) - plt.plot( - [new_p1[0], new_p2[0]], - [new_p1[1], new_p2[1]], - "k--", - zorder=2, - lw=extra_edge_line_width, - ) - - # Assume handling 'others' or any condition needing a larger shift - if tags_count.get(f"{key}_others", 0): - # Larger shifts, example with a hypothetical 'others' condition - shift_amount = 0.3 - if key == "RM": - y_shift = -shift_amount - elif key == "MX": - x_shift = shift_amount - elif key == "RX": - x_shift = -shift_amount - - new_p1 = shift_points_xy(start_vertex, x_shift, y_shift) - new_p2 = shift_points_xy(end_vertex, x_shift, y_shift) - plt.plot( - [new_p1[0], new_p2[0]], - [new_p1[1], new_p2[1]], - "k--", - zorder=2, - lw=extra_edge_line_width, - ) - - def add_vertex_labels(v0, v1, v2, RMX): # Labeling the vertices plt.text( @@ -352,12 +261,9 @@ def draw_hexagon_for_ternary_formula( ): R_norm_index = parsed_normalized_formula[0][1] M_norm_index = parsed_normalized_formula[1][1] - v0, v1, v2 = vertices - center_pt = get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, + center_pt = get_point_in_triangle( + vertices, float(R_norm_index), float(M_norm_index), ) @@ -377,9 +283,11 @@ def draw_hexagon_for_ternary_formula( def draw_hexagon_for_binary_formula( vertices, + formulas_no_tag, parsed_normalized_formula, bond_fractions, bnod_fractions_CN, + formula_with_tag, RMX, tag, is_CN_used, @@ -390,14 +298,56 @@ def draw_hexagon_for_binary_formula( B_norm_index = float(parsed_normalized_formula[1][1]) A_label = parsed_normalized_formula[0][0] B_label = parsed_normalized_formula[1][0] - v0, v1, v2 = vertices + + # Check whether the formula exists in unique formulas + is_formula_with_tag_in_main_line = False + if "_" in formula_with_tag: + formula_with_tag_removed = formula_parser.remove_tag_with_underscore( + formula_with_tag + ) + + if formula_with_tag_removed not in formulas_no_tag: + is_formula_with_tag_in_main_line = True + + # THere can be up to 9 lines total. + RM_lt_line_drawn = False + RM_ht_line_drawn = False + RM_others_line_drawn = False + + MX_lt_line_drawn = False + MX_ht_line_drawn = False + MX_others_line_drawn = False + + RX_lt_line_drawn = False + RX_ht_line_drawn = False + RX_others_line_drawn = False + # traingle vertices + + def draw_extra_frame(pair, p1_x, p1_y, p2_x, p2_y): + v0, v1, v2 = vertices + extra_edge_line_width = 0.5 + if pair == "RM": + new_p1 = shift_points_xy(v0, p1_x, p1_y) + new_p2 = shift_points_xy(v1, p2_x, p2_y) + elif pair == "MX": + new_p1 = shift_points_xy(v1, p1_x, p1_y) + new_p2 = shift_points_xy(v2, p2_x, p2_y) + elif pair == "RX": + new_p1 = shift_points_xy(v0, p1_x, p1_y) + new_p2 = shift_points_xy(v2, p2_x, p2_y) + + plt.plot( + [new_p1[0], new_p2[0]], + [new_p1[1], new_p2[1]], + "k--", + zorder=2, + lw=extra_edge_line_width, + ) if A_label == R and B_label == M: # ErCo - center_pt = get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, + center_pt = get_point_in_triangle( + vertices, A_norm_index, B_norm_index, ) @@ -405,76 +355,58 @@ def draw_hexagon_for_binary_formula( center_pt = center_pt elif tag == "lt": center_pt = shift_points_xy(center_pt, 0.0, -0.1) + draw_extra_frame("RM", 0.0, -0.1, 0.0, -0.1) elif tag == "ht": center_pt = shift_points_xy(center_pt, 0.0, -0.2) + draw_extra_frame("RM", 0.0, -0.2, 0.0, -0.2) + elif is_formula_with_tag_in_main_line: + center_pt = center_pt elif tag is not None: center_pt = shift_points_xy(center_pt, 0.0, -0.3) + draw_extra_frame("RM", 0.0, -0.3, 0.0, -0.3) - if is_CN_used: - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bnod_fractions_CN, - ) - else: - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions, - ) - - if A_label == R and B_label == X: - center_pt = get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - A_norm_index, - 0.0, - ) + # CoIn2 + if A_label == M and B_label == X: + center_pt = get_point_in_triangle(vertices, 0, (1 - B_norm_index)) if tag == "hex" or tag == "rt": center_pt = center_pt elif tag == "lt": - center_pt = shift_points_xy(center_pt, -0.1, 0.0) + center_pt = shift_points_xy(center_pt, 0.1, 0.0) + draw_extra_frame("MX", 0.1, 0.0, 0.1, 0.0) elif tag == "ht": - center_pt = shift_points_xy(center_pt, -0.2, 0.0) + center_pt = shift_points_xy(center_pt, 0.2, 0.0) + draw_extra_frame("MX", 0.2, 0.0, 0.2, 0.0) + elif is_formula_with_tag_in_main_line: + center_pt = center_pt elif tag is not None: - center_pt = shift_points_xy(center_pt, -0.3, 0.0) - - if is_CN_used: - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bnod_fractions_CN, - ) - else: - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions, - ) - - if A_label == M and B_label == X: - # CoIn2 - center_pt = get_point_in_triangle_from_ternary_index( - v0, - v1, - v2, - 0, - (1 - B_norm_index), - ) + center_pt = shift_points_xy(center_pt, 0.3, 0.0) + draw_extra_frame("MX", 0.3, 0.0, 0.3, 0.0) + # ErIn + if A_label == R and B_label == X: + center_pt = get_point_in_triangle(vertices, A_norm_index, 0.0) if tag == "hex" or tag == "rt": center_pt = center_pt elif tag == "lt": - center_pt = shift_points_xy(center_pt, 0.1, 0.0) + center_pt = shift_points_xy(center_pt, -0.1, 0.0) + draw_extra_frame("RX", -0.1, 0.0, -0.1, 0.0) elif tag == "ht": - center_pt = shift_points_xy(center_pt, 0.2, 0.0) + center_pt = shift_points_xy(center_pt, -0.2, 0.0) + draw_extra_frame("RX", -0.2, 0.0, -0.2, 0.0) + elif is_formula_with_tag_in_main_line: + center_pt = center_pt elif tag is not None: - center_pt = shift_points_xy(center_pt, 0.3, 0.0) + center_pt = shift_points_xy(center_pt, -0.3, 0.0) + draw_extra_frame("RX", -0.3, 0.0, -0.3, 0.0) - if is_CN_used: - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bnod_fractions_CN, - ) - else: - hexagon.draw_single_hexagon_and_lines_per_center_point( - center_pt, - bond_fractions, - ) + # Plot an invidiaul hexagon on the ternary frame + if is_CN_used: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bnod_fractions_CN, + ) + else: + hexagon.draw_single_hexagon_and_lines_per_center_point( + center_pt, + bond_fractions, + ) return center_pt diff --git a/core/system/ternary_handler.py b/core/system/ternary_handler.py index 87e5a06..7364768 100644 --- a/core/system/ternary_handler.py +++ b/core/system/ternary_handler.py @@ -12,7 +12,8 @@ def draw_ternary_figure( bond_fraction_per_structure_data, bond_pairs_ordered, - unique_formulas, + formulas_no_tag, + formulas_with_tag, RMX, output_dir, is_CN_used, @@ -26,7 +27,10 @@ def draw_ternary_figure( vertices = ternary.generate_traingle_vertex_points() v0, v1, v2 = vertices ternary.draw_ternary_frame(v0, v1, v2) - ternary.draw_extra_frame_for_binary_tags(v0, v1, v2, unique_formulas, RMX) + # For binary - shift center position with tags + # ternary.draw_extra_frame_for_binary_tags( + # v0, v1, v2, formulas_with_tag, RMX + # ) ternary.draw_filled_edges(v0, v1, v2) ternary.draw_triangular_grid( v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 @@ -69,9 +73,11 @@ def draw_ternary_figure( tag = formula_parser.extract_tag(formula) center_pt = ternary.draw_hexagon_for_binary_formula( vertices, + formulas_no_tag, parsed_normalized_formula, bond_fractions, bnod_fractions_CN, + formula, RMX, tag, is_CN_used, diff --git a/core/util/formula_parser.py b/core/util/formula_parser.py index f5e4145..f374b7c 100644 --- a/core/util/formula_parser.py +++ b/core/util/formula_parser.py @@ -151,64 +151,6 @@ def get_AB_from_elements(unique_elements: list[str]): return A_element, B_element -def count_formula_with_tags_in_ternary(formula_tag_tuples, RMX): - """ - Count RM_ht, RM_lt, RX_ht, RX_lt, MX_lt, MX_ht combinations, - and other combinations with unspecified suffixes, - given the definitions of R, M, and X elements. - """ - R, M, X = RMX - counts = { - "RM_ht": 0, - "RM_lt": 0, - "RX_ht": 0, - "RX_lt": 0, - "MX_lt": 0, - "MX_ht": 0, - "RM_others": 0, - "RX_others": 0, - "MX_others": 0, - } - - # Define a helper to extract elements from formula - def extract_elements(formula): - return re.findall(r"[A-Z][a-z]*", formula) - - # Process each formula and suffix - for formula, tag in formula_tag_tuples: - elements = extract_elements(formula) - elements_set = set(elements) - - # Ignore hex, should be plotted on the main line - if tag == "hex" or tag == "rt": - continue - - # Check and increment the appropriate counter - if elements_set == {R, M}: - if tag == "ht": - counts["RM_ht"] += 1 - elif tag == "lt": - counts["RM_lt"] += 1 - else: - counts["RM_others"] += 1 - if elements_set == {R, X}: - if tag == "ht": - counts["RX_ht"] += 1 - elif tag == "lt": - counts["RX_lt"] += 1 - else: - counts["RX_others"] += 1 - if elements_set == {M, X}: - if tag == "ht": - counts["MX_ht"] += 1 - elif tag == "lt": - counts["MX_lt"] += 1 - else: - counts["MX_others"] += 1 - - return counts - - def extract_tag(formula_tag): # Split the string by underscore and return the last element parts = formula_tag.split("_") diff --git a/core/util/string_parser.py b/core/util/string_parser.py index 8455706..64064dc 100755 --- a/core/util/string_parser.py +++ b/core/util/string_parser.py @@ -7,18 +7,3 @@ def remove_string_braket(value_string): if "(" in value_string else float(value_string) ) - - -def parse_formulas_with_underscore(formula_set): - # Filter formulas containing an underscore - filtered_formulas = [formula for formula in formula_set if "_" in formula] - - # Parse the filtered formulas to separate the base formula and the suffix - parsed_formulas = [] - for formula in filtered_formulas: - base, suffix = formula.split( - "_", 1 - ) # Split on the first underscore only - parsed_formulas.append((base, suffix)) - - return parsed_formulas From a15f5e4ce4a6e5a5626a492070c89201e334d21b Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 13:01:39 -0400 Subject: [PATCH 23/35] Refactor composite image --- core/coordination/excel.py | 1 - core/coordination/json.py | 1 - core/run/system_analysis.py | 16 +- core/site/excel.py | 1 - core/site/handler.py | 1 - core/system/binary.py | 10 +- core/system/color_map.py | 10 +- core/system/single.py | 120 +++++-- 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a/core/coordination/excel.py b/core/coordination/excel.py index a95f700..1812820 100644 --- a/core/coordination/excel.py +++ b/core/coordination/excel.py @@ -13,7 +13,6 @@ def save_excel_for_connections(cif_ensemble: CifEnsemble, output_dir): - # Create an Excel writer object writer = pd.ExcelWriter( f"{output_dir}/CN_connections.xlsx", diff --git a/core/coordination/json.py b/core/coordination/json.py index 27da433..9b6dc88 100644 --- a/core/coordination/json.py +++ b/core/coordination/json.py @@ -4,7 +4,6 @@ def save_json_for_connections(cif_ensemble: CifEnsemble, output_dir): - CN_json = {} for cif in cif_ensemble.cifs: connections = cif.CN_connections_by_best_methods diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py index 5da5d73..58d7b79 100644 --- a/core/run/system_analysis.py +++ b/core/run/system_analysis.py @@ -50,7 +50,7 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): Step 1. Read site pair json """ # Read JSON - if there is no file, run Site Analysis (SA) - is_site_analysis_run = False + run_site_analysis = False updated_json_file_path = get_site_json_site_data_path(dir_path) if not os.path.exists(updated_json_file_path): @@ -61,10 +61,10 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): cif_ensemble_with_nested = site_analysis.generate_site_analysis_data( dir_path, add_nested=True ) - is_site_analysis_run = True + run_site_analysis = True # If SA has not been run, ask whether to run based on CN or by choice. - if not is_site_analysis_run: + if not run_site_analysis: if is_CN_used or not use_existing_json: # Compute the shortest distance (heavy computation) cif_ensemble_with_nested = ( @@ -88,6 +88,12 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): ) elements = cif_ensemble_with_nested.unique_elements + + # Check whether there are only 2 or 3 elements. + if len(elements) not in [2, 3]: + print("Only a total of 2 or 3 elements must be found in the folder.") + return + formulas_no_tag = cif_ensemble_with_nested.unique_formulas all_bond_pairs = get_pairs_sorted_by_mendeleev(list(elements)) structures = cif_ensemble_with_nested.unique_structures @@ -126,10 +132,6 @@ def conduct_system_analysis(dir_path, is_CN_used, use_existing_json): is_CN_used, ) - if len(elements) not in [2, 3]: - print("Only a total of 2 or 3 elements must be found in the folder.") - return - is_binary = structure_util.get_is_single_binary(formulas_no_tag) is_binary_mixed = structure_util.get_is_binary_mixed(formulas_no_tag) is_ternary = structure_util.get_is_ternary(formulas_no_tag) diff --git a/core/site/excel.py b/core/site/excel.py index 38e2b40..56d398d 100644 --- a/core/site/excel.py +++ b/core/site/excel.py @@ -14,7 +14,6 @@ def save_excel_json( global_element_pair_dict, dir_path, ): - # Create folder output_dir_path = make_output_folder(dir_path, "output") # Save Excel file (1/2) with site pair diff --git a/core/site/handler.py b/core/site/handler.py index 344c9a9..fe8256e 100644 --- a/core/site/handler.py +++ b/core/site/handler.py @@ -44,7 +44,6 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble: CifEnsemble): # Get site unique label pair data sorted by mendeleev for label_pair, distance in unique_label_pair_distances.items(): - site_element = get_atom_type_from_label(label_pair[0]) other_element = get_atom_type_from_label(label_pair[1]) diff --git a/core/system/binary.py b/core/system/binary.py index 7c58004..2ff5d31 100644 --- a/core/system/binary.py +++ b/core/system/binary.py @@ -6,12 +6,14 @@ def draw_binary_figure(bond_fractions_data, output_dir, is_CN_used): - # In the case of 3 bond fractions (2 elements) for _, data in bond_fractions_data.items(): - bond_fractions, bnod_fractions_CN, _, formulas = ( - parse_bond_fractions_formulas(data) - ) + ( + bond_fractions, + bnod_fractions_CN, + _, + formulas, + ) = parse_bond_fractions_formulas(data) if is_CN_used: draw_horizontal_lines_with_multiple_marks( formulas[0], diff --git a/core/system/color_map.py b/core/system/color_map.py index 0b614ec..d76b64b 100644 --- a/core/system/color_map.py +++ b/core/system/color_map.py @@ -44,7 +44,6 @@ def save_color_map( is_CN_used, is_colors_combined, ): - R, M, X = RMX # Plot the overlayed ternary diagrams fig, ax = plt.subplots() @@ -80,9 +79,12 @@ def save_color_map( # Get all unique formulas for _, data in bond_fraction_per_structure_data.items(): - bond_fractions, bond_fractions_CN, bond_pairs, formulas = ( - parse_bond_fractions_formulas(data) - ) + ( + bond_fractions, + bond_fractions_CN, + bond_pairs, + formulas, + ) = parse_bond_fractions_formulas(data) formula = formulas[0] diff --git a/core/system/single.py b/core/system/single.py index d724d2c..f8b38df 100644 --- a/core/system/single.py +++ b/core/system/single.py @@ -21,7 +21,6 @@ def draw_hexagon_for_individual_figure( individuals_dir = os.path.join(output_dir, "individuals") os.makedirs(individuals_dir, exist_ok=True) - hexagon_image_files = [] center_pt = (0, 0) # Individual hexagon (modified) @@ -38,21 +37,30 @@ def draw_hexagon_for_individual_figure( formula_font_size = 15 formula_offset = -2.5 - formulas_no_tag_for_hexagon = [] + formulas_no_tag_for_hexagon_binary = [] + formulas_no_tag_for_hexagon_ternary = [] + hexagon_image_files_binary = [] + hexagon_image_files_ternary = [] + contain_binary = False + contain_ternary = False for structure, data in bond_fractions_data.items(): - bond_fractions, bnod_fractions_CN, bond_pairs, formulas = ( - parse_bond_fractions_formulas(data) - ) + ( + bond_fractions, + bnod_fractions_CN, + bond_pairs, + formulas, + ) = parse_bond_fractions_formulas(data) structure = formula_parser.get_subscripted_string(structure) + elements_parsed_from_formula = formula_parser.get_unique_elements( + formulas[0] + ) formula = formula_parser.get_subscripted_string(formulas[0]) - fig, ax = plt.subplots(figsize=(3, 3.5), dpi=300) plt.subplots_adjust(top=1.1) if is_CN_used: - hexagon.draw_single_hexagon_and_lines_per_center_point( center_pt, bnod_fractions_CN, @@ -117,43 +125,86 @@ def draw_hexagon_for_individual_figure( ax.set_aspect("equal", adjustable="box") ax.axis("off") + is_binary_file = len(elements_parsed_from_formula) == 2 + formula_no_tag = formula_parser.remove_tag_with_underscore(formulas[0]) + # Saving each hexagon to a file - hexagon_filename = f"{formulas[0]}.png" + if is_binary_file: + hexagon_filename = f"bi_{formulas[0]}.png" + else: + hexagon_filename = f"ter_{formulas[0]}.png" + hexagon_filepath = os.path.join(individuals_dir, hexagon_filename) fig.savefig(hexagon_filepath, dpi=300) plt.close(fig) - hexagon_image_files.append(hexagon_filepath) + + if is_binary_file: + hexagon_image_files_binary.append(hexagon_filepath) + formulas_no_tag_for_hexagon_binary.append(formula_no_tag) + contain_binary = True + else: + hexagon_image_files_ternary.append(hexagon_filepath) + formulas_no_tag_for_hexagon_ternary.append(formula_no_tag) + contain_ternary = True # Add the formula used, without thet ag - formula_no_tag = formula_parser.remove_tag_with_underscore(formulas[0]) - formulas_no_tag_for_hexagon.append(formula_no_tag) + # formulas_no_tag_for_hexagon.append(formula_no_tag) """ Save composite figures files - We need to order the hexagons by normalized fraction of X, M, etc. """ - parsed_norm_formulas = [ + + parsed_norm_formulas_binary = [ formula_parser.get_parsed_norm_formula(formula) - for formula in formulas_no_tag_for_hexagon + for formula in formulas_no_tag_for_hexagon_binary ] + parsed_norm_formulas_ternary = [ + formula_parser.get_parsed_norm_formula(formula) + for formula in formulas_no_tag_for_hexagon_ternary + ] + # Case 1. Only contain binary files + if contain_binary and not contain_ternary: + A, B = formula_parser.get_AB_from_elements(elements) + sorted_indices_binary = get_sorted_indices_by_binary_elements( + parsed_norm_formulas_binary, B, A + ) + sorted_files_binary = [ + hexagon_image_files_binary[i] for i in sorted_indices_binary + ] + save_single_composite_figures( + sorted_files_binary, True, is_CN_used, output_dir + ) - if len(elements) == 3: + # Case 2. Contain only ternary files + if contain_ternary: R, M, X = formula_parser.get_RMX_from_elements(elements) - sorted_indices = get_sorted_indices_by_ternary_elements( - parsed_norm_formulas, X, M, R + sorted_indices_ternary = get_sorted_indices_by_ternary_elements( + parsed_norm_formulas_ternary, X, M, R ) - # Generate ordered bond pairs for 2 unique elements - if len(elements) == 2: - A, B = formula_parser.get_AB_from_elements(elements) - sorted_indices = get_sorted_indices_by_binary_elements( - parsed_norm_formulas, B, A + sorted_files_ternary = [ + hexagon_image_files_ternary[i] for i in sorted_indices_ternary + ] + save_single_composite_figures( + sorted_files_ternary, False, is_CN_used, output_dir ) + # Case 3. Contain both binary and ternary files + if contain_binary: + sorted_indices_binary = get_sorted_indices_by_binary_elements( + parsed_norm_formulas_binary, X, M + ) + sorted_files_binary = [ + hexagon_image_files_binary[i] for i in sorted_indices_binary + ] + save_single_composite_figures( + sorted_files_binary, True, is_CN_used, output_dir + ) - # Sort hexagon image files according to the sorted indices - sorted_hexagon_image_files = [ - hexagon_image_files[i] for i in sorted_indices - ] + +def save_single_composite_figures( + sorted_hexagon_image_files, is_binary, is_CN_used, output_dir +): # Constants for the layout max_images_per_figure = 12 @@ -164,8 +215,7 @@ def draw_hexagon_for_individual_figure( num_figures = int( np.ceil(len(sorted_hexagon_image_files) / max_images_per_figure) ) - - # Loop through each figure to be created + # # Loop through each figure to be created for fig_idx in range(num_figures): # Calculate the range of images for this figure start_idx = fig_idx * max_images_per_figure @@ -204,13 +254,21 @@ def draw_hexagon_for_individual_figure( ) # Save this figure - if is_CN_used: + if is_binary and is_CN_used: composite_filepath = os.path.join( - output_dir, f"composite_{fig_idx+1}_CN.png" + output_dir, f"composite_binary_{fig_idx+1}_CN.png" ) - else: + elif is_binary and not is_CN_used: + composite_filepath = os.path.join( + output_dir, f"composite_binary_{fig_idx+1}.png" + ) + elif not is_binary and is_CN_used: + composite_filepath = os.path.join( + output_dir, f"composite_ternary_{fig_idx+1}_CN.png" + ) + elif not is_binary and not is_CN_used: composite_filepath = os.path.join( - output_dir, f"composite_{fig_idx+1}.png" + output_dir, f"composite_ternary_{fig_idx+1}.png" ) fig.savefig(composite_filepath, dpi=300) plt.close(fig) diff --git a/core/system/ternary.py b/core/system/ternary.py index 938bf92..7fb249e 100644 --- a/core/system/ternary.py +++ b/core/system/ternary.py @@ -309,20 +309,6 @@ def draw_hexagon_for_binary_formula( if formula_with_tag_removed not in formulas_no_tag: is_formula_with_tag_in_main_line = True - # THere can be up to 9 lines total. - RM_lt_line_drawn = False - RM_ht_line_drawn = False - RM_others_line_drawn = False - - MX_lt_line_drawn = False - MX_ht_line_drawn = False - MX_others_line_drawn = False - - RX_lt_line_drawn = False - RX_ht_line_drawn = False - RX_others_line_drawn = False - # traingle vertices - def draw_extra_frame(pair, p1_x, p1_y, p2_x, p2_y): v0, v1, v2 = vertices extra_edge_line_width = 0.5 diff --git a/core/system/ternary_handler.py b/core/system/ternary_handler.py index 7364768..f571213 100644 --- a/core/system/ternary_handler.py +++ b/core/system/ternary_handler.py @@ -18,7 +18,6 @@ def draw_ternary_figure( output_dir, is_CN_used, ): - # Grid grid_alpha = 0.2 grid_line_width = 0.5 @@ -27,10 +26,6 @@ def draw_ternary_figure( vertices = ternary.generate_traingle_vertex_points() v0, v1, v2 = vertices ternary.draw_ternary_frame(v0, v1, v2) - # For binary - shift center position with tags - # ternary.draw_extra_frame_for_binary_tags( - # v0, v1, v2, formulas_with_tag, RMX - # ) ternary.draw_filled_edges(v0, v1, v2) ternary.draw_triangular_grid( v0, v1, v2, grid_alpha, grid_line_width, n_lines=10 @@ -49,9 +44,12 @@ def draw_ternary_figure( # Get all unique formulas for _, data in bond_fraction_per_structure_data.items(): - bond_fractions, bnod_fractions_CN, _, formulas = ( - parse_bond_fractions_formulas(data) - ) + ( + bond_fractions, + bnod_fractions_CN, + _, + formulas, + ) = parse_bond_fractions_formulas(data) formula = formulas[0] parsed_normalized_formula = formula_parser.get_parsed_norm_formula( formula diff --git a/core/util/prompt.py b/core/util/prompt.py index 42142a7..2efc127 100644 --- a/core/util/prompt.py +++ b/core/util/prompt.py @@ -35,7 +35,6 @@ def get_folder_indices(dir_names_with_cif): def get_user_input_folder_processing(dir_names, file_type): - click.echo(f"\nFolders with {file_type} files:") for i, dir_name in enumerate(dir_names, start=1): diff --git a/tests/core/system/test_system.py b/tests/core/system/test_system.py index 91b15f8..d80c77e 100644 --- a/tests/core/system/test_system.py +++ b/tests/core/system/test_system.py @@ -1,13 +1,14 @@ +import os import pytest from cifkit import CifEnsemble from core.run.system_analysis import conduct_system_analysis - +from cifkit.utils.folder import check_file_exists +import shutil # @pytest.mark.now # def test_conduct_system_analysis_binary(): # dir_path = "tests/data/system/20240611_binary_2_unique_elements" # conduct_system_analysis(dir_path) -# assert False # @pytest.mark.now @@ -26,7 +27,6 @@ # def test_conduct_system_analysis_ternary_binary_combined(): # dir_path = "tests/data/system/20240611_ternary_binary_combined" # conduct_system_analysis(dir_path) -# assert False # @pytest.mark.now @@ -38,8 +38,21 @@ @pytest.mark.now def test_conduct_system_analysis_ternary_binary_combined_big(): - dir_path = "20240531_ErCoIn_ternary_binary_backup" + base_dir = "tests/data/system/20240531_ErCoIn_ternary_binary" + output_dir = os.path.join(base_dir, "output", "system_analysis") is_CN_used = False use_existing_json = True - conduct_system_analysis(dir_path, is_CN_used, use_existing_json) - assert False + conduct_system_analysis(base_dir, is_CN_used, use_existing_json) + + required_files = [ + "color_map_overall.png", + "ternary.png", + "composite_ternary_1.png", + "composite_binary_2.png", + ] + + for file_name in required_files: + file_path = os.path.join(output_dir, file_name) + assert check_file_exists(file_path) + + shutil.rmtree(os.path.join(base_dir, "output")) diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1000761.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1000761.cif deleted file mode 100644 index 98d4c13..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1000761.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er3Co2In4 # 1000761 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1000761 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1000761 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co~2~ In~4~' -_chemical_formula_sum 'Co2 Er3 In4' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 -_chemical_formula_weight 1078.9 - -# Bibliographic data - -_publ_section_title -; -Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds -; -_journal_coden_ASTM DANND6 -_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' -_journal_year 1989 -_journal_volume ? -_journal_issue 2 -_journal_page_first 37 -_journal_page_last 39 -_journal_language Ukrainian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.85 -_cell_length_b 7.85 -_cell_length_c 3.583 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 191.2 -_cell_formula_units_Z 1 -_space_group_IT_number 174 -_space_group_name_H-M_alt 'P -6' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-y, x-y, -z' - 5 '-y, x-y, z' - 6 'x, y, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 3 k 0.2949 0.2517 0.5 1 - In1 In 3 j 0.0744 0.4094 0 1 - In2 In 1 e 0.666667 0.333333 0 1 - Co1 Co 1 d 0.333333 0.666667 0.5 1 - Co2 Co 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.37 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1000761 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1007785.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1007785.cif deleted file mode 100644 index 9f240ef..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1007785.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1007785 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1007785 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1007785 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Representatives of the Th~2~Ni~17~ and Th~2~Zn~17~ structure types in the (Y,Tb-Lu)-Co-Ga systems -; -_journal_coden_ASTM ICCIC8 -_journal_name_full -'Abstr. 8th Int. Conf. Crystal Chem. Intermet. Compd.' -_journal_year 2002 -_journal_volume ? -_journal_page_first 78 -_journal_page_last ? -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.319 -_cell_length_b 8.319 -_cell_length_c 8.136 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.6 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1007785 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1009466.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1009466.cif deleted file mode 100644 index 32e053e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1009466.cif +++ /dev/null @@ -1,159 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 1009466 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1009466 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1009466 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -; -Sections of ternary diagrams rare earths-indium-tin of R(In~1-x~Sn~x~)~3~ composition -; -_journal_coden_ASTM JTHEA9 -_journal_name_full 'J. Therm. Anal.' -_journal_year 1988 -_journal_volume 34 -_journal_page_first 519 -_journal_page_last 522 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.565 -_cell_length_b 4.565 -_cell_length_c 4.565 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.1 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1009466 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1014403.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1014403.cif deleted file mode 100644 index a844112..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1014403.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1014403 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1014403 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1014403 -_database_code_PDF 04-013-0066 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Co magnetism and the order of the magnetic transition in Er~1-x~Gd~x~Co~2~ Laves phases -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2006 -_journal_volume 99 -_journal_page_first 1 -_journal_page_last 3 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1014403 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1023040.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1023040.cif deleted file mode 100644 index c0d6d25..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1023040.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1023040 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1023040 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1023040 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Effect of transition element substitution on the amorphization temperature in the ErCo~2~ C15 Laves compound -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1994 -_journal_volume 209 -_journal_page_first L5 -_journal_page_last L8 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.154 -_cell_length_b 7.154 -_cell_length_c 7.154 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1023040 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1122706.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1122706.cif deleted file mode 100644 index 9ba1080..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1122706.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 1122706 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1122706 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1122706 -_database_code_PDF 04-013-0698 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Directional metal-hydrogen bonding in interstitial hydrides. III. Structural study of ErCo~3~D~x~ (0 <= x <= 4.3) -; -_journal_coden_ASTM JSSCBI -_journal_name_full 'J. Solid State Chem.' -_journal_year 2006 -_journal_volume 179 -_journal_page_first 1041 -_journal_page_last 1052 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.9781 -_cell_length_b 4.9781 -_cell_length_c 24.2459 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.4 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co3 Co 18 h 0.503 0.497 0.08106 1 - Er2 Er 6 c 0 0 0.14016 1 - Co2 Co 6 c 0 0 0.3334 1 - Co1 Co 3 b 0 0 0.5 1 - Er1 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Co Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.027 -_pd_proc_ls_proof_wR_factor 0.035 -_refine_ls_R_I_factor 0.049 - -# End of data set 1122706 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1140826.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1140826.cif deleted file mode 100644 index ab92b15..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1140826.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er8CoIn3 # 1140826 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1140826 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1140826 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~8~ Co In~3~' -_chemical_formula_sum 'Co Er8 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 -_chemical_formula_weight 1741.5 - -# Bibliographic data - -_publ_section_title -'The crystal structure of new ternary rare-earth rich indides RE~8~CoIn~3~' -_journal_coden_ASTM ICCI12 -_journal_name_full -'Abstr. 12th Int. Conf. Crystal Chem. Intermet. Compd.' -_journal_year 2013 -_journal_volume ? -_journal_page_first 114 -_journal_page_last ? -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 10.2374 -_cell_length_b 10.2374 -_cell_length_c 6.8759 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 624.1 -_cell_formula_units_Z 2 -_space_group_IT_number 186 -_space_group_name_H-M_alt 'P 63 m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, 1/2+z' - 5 '-x, -y, 1/2+z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, 1/2+z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, 1/2+z' - 12 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 6 c 0.1639 0.8361 0.245 1 - Er1 Er 6 c 0.465 0.535 0.002 1 - Er2 Er 6 c 0.8294 0.1706 0.215 1 - Er3 Er 2 b 0.333333 0.666667 0.379 1 - Co1 Co 2 b 0.333333 0.666667 0.778 1 - Er4 Er 2 a 0 0 0.0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1140826 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142399.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142399.cif deleted file mode 100644 index 56df5bd..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142399.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1142399 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1142399 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1142399 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2015 -_journal_volume 632 -_journal_page_first 30 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1561 -_cell_length_b 7.1561 -_cell_length_c 7.1561 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type PANalytical -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0251 -_pd_proc_ls_proof_wR_factor 0.0319 -_refine_ls_R_I_factor ? - -# End of data set 1142399 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142400.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142400.cif deleted file mode 100644 index baa9f31..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1142400.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1142400 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1142400 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1142400 -_database_code_PDF 04-021-0182 - -# Entry summary - -_chemical_formula_structural 'Er~0.97~ Co~2~' -_chemical_formula_sum 'Co2 Er0.95' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 280.1 - -# Bibliographic data - -_publ_section_title -; -Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2015 -_journal_volume 632 -_journal_page_first 30 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1473 -_cell_length_b 7.1473 -_cell_length_c 7.1473 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 0.951 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.19 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type PANalytical -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0148 -_pd_proc_ls_proof_wR_factor 0.0193 -_refine_ls_R_I_factor ? - -# End of data set 1142400 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1144392.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1144392.cif deleted file mode 100644 index 1382ecd..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1144392.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1144392 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1144392 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1144392 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -X-ray magnetic circular dichroism study of the decoupling of the magnetic ordering of the Er and Co sublattices in Er~1-x~Y~x~Co~2~ systems -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2007 -_journal_volume 75 -_journal_page_first 1 -_journal_page_last 11 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1144392 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1147836.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1147836.cif deleted file mode 100644 index 046d7a7..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1147836.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 1147836 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1147836 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1147836 -_database_code_PDF 04-025-2813 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.72~' -_chemical_formula_sum 'Co4.72 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1281.7 - -# Bibliographic data - -_publ_section_title -; -Tb~3~Pd~2~, Er~3~Pd~2~ and Er~6~Co~5-x~: Structural variations and bonding in rare-earth-richer binary intermetallics -; -_journal_coden_ASTM ACSCGG -_journal_name_full 'Acta Crystallogr. C' -_journal_year 2018 -_journal_volume 74 -_journal_page_first 991 -_journal_page_last 996 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.3625 -_cell_length_b 11.3625 -_cell_length_c 3.974 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 444.3 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co4 Co 6 h 0.15906 0.4416 0.25 1 - Er2 Er 6 h 0.24691 0.22593 0.25 1 - Er1 Er 6 h 0.51457 0.13454 0.25 1 - Co3 Co 2 c 0.333333 0.666667 0.25 1 - Co5 Co 2 b 0 0 0 0.72 - - -_exptl_crystal_colour 'gray dark' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.58 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used 8766 -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 8766 -_diffrn_reflns_theta_min 2.07 -_diffrn_reflns_theta_max 29.61 -_exptl_absorpt_coefficient_mu 64.433 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'direct methods, Fourier synthesis' -_refine_ls_number_parameters 25 -_refine_ls_number_reflns 434 -_refine_ls_R_factor_gt 0.0355 -_refine_ls_wR_factor_gt 0.0813 - -# End of data set 1147836 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152569.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152569.cif deleted file mode 100644 index f61179c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152569.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 rt # 1152569 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1152569 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1152569 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 - -# Bibliographic data - -_publ_section_title -; -Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ -; -_journal_coden_ASTM ZKCMAJ -_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' -_journal_year 2022 -_journal_volume 237 -_journal_page_first 239 -_journal_page_last 248 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.2995 -_cell_length_b 9.4049 -_cell_length_c 17.858 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 890.1 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.49686 1 - In1 In 16 f 0.125 0.46466 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.61 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADIVARI' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 1765 -_diffrn_reflns_theta_min 4.56 -_diffrn_reflns_theta_max 33.69 -_exptl_absorpt_coefficient_mu 27.4 -_exptl_absorpt_correction_type analytical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 17 -_refine_ls_number_reflns 300 -_refine_ls_R_factor_gt 0.0226 -_refine_ls_wR_factor_gt 0.0555 - -# End of data set 1152569 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152570.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152570.cif deleted file mode 100644 index eb5e07d..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1152570.cif +++ /dev/null @@ -1,124 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 lt # 1152570 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1152570 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1152570 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CoIn~2~,mS24,15 -_chemical_formula_weight 288.6 - -# Bibliographic data - -_publ_section_title -; -Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ -; -_journal_coden_ASTM ZKCMAJ -_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' -_journal_year 2022 -_journal_volume 237 -_journal_page_first 239 -_journal_page_last 248 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.337 -_cell_length_b 5.2691 -_cell_length_c 10.0074 -_cell_angle_alpha 90 -_cell_angle_beta 117.803 -_cell_angle_gamma 90 -_cell_volume 435.5 -_cell_formula_units_Z 8 -_space_group_IT_number 15 -_space_group_name_H-M_alt 'C 1 2/c 1' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, y, 1/2-z' - 4 'x, -y, 1/2+z' - 5 '1/2+x, 1/2+y, z' - 6 '1/2-x, 1/2-y, -z' - 7 '1/2-x, 1/2+y, 1/2-z' - 8 '1/2+x, 1/2-y, 1/2+z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 f 0.08489 0.1331 0.42616 1 - Co Co 8 f 0.13525 0.36633 0.00649 1 - In1 In 8 f 0.34198 0.11943 0.25431 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.80 -_cell_measurement_temperature 90 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 90 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADIVARI' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 7500 -_diffrn_reflns_theta_min 4.59 -_diffrn_reflns_theta_max 33.34 -_exptl_absorpt_coefficient_mu 28.1 -_exptl_absorpt_correction_type analytical -_computing_structure_solution 'charge flipping, Fourier synthesis' -_refine_ls_number_parameters 30 -_refine_ls_number_reflns 738 -_refine_ls_R_factor_gt 0.0162 -_refine_ls_wR_factor_gt 0.0362 - -# End of data set 1152570 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216492.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216492.cif deleted file mode 100644 index 64c5c32..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216492.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1216492 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1216492 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1216492 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2007 -_journal_volume 442 -_journal_page_first 17 -_journal_page_last 21 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.322 -_cell_length_b 8.322 -_cell_length_c 8.124 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.3 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1216492 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216494.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216494.cif deleted file mode 100644 index 11b992f..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1216494.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1216494 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1216494 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1216494 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2007 -_journal_volume 442 -_journal_page_first 17 -_journal_page_last 21 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1559 -_cell_length_b 7.1559 -_cell_length_c 7.1559 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.4 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1216494 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1228559.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1228559.cif deleted file mode 100644 index 6277bc7..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1228559.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1228559 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1228559 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1228559 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Low-temperature transport and crystallographic studies of Er(Co~1-x~Si~x~)~2~ and Er(Co~1-x~Ge~x~)~2~ -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2002 -_journal_volume 345 -_journal_page_first 54 -_journal_page_last 58 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.153 -_cell_length_b 7.153 -_cell_length_c 7.153 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1228559 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1229705.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1229705.cif deleted file mode 100644 index c2d20e2..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1229705.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er11Co4In9 # 1229705 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1229705 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1229705 -_database_code_PDF 04-019-1655 - -# Entry summary - -_chemical_formula_structural 'Er~11~ Co~4~ In~9~' -_chemical_formula_sum 'Co4 Er11 In9' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 -_chemical_formula_weight 3109.0 - -# Bibliographic data - -_publ_section_title -; -R~11~Co~4~In~9~ (R= Gd, Tb, Dy, Ho, Er) - The first representatives of Nd~11~Pd~4~In~9~ structure type in R-Co-In systems -; -_journal_coden_ASTM VLDUAB -_journal_name_full -'Visn. Lviv. Derzh. Univ., Ser. Khim.' -_journal_year 2012 -_journal_volume 53 -_journal_page_first 127 -_journal_page_last 132 -_journal_language Ukrainian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 14.257 -_cell_length_b 21.4 -_cell_length_c 3.568 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1088.6 -_cell_formula_units_Z 2 -_space_group_IT_number 65 -_space_group_name_H-M_alt 'C m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, z' - 10 '1/2-x, 1/2-y, -z' - 11 '1/2-x, 1/2-y, z' - 12 '1/2-x, 1/2+y, -z' - 13 '1/2-x, 1/2+y, z' - 14 '1/2+x, 1/2-y, -z' - 15 '1/2+x, 1/2-y, z' - 16 '1/2+x, 1/2+y, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 q 0.10262 0.26486 0.5 1 - In2 In 8 q 0.14713 0.07025 0.5 1 - Co1 Co 8 q 0.34731 0.1012 0.5 1 - Er1 Er 8 p 0.2405 0.17214 0 1 - Er2 Er 4 i 0 0.16091 0 1 - Er3 Er 4 i 0 0.37218 0 1 - Er4 Er 4 g 0.30755 0 0 1 - In3 In 2 c 0.5 0 0.5 1 - Er5 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1229705 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1233938.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1233938.cif deleted file mode 100644 index 99b8650..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1233938.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er10Co9In20 # 1233938 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1233938 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1233938 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~10~ Co~9~ In~20~' -_chemical_formula_sum 'Co9 Er10 In20' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 -_chemical_formula_weight 4499.4 - -# Bibliographic data - -_publ_section_title -'Crystal structures of the R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' -_journal_coden_ASTM ICCIC6 -_journal_name_full -'Abstr. 6th Int. Conf. Crystal Chem. Intermet. Compd.' -_journal_year 1995 -_journal_volume ? -_journal_page_first 72 -_journal_page_last ? -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 13.232 -_cell_length_b 13.232 -_cell_length_c 9.113 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1595.6 -_cell_formula_units_Z 2 -_space_group_IT_number 129 -_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, z' - 7 '1/2-y, x, z' - 8 '-y, -x, -z' - 9 '-y, 1/2+x, -z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, -z' - 14 '1/2+y, 1/2+x, -z' - 15 'y, 1/2-x, z' - 16 'y, x, z' -loop_ - _atom_type_symbol - Er - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er4 Er 8 j 0.0462 0.0462 0.2335 1 - Co3 Co 8 j 0.0948 0.0948 0.6004 1 - In5 In 8 j 0.6178 0.6178 0.0899 1 - Co2 Co 8 i 0.25 0.0273 0.0895 1 - In3 In 8 i 0.25 0.0831 0.4062 1 - Er3 Er 8 i 0.25 0.5276 0.733 1 - In4 In 8 i 0.25 0.6346 0.2655 1 - In1 In 8 h 0.403 0.597 0.5 1 - In2 In 8 g 0.3793 0.6207 0 1 - Er1 Er 2 c 0.25 0.25 0.1401 1 - Er2 Er 2 c 0.25 0.25 0.6688 1 - Co1 Co 2 b 0.75 0.25 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type DRON-4.07 -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor 0.0296 - -# End of data set 1233938 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234747.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234747.cif deleted file mode 100644 index ff0fdb3..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234747.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er8CoIn3 # 1234747 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1234747 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1234747 -_database_code_PDF 04-022-0674 - -# Entry summary - -_chemical_formula_structural 'Er~8~ Co In~3~' -_chemical_formula_sum 'Co Er8 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 -_chemical_formula_weight 1741.5 - -# Bibliographic data - -_publ_section_title -; -Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound -; -_journal_coden_ASTM CEJCAZ -_journal_name_full 'Cent. Eur. J. Chem.' -_journal_year 2013 -_journal_volume 11 -_journal_page_first 604 -_journal_page_last 609 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 10.2374 -_cell_length_b 10.2374 -_cell_length_c 6.8759 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 624.08 -_cell_formula_units_Z 2 -_space_group_IT_number 186 -_space_group_name_H-M_alt 'P 63 m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, 1/2+z' - 5 '-x, -y, 1/2+z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, 1/2+z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, 1/2+z' - 12 'y, x, 1/2+z' -loop_ - _atom_type_symbol - In - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 6 c 0.1637 0.8363 0.258 1 - Er1 Er 6 c 0.4676 0.5324 0.016 1 - Er2 Er 6 c 0.8233 0.1767 0.222 1 - Er3 Er 2 b 0.333333 0.666667 0.398 1 - Co Co 2 b 0.333333 0.666667 0.796 1 - Er4 Er 2 a 0 0 0.0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADI P' -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 5 -_diffrn_reflns_theta_max 55 -_pd_proc_2theta_range_min 10 -_pd_proc_2theta_range_max 110 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0434 -_pd_proc_ls_proof_wR_factor 0.0489 -_refine_ls_R_I_factor 0.0292 - -# End of data set 1234747 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234748.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234748.cif deleted file mode 100644 index a882038..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234748.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 1234748 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1234748 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1234748 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound -; -_journal_coden_ASTM CEJCAZ -_journal_name_full 'Cent. Eur. J. Chem.' -_journal_year 2013 -_journal_volume 11 -_journal_page_first 604 -_journal_page_last 609 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.99 -_cell_length_b 4.99 -_cell_length_c 24.28 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 523.6 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.82 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1234748 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234749.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234749.cif deleted file mode 100644 index 05b4b2b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1234749.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCo2.68In0.32 # 1234749 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1234749 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1234749 -_database_code_PDF 04-020-2183 - -# Entry summary - -_chemical_formula_structural 'Er Co~2.68~ In~0.32~' -_chemical_formula_sum 'Co2.68 Er In0.32' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 361.9 - -# Bibliographic data - -_publ_section_title -; -Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound -; -_journal_coden_ASTM CEJCAZ -_journal_name_full 'Cent. Eur. J. Chem.' -_journal_year 2013 -_journal_volume 11 -_journal_page_first 604 -_journal_page_last 609 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.97 -_cell_length_b 4.97 -_cell_length_c 24.17 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Co1A Co 18 h 0.5002 0.4998 0.0829 0.893 -In1B In 18 h 0.5002 0.4998 0.0829 0.107 -Er1 Er 6 c 0 0 0.1414 1 -Co2A Co 6 c 0 0 0.3336 0.893 -In2B In 6 c 0 0 0.3336 0.107 -Co3A Co 3 b 0 0 0.5 0.893 -In3B In 3 b 0 0 0.5 0.107 -Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.46 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1234749 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1241939.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1241939.cif deleted file mode 100644 index a1947e4..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1241939.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1241939 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1241939 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1241939 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Hydrogen sorption properties of some RM~2-x~M~x~' and RM~2-x~Al~x~ (R= Y, Gd, Tb, Er, Ho; M= Mn, Fe, Co, Ni) Laves phase ternary compounds -; -_journal_coden_ASTM CCACAA -_journal_name_full 'Croat. Chem. Acta' -_journal_year 2009 -_journal_volume 82 -_journal_page_first 469 -_journal_page_last 476 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1559 -_cell_length_b 7.1559 -_cell_length_c 7.1559 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.4 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1241939 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1300872.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1300872.cif deleted file mode 100644 index 9f92ece..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1300872.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1300872 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1300872 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1300872 -_database_code_PDF 04-007-3555 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1998 -_journal_volume 624 -_journal_page_first 244 -_journal_page_last 250 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8282 -_cell_length_b 6.8282 -_cell_length_c 7.0908 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.6 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.34548 0.34548 0.25519 1 - Co Co 4 f 0.15002 0.15002 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray faint' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Enraf-Nonius CAD4' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3500 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 25.29 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 16 -_refine_ls_number_reflns 397 -_refine_ls_R_factor_gt 0.0422 -_refine_ls_wR_factor_gt 0.0407 - -# End of data set 1300872 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350124.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350124.cif deleted file mode 100644 index 2e5d663..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350124.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350124 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350124 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350124 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co1.97 Er0.99' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.159 -_cell_length_b 7.159 -_cell_length_c 7.159 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.9 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.986 - Er Er 8 b 0.375 0.375 0.375 0.986 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350124 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350125.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350125.cif deleted file mode 100644 index 93babe3..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350125.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350125 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350125 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350125 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.96~ Co~2~' -_chemical_formula_sum 'Co1.97 Er0.96' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 278.4 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.155 -_cell_length_b 7.155 -_cell_length_c 7.155 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.987 - Er Er 8 b 0.375 0.375 0.375 0.957 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350125 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350126.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350126.cif deleted file mode 100644 index bd907c9..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350126.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350126 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350126 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350126 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.94~ Co~2~' -_chemical_formula_sum 'Co1.98 Er0.94' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 275.1 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.154 -_cell_length_b 7.154 -_cell_length_c 7.154 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.988 - Er Er 8 b 0.375 0.375 0.375 0.936 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.98 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350126 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350127.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350127.cif deleted file mode 100644 index c0fa4bb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350127.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350127 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350127 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350127 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.92~ Co~2~' -_chemical_formula_sum 'Co1.99 Er0.90' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 271.7 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.155 -_cell_length_b 7.155 -_cell_length_c 7.155 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.993 - Er Er 8 b 0.375 0.375 0.375 0.904 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.86 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350127 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350128.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350128.cif deleted file mode 100644 index 8c85345..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1350128.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350128 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350128 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350128 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.85~ Co~2~' -_chemical_formula_sum 'Co1.73 Er0.83' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 260.0 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.865 - Er Er 8 b 0.375 0.375 0.375 0.832 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.45 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350128 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1410412.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1410412.cif deleted file mode 100644 index 3a7658a..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1410412.cif +++ /dev/null @@ -1,132 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1410412 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1410412 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1410412 -_database_code_PDF 04-010-4722 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -; -Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ -; -_journal_coden_ASTM JSSCBI -_journal_name_full 'J. Solid State Chem.' -_journal_year 2002 -_journal_volume 165 -_journal_page_first 100 -_journal_page_last 110 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8343 -_cell_length_b 6.8343 -_cell_length_c 7.0922 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 331.3 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.3454 0.3454 0.2551 1 - Co Co 4 f 0.15 0.15 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Siemens SMART' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3109 -_diffrn_reflns_theta_min 4.15 -_diffrn_reflns_theta_max 31.5 -_exptl_absorpt_coefficient_mu 25.237 -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'direct methods, Fourier synthesis' -_refine_ls_number_parameters ? -_refine_ls_number_reflns 275 -_refine_ls_R_factor_gt 0.0287 -_refine_ls_wR_factor_gt 0.0605 - -# End of data set 1410412 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1421162.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1421162.cif deleted file mode 100644 index 66de110..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1421162.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 1421162 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1421162 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1421162 -_database_code_PDF 04-013-4430 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 -_chemical_melting_point 1636 - -# Bibliographic data - -_publ_section_title -'Single Crystal Structure Investigation of Some Phases in Er-Co-Si System' -_journal_coden_ASTM VLDUAB -_journal_name_full -'Visn. Lviv. Derzh. Univ., Ser. Khim.' -_journal_year 2006 -_journal_volume 47 -_journal_page_first 41 -_journal_page_last 46 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.97 -_cell_length_b 4.97 -_cell_length_c 35.91 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 768.2 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5006 0.4994 0.1096 1 - Co2 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.0519 1 - Er2 Er 6 c 0 0 0.1486 1 - Co3 Co 6 c 0 0 0.2782 1 - Co4 Co 6 c 0 0 0.3882 1 - Co5 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour 'gray dark' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.69 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 4.77 -_diffrn_reflns_theta_max 25.12 -_exptl_absorpt_coefficient_mu 54.261 -_exptl_absorpt_correction_type 'analytical and empirical' -_computing_structure_solution 'direct methods' -_refine_ls_number_parameters 25 -_refine_ls_number_reflns 203 -_refine_ls_R_factor_gt 0.0483 -_refine_ls_wR_factor_gt 0.1219 - -# End of data set 1421162 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1531509.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1531509.cif deleted file mode 100644 index 6be37c6..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1531509.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1531509 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1531509 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1531509 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic and magnetoelastic anomalies of an Er~2~Co~17~ single crystal in high magnetic fields -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2011 -_journal_volume 83 -_journal_page_first 1 -_journal_page_last 9 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.32 -_cell_length_b 8.32 -_cell_length_c 8.121 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.12 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1531509 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1538436.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1538436.cif deleted file mode 100644 index 5727361..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1538436.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1538436 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1538436 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1538436 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type RuIn~3~,tP16,118 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -; -The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds -; -_journal_coden_ASTM MATEG9 -_journal_name_full Materials -_journal_year 2020 -_journal_volume 13 -_journal_page_first 1 -_journal_page_last 22 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.817 -_cell_length_b 6.817 -_cell_length_c 7.088 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 329.4 -_cell_formula_units_Z 4 -_space_group_IT_number 118 -_space_group_name_H-M_alt 'P -4 n 2' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2+z' - 3 '-x, -y, z' - 4 '1/2-y, 1/2-x, 1/2-z' - 5 '-y, x, -z' - 6 '1/2+x, 1/2-y, 1/2+z' - 7 '1/2+y, 1/2+x, 1/2-z' - 8 'y, -x, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 i 0.343 0.149 0.509 1 - Co1 Co 4 f 0.15 0.35 0.25 1 - In2 In 4 e 0 0 0.237 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.13 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1538436 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1604832.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1604832.cif deleted file mode 100644 index f7f21de..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1604832.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1604832 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1604832 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1604832 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'High-field moment reorientation in Er~2~Co~17~' -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2007 -_journal_volume 75 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.314 -_cell_length_b 8.314 -_cell_length_c 8.125 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.4 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.13 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1604832 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1607496.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1607496.cif deleted file mode 100644 index 5333aec..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1607496.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1607496 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1607496 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1607496 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Structure, magnetic and magnetothermal properties of the non-stoichiometric ErCo~2~Mn~x~ alloys -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2016 -_journal_volume 680 -_journal_page_first 359 -_journal_page_last 365 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.16 -_cell_length_b 7.16 -_cell_length_c 7.16 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 367.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1607496 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1611498.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1611498.cif deleted file mode 100644 index a833b9d..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1611498.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1611498 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1611498 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1611498 -_database_code_PDF 04-008-0954 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Changeover in the order of the magnetic phase transition in the intermetallic compounds (Er~1-x~Tb~x~)Co~2~ -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1998 -_journal_volume 279 -_journal_page_first 117 -_journal_page_last 122 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.161 -_cell_length_b 7.161 -_cell_length_c 7.161 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 367.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1611498 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1634753.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1634753.cif deleted file mode 100644 index 1b50a8c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1634753.cif +++ /dev/null @@ -1,133 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCoIn5 # 1634753 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1634753 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1634753 -_database_code_PDF 04-019-3728 - -# Entry summary - -_chemical_formula_structural 'Er Co In~5~' -_chemical_formula_sum 'Co Er In5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type HoCoGa~5~,tP7,123 -_chemical_formula_weight 800.3 - -# Bibliographic data - -_publ_section_title -; -Magnetic and transport properties of RCoIn~5~ (R= Pr, Nd) and RCoGa~5~ (R= Tb-Tm) -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2006 -_journal_volume 307 -_journal_page_first 301 -_journal_page_last 307 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.1845 -_cell_length_b 4.1845 -_cell_length_c 6.7539 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 118.3 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 4 i 0 0.5 0.312 1 - In2 In 1 c 0.5 0.5 0 1 - Co1 Co 1 b 0 0 0.5 1 - Er1 Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 11.24 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1634753 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644632.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644632.cif deleted file mode 100644 index 5f11656..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644632.cif +++ /dev/null @@ -1,309 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1644632 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644632 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644632 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1115 -_cell_length_b 7.1115 -_cell_length_c 7.1115 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 359.7 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.53 -_cell_measurement_temperature 290 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 290 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0472 -_pd_proc_ls_proof_wR_factor 0.0521 -_refine_ls_R_I_factor ? - -# End of data set 1644632 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644633.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644633.cif deleted file mode 100644 index e1b00c9..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644633.cif +++ /dev/null @@ -1,311 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1644633 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644633 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644633 -_database_code_PDF 04-022-4080 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.0713 -_cell_length_b 7.0713 -_cell_length_c 7.0713 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 353.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.71 -_cell_measurement_temperature 290 -_cell_measurement_pressure 2.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 2.1e+06 -_diffrn_ambient_temperature 290 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0538 -_pd_proc_ls_proof_wR_factor 0.0603 -_refine_ls_R_I_factor ? - -# End of data set 1644633 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644634.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644634.cif deleted file mode 100644 index c2133cb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644634.cif +++ /dev/null @@ -1,311 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1644634 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644634 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644634 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.0492 -_cell_length_b 7.0492 -_cell_length_c 7.0492 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 350.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.81 -_cell_measurement_temperature 290 -_cell_measurement_pressure 4.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 4.1e+06 -_diffrn_ambient_temperature 290 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0573 -_pd_proc_ls_proof_wR_factor 0.0628 -_refine_ls_R_I_factor ? - -# End of data set 1644634 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644635.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644635.cif deleted file mode 100644 index 027bec1..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644635.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644635 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644635 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644635 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0495 -_cell_length_b 5.0495 -_cell_length_c 12.307 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 271.8 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.3762 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.45 -_cell_measurement_temperature 10 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0493 -_pd_proc_ls_proof_wR_factor 0.0542 -_refine_ls_R_I_factor ? - -# End of data set 1644635 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644636.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644636.cif deleted file mode 100644 index 8068629..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644636.cif +++ /dev/null @@ -1,156 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644636 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644636 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644636 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0419 -_cell_length_b 5.0419 -_cell_length_c 12.126 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 267 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.376 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.64 -_cell_measurement_temperature 10 -_cell_measurement_pressure 2.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 2.1e+06 -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0545 -_pd_proc_ls_proof_wR_factor 0.0618 -_refine_ls_R_I_factor ? - -# End of data set 1644636 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644637.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644637.cif deleted file mode 100644 index e9d53d0..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1644637.cif +++ /dev/null @@ -1,156 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644637 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644637 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644637 -_database_code_PDF 04-022-4081 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0337 -_cell_length_b 5.0337 -_cell_length_c 12.027 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 263.9 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.378 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.76 -_cell_measurement_temperature 10 -_cell_measurement_pressure 4.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 4.1e+06 -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0593 -_pd_proc_ls_proof_wR_factor 0.0642 -_refine_ls_R_I_factor ? - -# End of data set 1644637 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1701135.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1701135.cif deleted file mode 100644 index bc2e46c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1701135.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 1701135 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1701135 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1701135 -_database_code_PDF 04-008-2245 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -'Crystal structures of the compounds RIn~3~ in rare earth metal-indium systems' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1964 -_journal_volume 9 -_journal_page_first 218 -_journal_page_last 220 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.559 -_cell_length_b 4.559 -_cell_length_c 4.559 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 94.8 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.97 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1701135 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1710931.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1710931.cif deleted file mode 100644 index f060601..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1710931.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCoIn5 # 1710931 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1710931 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1710931 -_database_code_PDF 04-012-3303 - -# Entry summary - -_chemical_formula_structural 'Er Co In~5~' -_chemical_formula_sum 'Co Er In5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type HoCoGa~5~,tP7,123 -_chemical_formula_weight 800.3 - -# Bibliographic data - -_publ_section_title -'Synthesis, Structure and Magnetism of ErCoIn~5~' -_journal_coden_ASTM MRSPDH -_journal_name_full 'Mater. Res. Soc. Symp. Proc.' -_journal_year 2005 -_journal_volume 848 -_journal_page_first 121 -_journal_page_last 126 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.54 -_cell_length_b 4.54 -_cell_length_c 7.397 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 152.5 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 4 i 0 0.5 0.30474 1 - In1 In 1 c 0.5 0.5 0 1 - Co Co 1 b 0 0 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.72 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 298(2) -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Nonius KAPPA' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 753 -_diffrn_reflns_theta_min 2.75 -_diffrn_reflns_theta_max 29.88 -_exptl_absorpt_coefficient_mu 34.670 -_exptl_absorpt_correction_type yes -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.0254 -_refine_ls_wR_factor_gt 0.0605 - -# End of data set 1710931 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1727244.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1727244.cif deleted file mode 100644 index a9c6050..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1727244.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1727244 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1727244 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1727244 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Co magnetism and related phenomena in the Er(Co~1-x~Si~x~)~2~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1998 -_journal_volume 182 -_journal_page_first 143 -_journal_page_last 151 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1727244 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1729124.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1729124.cif deleted file mode 100644 index 04a4522..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1729124.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 1729124 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1729124 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1729124 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Temperature-induced itinerant-electron metamagnetism in intermetallic compounds RCo~3~ -; -_journal_coden_ASTM VMUFAO -_journal_name_full 'Vestn. Mosk. Univ., Ser. 3' -_journal_year 2011 -_journal_volume ? -_journal_issue 6 -_journal_page_first 19 -_journal_page_last 26 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.98 -_cell_length_b 4.98 -_cell_length_c 24.263 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 521.1 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.87 -_cell_measurement_temperature 298 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1729124 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1802965.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1802965.cif deleted file mode 100644 index 4ea1028..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1802965.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1802965 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1802965 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1802965 -_database_code_PDF 04-008-5221 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetism and related phenomena in RE(Co~1-x~Si~x~)~2~ compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1997 -_journal_volume 262/263 -_journal_page_first 141 -_journal_page_last 146 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1802965 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803318.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803318.cif deleted file mode 100644 index 36dfbc6..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803318.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co2In3 # 1803318 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1803318 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1803318 -_database_code_PDF 04-008-5411 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~2~ In~3~' -_chemical_formula_sum 'Co2 Er14 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 -_chemical_formula_weight 2804.0 - -# Bibliographic data - -_publ_section_title -; -Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) -; -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1992 -_journal_volume 37 -_journal_page_first 178 -_journal_page_last 180 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.413 -_cell_length_b 9.413 -_cell_length_c 22.793 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2019.6 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 16 h 0.0625 0.0658 0.3955 1 - Er2 Er 8 g 0.25 0.0603 0.0314 1 - In1 In 8 g 0.25 0.0907 0.6445 1 - Co1 Co 8 g 0.25 0.5354 0.3114 1 - Er3 Er 8 g 0.25 0.5467 0.1955 1 - Er4 Er 8 g 0.25 0.5595 0.5155 1 - Er5 Er 8 f 0.5612 0.4388 0.25 1 - Er6 Er 4 d 0.25 0.25 0.2873 1 - Er7 Er 4 c 0.75 0.25 0.1457 1 - In2 In 4 c 0.75 0.25 0.5928 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1803318 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803512.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803512.cif deleted file mode 100644 index 62953a6..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1803512.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er10Co9In20 # 1803512 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1803512 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1803512 -_database_code_PDF 04-008-5521 - -# Entry summary - -_chemical_formula_structural 'Er~10~ Co~9~ In~20~' -_chemical_formula_sum 'Co9 Er10 In20' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 -_chemical_formula_weight 4499.4 - -# Bibliographic data - -_publ_section_title -'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1998 -_journal_volume 280 -_journal_page_first 199 -_journal_page_last 203 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 13.253 -_cell_length_b 13.253 -_cell_length_c 9.078 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1594.5 -_cell_formula_units_Z 2 -_space_group_IT_number 129 -_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, z' - 7 '1/2-y, x, z' - 8 '-y, -x, -z' - 9 '-y, 1/2+x, -z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, -z' - 14 '1/2+y, 1/2+x, -z' - 15 'y, 1/2-x, z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 j 0.0462 0.0462 0.2334 1 - Co1 Co 8 j 0.0948 0.0948 0.6003 1 - In1 In 8 j 0.618 0.618 0.0899 1 - Co2 Co 8 i 0.25 0.0272 0.0899 1 - In2 In 8 i 0.25 0.0824 0.406 1 - Er2 Er 8 i 0.25 0.5277 0.7324 1 - In3 In 8 i 0.25 0.6346 0.2659 1 - In4 In 8 h 0.4036 0.5964 0.5 1 - In5 In 8 g 0.3793 0.6207 0 1 - Er3 Er 2 c 0.25 0.25 0.1382 1 - Er4 Er 2 c 0.25 0.25 0.6696 1 - Co3 Co 2 b 0.75 0.25 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1803512 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1814810.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1814810.cif deleted file mode 100644 index 1f0a542..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1814810.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co3In3 # 1814810 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1814810 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1814810 -_database_code_PDF 04-013-9175 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~3~ In~3~' -_chemical_formula_sum 'Co2.89 Er13.83 In3.10' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 -_chemical_formula_weight 2862.9 - -# Bibliographic data - -_publ_section_title -'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' -_journal_coden_ASTM ZNBSEN -_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' -_journal_year 2006 -_journal_volume 61 -_journal_page_first 23 -_journal_page_last 28 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.41 -_cell_length_b 9.41 -_cell_length_c 22.742 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2013.8 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Er7 Er 16 h 0.06284 0.06662 0.39495 1 -Er6 Er 8 g 0.25 0.06066 0.03266 1 -In2 In 8 g 0.25 0.0901 0.64526 1 -Co1 Co 8 g 0.25 0.5328 0.3122 0.91 -Er3 Er 8 g 0.25 0.54687 0.1953 1 -Er4 Er 8 g 0.25 0.56014 0.5156 1 -Er5 Er 8 f 0.56196 0.43804 0.25 1 -Er2 Er 4 d 0.25 0.25 0.28601 1 -Co2 Co 4 d 0.25 0.25 0.448 1 -Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) -In13B In 4 c 0.75 0.25 0.14542 0.17(2) -In13A In 4 c 0.75 0.25 0.59339 0.93(3) -Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.44 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS II' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 29132 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 36 -_exptl_absorpt_coefficient_mu 63.3 -_exptl_absorpt_correction_type numerical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 65 -_refine_ls_number_reflns 2450 -_refine_ls_R_factor_gt 0.054 -_refine_ls_wR_factor_gt 0.135 - -# End of data set 1814810 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1816808.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1816808.cif deleted file mode 100644 index 0187738..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1816808.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1816808 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1816808 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1816808 -_database_code_PDF 04-013-9985 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Low-field magnetic-properties of ErCo~2~ intermetallic compound' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2006 -_journal_volume 424 -_journal_page_first 60 -_journal_page_last 66 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1553 -_cell_length_b 7.1553 -_cell_length_c 7.1553 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1816808 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1818414.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1818414.cif deleted file mode 100644 index a4ff59d..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1818414.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er6Co2.19In0.81 # 1818414 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1818414 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1818414 -_database_code_PDF 04-015-3197 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~2.19~ In~0.81~' -_chemical_formula_sum 'Co2.18 Er6 In0.82' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~2~Ga,oI36,71 -_chemical_formula_weight 1225.6 - -# Bibliographic data - -_publ_section_title -'Syntheses and Structure of Er~6~Co~2.19(1)~In~0.81(1)~' -_journal_coden_ASTM MOCMB7 -_journal_name_full 'Monatsh. Chem.' -_journal_year 2007 -_journal_volume 138 -_journal_page_first 101 -_journal_page_last 105 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.343 -_cell_length_b 9.364 -_cell_length_c 9.854 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 862.1 -_cell_formula_units_Z 4 -_space_group_IT_number 71 -_space_group_name_H-M_alt 'I m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, 1/2+z' - 10 '1/2-x, 1/2-y, 1/2-z' - 11 '1/2-x, 1/2-y, 1/2+z' - 12 '1/2-x, 1/2+y, 1/2-z' - 13 '1/2-x, 1/2+y, 1/2+z' - 14 '1/2+x, 1/2-y, 1/2-z' - 15 '1/2+x, 1/2-y, 1/2+z' - 16 '1/2+x, 1/2+y, 1/2-z' -loop_ - _atom_type_symbol - Er - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Er1 Er 8 n 0.28517 0.18704 0 1 -Er2 Er 8 m 0.30039 0 0.3154 1 -Er3 Er 8 l 0 0.20469 0.2292 1 -Co1 Co 4 j 0.5 0 0.1132 1 -Co3 Co 4 g 0 0.3738 0 1 -In2 In 2 c 0.5 0.5 0 1 -In13A In 2 a 0 0 0 0.64(1) -Co13B Co 2 a 0 0 0 0.36(1) - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.44 -_cell_measurement_temperature 295 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used 25 -_diffrn_ambient_temperature 295 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS II' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 6494 -_diffrn_reflns_theta_min 3 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 64.0 -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 35 -_refine_ls_number_reflns 892 -_refine_ls_R_factor_gt 0.0250 -_refine_ls_wR_factor_gt 0.0540 - -# End of data set 1818414 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819605.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819605.cif deleted file mode 100644 index dda0f8c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819605.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1819605 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1819605 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1819605 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Experimental evidence of pressure-induced suppression of the cobalt magnetic moment in ErCo~2~ -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2007 -_journal_volume 75 -_journal_page_first 1 -_journal_page_last 4 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature 295 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1819605 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819774.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819774.cif deleted file mode 100644 index 703710e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1819774.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1819774 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1819774 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1819774 -_database_code_PDF 04-015-2451 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Measurement of pressure effects on the magnetic and the magnetocaloric properties of the intermetallic compounds DyCo~2~ and Er(Co~1-x~Si~x~)~2~ -; -_journal_coden_ASTM JCOMEL -_journal_name_full 'J. Phys.: Condens. Matter' -_journal_year 2007 -_journal_volume 19 -_journal_page_first 1 -_journal_page_last 10 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.135 -_cell_length_b 7.135 -_cell_length_c 7.135 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 363.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.43 -_cell_measurement_temperature 295 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1819774 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1822246.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1822246.cif deleted file mode 100644 index 6b023a4..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1822246.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1822246 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1822246 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1822246 -_database_code_PDF 04-016-4845 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Isothermal section at 773 K of the Gd-Er-Co ternary system' -_journal_coden_ASTM IJMRFV -_journal_name_full 'Int. J. Mater. Res.' -_journal_year 2008 -_journal_volume 99 -_journal_page_first 257 -_journal_page_last 260 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1599 -_cell_length_b 7.1599 -_cell_length_c 7.1599 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 367 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature 300 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1822246 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823158.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823158.cif deleted file mode 100644 index ede4a13..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823158.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1823158 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1823158 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1823158 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Moment variation in Er(Co~1-x~Fe~x~)~2~ Laves phase: Magnetic measurements and Mossbauer spectroscopy study -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2009 -_journal_volume 105 -_journal_page_first 1 -_journal_page_last 3 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1578 -_cell_length_b 7.1578 -_cell_length_c 7.1578 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.7 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1823158 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823161.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823161.cif deleted file mode 100644 index 7c352a3..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1823161.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1823161 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1823161 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1823161 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetic disorder in Ti doped ErCo~2~: High-magnetic-field study' -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2009 -_journal_volume 105 -_journal_page_first 1 -_journal_page_last 3 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1823161 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1825900.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1825900.cif deleted file mode 100644 index cccd5fe..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1825900.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1825900 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1825900 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1825900 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic behaviour and experimental study of the magnetocaloric effect in the pseudobinary Laves phase Er~1-x~Dy~x~Co~2~ -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2011 -_journal_volume 509 -_journal_page_first 3907 -_journal_page_last 3912 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1825900 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826128.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826128.cif deleted file mode 100644 index 064407d..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826128.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 1826128 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1826128 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1826128 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title -'Large reversible magnetocaloric effect in Er~2~In compound' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2011 -_journal_volume 509 -_journal_page_first 2602 -_journal_page_last 2605 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.2909 -_cell_length_b 5.2909 -_cell_length_c 6.6373 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 160.9 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1826128 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826964.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826964.cif deleted file mode 100644 index dac7c74..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1826964.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 rhom # 1826964 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1826964 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1826964 -_database_code_PDF 04-020-6377 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Zn~17~Th~2~,hR57,166 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Structure, exchange interactions and magnetic anisotropy of Er~2~Co~17-x~Ga~x~ (x= 0-8) compounds -; -_journal_coden_ASTM JCOMEL -_journal_name_full 'J. Phys.: Condens. Matter' -_journal_year 1998 -_journal_volume 10 -_journal_page_first 4477 -_journal_page_last 4487 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.315 -_cell_length_b 8.315 -_cell_length_c 12.203 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 730.7 -_cell_formula_units_Z 3 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5 0.5 0.16667 1 - Co2 Co 18 f 0.33333 0 0 1 - Co3 Co 9 d 0.5 0 0.5 1 - Co4 Co 6 c 0 0 0.097 1 - Er1 Er 6 c 0 0 0.33333 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1826964 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828421.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828421.cif deleted file mode 100644 index 46d17e3..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828421.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1828421 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1828421 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1828421 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetic disordered in Ti doped ErCo~2~ alloys: Griffiths-like behavior' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2012 -_journal_volume 324 -_journal_page_first 3313 -_journal_page_last 3322 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.5418 -_pd_proc_wavelength 1.5418 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1828421 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828453.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828453.cif deleted file mode 100644 index 6458f60..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1828453.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1828453 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1828453 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1828453 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Itinerant-electron metamagnetism of magnetocaloric material ErCo~2~ and their borides -; -_journal_coden_ASTM JPCSDZ -_journal_name_full 'J. Phys. Conf. Ser.' -_journal_year 2012 -_journal_volume 400 -_journal_page_first 1 -_journal_page_last 4 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.124 -_cell_length_b 7.124 -_cell_length_c 7.124 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 361.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.48 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1828453 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1840445.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1840445.cif deleted file mode 100644 index 6458dc4..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1840445.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er11Co4In9 # 1840445 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1840445 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1840445 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~11~ Co~4~ In~9~' -_chemical_formula_sum 'Co4 Er11 In9' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 -_chemical_formula_weight 3108.9 - -# Bibliographic data - -_publ_section_title -; -Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds -; -_journal_coden_ASTM IERME5 -_journal_name_full Intermetallics -_journal_year 2021 -_journal_volume 130 -_journal_page_first 1 -_journal_page_last 7 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 14.264 -_cell_length_b 21.388 -_cell_length_c 3.5727 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1090 -_cell_formula_units_Z 2 -_space_group_IT_number 65 -_space_group_name_H-M_alt 'C m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, z' - 10 '1/2-x, 1/2-y, -z' - 11 '1/2-x, 1/2-y, z' - 12 '1/2-x, 1/2+y, -z' - 13 '1/2-x, 1/2+y, z' - 14 '1/2+x, 1/2-y, -z' - 15 '1/2+x, 1/2-y, z' - 16 '1/2+x, 1/2+y, -z' -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 q 0.104 0.263 0.5 1 - In2 In 8 q 0.15 0.071 0.5 1 - Co Co 8 q 0.342 0.101 0.5 1 - Er1 Er 8 p 0.246 0.17 0 1 - Er2 Er 4 i 0 0.16 0 1 - Er3 Er 4 i 0 0.374 0 1 - Er4 Er 4 g 0.31 0 0 1 - In3 In 2 c 0.5 0 0.5 1 - Er5 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.47 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'PANalytical Empyrean' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 5 -_diffrn_reflns_theta_max 65 -_pd_proc_2theta_range_min 10 -_pd_proc_2theta_range_max 130 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor 0.0439 - -# End of data set 1840445 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1920543.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1920543.cif deleted file mode 100644 index 71ecf61..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1920543.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er2CoIn8 # 1920543 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1920543 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1920543 -_database_code_PDF 04-022-6747 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co In~8~' -_chemical_formula_sum 'Co Er2 In8' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~2~CoGa~8~,tP11,123 -_chemical_formula_weight 1312.0 - -# Bibliographic data - -_publ_section_title -; -Crystalline structures of compounds RCoIn~5~ (R= Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R~2~CoIn~8~ (R= Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) -; -_journal_coden_ASTM RMLYAQ -_journal_name_full 'Russ. Metall.' -_journal_year 1989 -_journal_volume ? -_journal_issue 1 -_journal_page_first 213 -_journal_page_last 215 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.56 -_cell_length_b 4.56 -_cell_length_c 11.958 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 248.6 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 4 i 0 0.5 0.1189 1 - In2 In 2 h 0.5 0.5 0.2933 1 - Er1 Er 2 g 0 0 0.3093 1 - In3 In 2 e 0 0.5 0.5 1 - Co1 Co 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.76 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1920543 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1925389.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1925389.cif deleted file mode 100644 index 8787f65..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1925389.cif +++ /dev/null @@ -1,213 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCo4In # 1925389 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1925389 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1925389 -_database_code_PDF 04-022-6842 - -# Entry summary - -_chemical_formula_structural 'Er Co~4~ In' -_chemical_formula_sum 'Co4 Er In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~4~Sn,cF24,216 -_chemical_formula_weight 517.8 - -# Bibliographic data - -_publ_section_title -; -New ternary compounds with indium, rare-earth and 3d metals with MgCu~4~Sn and ZrNiAl type structure -; -_journal_coden_ASTM VLDUAB -_journal_name_full -'Visn. Lviv. Derzh. Univ., Ser. Khim.' -_journal_year 1988 -_journal_volume 29 -_journal_page_first 32 -_journal_page_last 34 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.049 -_cell_length_b 7.049 -_cell_length_c 7.049 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 350.3 -_cell_formula_units_Z 4 -_space_group_IT_number 216 -_space_group_name_H-M_alt 'F -4 3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, z' - 3 '-x, -z, y' - 4 '-x, y, -z' - 5 '-x, z, -y' - 6 '-y, -x, z' - 7 '-y, -z, x' - 8 '-y, x, -z' - 9 '-y, z, -x' - 10 '-z, -x, y' - 11 '-z, -y, x' - 12 '-z, x, -y' - 13 '-z, y, -x' - 14 'x, -y, -z' - 15 'x, -z, -y' - 16 'x, z, y' - 17 'y, -x, -z' - 18 'y, -z, -x' - 19 'y, x, z' - 20 'y, z, x' - 21 'z, -x, -y' - 22 'z, -y, -x' - 23 'z, x, y' - 24 'z, y, x' - 25 'x, 1/2+y, 1/2+z' - 26 '-x, 1/2-y, 1/2+z' - 27 '-x, 1/2-z, 1/2+y' - 28 '-x, 1/2+y, 1/2-z' - 29 '-x, 1/2+z, 1/2-y' - 30 '-y, 1/2-x, 1/2+z' - 31 '-y, 1/2-z, 1/2+x' - 32 '-y, 1/2+x, 1/2-z' - 33 '-y, 1/2+z, 1/2-x' - 34 '-z, 1/2-x, 1/2+y' - 35 '-z, 1/2-y, 1/2+x' - 36 '-z, 1/2+x, 1/2-y' - 37 '-z, 1/2+y, 1/2-x' - 38 'x, 1/2-y, 1/2-z' - 39 'x, 1/2-z, 1/2-y' - 40 'x, 1/2+z, 1/2+y' - 41 'y, 1/2-x, 1/2-z' - 42 'y, 1/2-z, 1/2-x' - 43 'y, 1/2+x, 1/2+z' - 44 'y, 1/2+z, 1/2+x' - 45 'z, 1/2-x, 1/2-y' - 46 'z, 1/2-y, 1/2-x' - 47 'z, 1/2+x, 1/2+y' - 48 'z, 1/2+y, 1/2+x' - 49 '1/2+x, y, 1/2+z' - 50 '1/2-x, -y, 1/2+z' - 51 '1/2-x, -z, 1/2+y' - 52 '1/2-x, y, 1/2-z' - 53 '1/2-x, z, 1/2-y' - 54 '1/2-y, -x, 1/2+z' - 55 '1/2-y, -z, 1/2+x' - 56 '1/2-y, x, 1/2-z' - 57 '1/2-y, z, 1/2-x' - 58 '1/2-z, -x, 1/2+y' - 59 '1/2-z, -y, 1/2+x' - 60 '1/2-z, x, 1/2-y' - 61 '1/2-z, y, 1/2-x' - 62 '1/2+x, -y, 1/2-z' - 63 '1/2+x, -z, 1/2-y' - 64 '1/2+x, z, 1/2+y' - 65 '1/2+y, -x, 1/2-z' - 66 '1/2+y, -z, 1/2-x' - 67 '1/2+y, x, 1/2+z' - 68 '1/2+y, z, 1/2+x' - 69 '1/2+z, -x, 1/2-y' - 70 '1/2+z, -y, 1/2-x' - 71 '1/2+z, x, 1/2+y' - 72 '1/2+z, y, 1/2+x' - 73 '1/2+x, 1/2+y, z' - 74 '1/2-x, 1/2-y, z' - 75 '1/2-x, 1/2-z, y' - 76 '1/2-x, 1/2+y, -z' - 77 '1/2-x, 1/2+z, -y' - 78 '1/2-y, 1/2-x, z' - 79 '1/2-y, 1/2-z, x' - 80 '1/2-y, 1/2+x, -z' - 81 '1/2-y, 1/2+z, -x' - 82 '1/2-z, 1/2-x, y' - 83 '1/2-z, 1/2-y, x' - 84 '1/2-z, 1/2+x, -y' - 85 '1/2-z, 1/2+y, -x' - 86 '1/2+x, 1/2-y, -z' - 87 '1/2+x, 1/2-z, -y' - 88 '1/2+x, 1/2+z, y' - 89 '1/2+y, 1/2-x, -z' - 90 '1/2+y, 1/2-z, -x' - 91 '1/2+y, 1/2+x, z' - 92 '1/2+y, 1/2+z, x' - 93 '1/2+z, 1/2-x, -y' - 94 '1/2+z, 1/2-y, -x' - 95 '1/2+z, 1/2+x, y' - 96 '1/2+z, 1/2+y, x' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 16 e 0.625 0.625 0.625 1 - In1 In 4 c 0.25 0.25 0.25 1 - Er1 Er 4 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.82 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1925389 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1929933.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1929933.cif deleted file mode 100644 index 267f694..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1929933.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 1929933 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1929933 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1929933 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -'Low temperature properties of some RIn~3~ compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2009 -_journal_volume 472 -_journal_page_first 24 -_journal_page_last 29 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.5658 -_cell_length_b 4.5658 -_cell_length_c 4.5658 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.2 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1929933 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1952570.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1952570.cif deleted file mode 100644 index 4f17d87..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1952570.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1952570 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1952570 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1952570 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2017 -_journal_volume 439 -_journal_page_first 269 -_journal_page_last 276 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1952570 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955106.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955106.cif deleted file mode 100644 index 8aceebf..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955106.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1955106 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955106 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955106 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetic phase transition in Ti-doped ErCo~2~ alloys' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2008 -_journal_volume 464 -_journal_page_first 51 -_journal_page_last 57 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1955106 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955204.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955204.cif deleted file mode 100644 index 446180b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1955204.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1955204 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955204 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955204 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2000 -_journal_volume 214 -_journal_page_first 31 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.327 -_cell_length_b 8.327 -_cell_length_c 8.123 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1955204 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1956508.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1956508.cif deleted file mode 100644 index a472512..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/1956508.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er3Co2In4 # 1956508 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1956508 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1956508 -_database_code_PDF 04-025-9886 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' -_chemical_formula_sum 'Co1.87 Er3 In4' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 -_chemical_formula_weight 1071.3 - -# Bibliographic data - -_publ_section_title -'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' -_journal_coden_ASTM PHTRDP -_journal_name_full 'Phase Transitions' -_journal_year 2018 -_journal_volume 91 -_journal_page_first 111 -_journal_page_last 117 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.8424 -_cell_length_b 7.8424 -_cell_length_c 3.5798 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 190.7 -_cell_formula_units_Z 1 -_space_group_IT_number 174 -_space_group_name_H-M_alt 'P -6' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-y, x-y, -z' - 5 '-y, x-y, z' - 6 'x, y, -z' -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er Er 3 k 0.2939 0.2494 0.5 1 - In2 In 3 j 0.0761 0.4127 0 1 - In1 In 1 e 0.666667 0.333333 0 1 - Co2 Co 1 d 0.333333 0.666667 0.5 0.87 - Co1 Co 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -PANalytical X'Pert MPD -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.101 -_pd_proc_ls_proof_wR_factor 0.132 -_refine_ls_R_I_factor 0.077 - -# End of data set 1956508 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250361.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250361.cif deleted file mode 100644 index 1a5bd42..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250361.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 250361 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250361 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250361 -_database_code_PDF 04-001-0246 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1965 -_journal_volume 9 -_journal_page_first 270 -_journal_page_last 280 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1536 -_cell_length_b 7.1536 -_cell_length_c 7.1536 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.08 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250361 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250453.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250453.cif deleted file mode 100644 index 8b1339c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250453.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 250453 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250453 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250453 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -The crystal structures of the rare-earth compounds of the form R~2~Ni~17~, R~2~Co~17~ and R~2~Fe~17~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1966 -_journal_volume 11 -_journal_page_first 204 -_journal_page_last 208 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.113 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.19 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250453 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250705.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250705.cif deleted file mode 100644 index 4d80000..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250705.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 250705 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250705 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250705 -_database_code_PDF 04-001-0380 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 - -# Bibliographic data - -_publ_section_title -; -The crystal structure of Er~2~Co~7~ and other rare earth-cobalt compounds R~2~Co~7~ (R= Gd, Tb, Dy, Ho, Tm, Lu, Y) -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1967 -_journal_volume 13 -_journal_page_first 385 -_journal_page_last 390 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.973 -_cell_length_b 4.973 -_cell_length_c 36.11 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 773.38 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co5 Co 18 h 0.5 0.5 0.1117 1 - Co4 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.052 1 - Er2 Er 6 c 0 0 0.146 1 - Co2 Co 6 c 0 0 0.2783 1 - Co3 Co 6 c 0 0 0.3883 1 - Co1 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.62 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250705 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250939.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250939.cif deleted file mode 100644 index a125850..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250939.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Er-In # Er5In3 # 250939 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250939 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250939 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~5~ In~3~' -_chemical_formula_sum 'Er5 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mn~5~Si~3~,hP16,193 -_chemical_formula_weight 1180.8 - -# Bibliographic data - -_publ_section_title -; -The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1968 -_journal_volume 16 -_journal_page_first 379 -_journal_page_last 384 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.889 -_cell_length_b 8.889 -_cell_length_c 6.558 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 448.75 -_cell_formula_units_Z 2 -_space_group_IT_number 193 -_space_group_name_H-M_alt 'P 63/m c m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, 1/2+z' - 6 '-x, -x+y, 1/2-z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, -z' - 11 '-y, -x, 1/2+z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, 1/2+z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, 1/2-z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, 1/2-z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 6 g 0.236 0 0.25 1 - In1 In 6 g 0.5991 0 0.25 1 - Er2 Er 4 d 0.333333 0.666667 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.74 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250939 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250945.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250945.cif deleted file mode 100644 index 94547bf..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/250945.cif +++ /dev/null @@ -1,136 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 250945 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250945 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250945 -_database_code_PDF 04-001-0518 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title -; -The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1968 -_journal_volume 16 -_journal_page_first 379 -_journal_page_last 384 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.297 -_cell_length_b 5.297 -_cell_length_c 6.641 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.37 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250945 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251040.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251040.cif deleted file mode 100644 index a0fb3fb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251040.cif +++ /dev/null @@ -1,121 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 251040 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251040 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251040 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 - -# Bibliographic data - -_publ_section_title -'The crystal structure of rare-earth cobalt compounds of the type R~3~Co' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1969 -_journal_volume 18 -_journal_page_first 309 -_journal_page_last 311 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.902 -_cell_length_b 9.191 -_cell_length_c 6.189 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.61 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 251040 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251208.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251208.cif deleted file mode 100644 index ef6bfdb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251208.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 251208 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251208 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251208 -_database_code_PDF 04-001-0631 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1969 -_journal_volume 19 -_journal_page_first 437 -_journal_page_last 440 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.156 -_cell_length_b 7.156 -_cell_length_c 7.156 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.45 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature 296 -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 251208 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251631.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251631.cif deleted file mode 100644 index 9d7eb35..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/251631.cif +++ /dev/null @@ -1,144 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 251631 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251631 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251631 -_database_code_PDF 04-001-1021 - -# Entry summary - -_chemical_formula_structural 'Er~1.9~ Co~17.2~' -_chemical_formula_sum 'Co17.20 Er1.90' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~1.82~Fe~17.35~,hP80,194 -_chemical_formula_weight 1331.4 - -# Bibliographic data - -_publ_section_title -; -Evidence of disordered substitutions in the "Th~2~Ni~17~-type" structure. Exact structure determination of the Th-Ni, Y-Ni and Er-Co compounds -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1972 -_journal_volume 29 -_journal_page_first 389 -_journal_page_last 396 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.32 -_cell_length_b 8.32 -_cell_length_c 8.12 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.78 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co4(2) Co 12 k 0.1658 0.3316 0.0 0.2 - Co4(1) Co 12 k 0.1658 0.3316 0.0232 0.8 - Co5(2) Co 12 j 0.0 0.292 0.25 0.1 - Co5(3) Co 12 j 0.3332 0.0215 0.25 0.1 - Co5(1) Co 12 j 0.3745 0.0415 0.25 0.8 - Co3 Co 6 g 0.5 0 0 1 - Co2 Co 4 f 0.333333 0.666667 0.606 0.9 - Co1 Co 4 e 0 0 0.11 0.2 - Er3 Er 2 d 0.333333 0.666667 0.75 0.1 - Er2 Er 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 b 0 0 0.25 0.8 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.08 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Weissenberg photographs' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.082 -_refine_ls_wR_factor_gt ? - -# End of data set 251631 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/252293.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/252293.cif deleted file mode 100644 index 321558e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/252293.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 252293 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_252293 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 252293 -_database_code_PDF 04-001-1644 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Rare-Earth Compounds with the MgCu~2~ Structure' -_journal_coden_ASTM TMSAAB -_journal_name_full 'Trans. Metall. Soc. AIME' -_journal_year 1960 -_journal_volume 218 -_journal_page_first 866 -_journal_page_last 868 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.144 -_cell_length_b 7.144 -_cell_length_c 7.144 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364.61 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.39 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 252293 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260048.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260048.cif deleted file mode 100644 index eb758db..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260048.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 260048 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260048 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260048 -_database_code_PDF 04-001-1697 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 -_chemical_melting_point 1503 - -# Bibliographic data - -_publ_section_title -'Phase diagrams of binary rare earth metal-indium systems' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 90 -_journal_page_first 95 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.298 -_cell_length_b 5.298 -_cell_length_c 6.644 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.5 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.24 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260048 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260049.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260049.cif deleted file mode 100644 index 5b36b6e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260049.cif +++ /dev/null @@ -1,158 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 260049 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260049 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260049 -_database_code_PDF 04-001-1698 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 -_chemical_melting_point 1363 - -# Bibliographic data - -_publ_section_title -'Phase diagrams of binary rare earth metal-indium systems' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 90 -_journal_page_first 95 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.553 -_cell_length_b 4.553 -_cell_length_c 4.553 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 94.38 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.00 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260049 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260192.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260192.cif deleted file mode 100644 index e508e59..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260192.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 260192 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260192 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260192 -_database_code_PDF 04-001-1833 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Interaction of Laves phases formed by erbium and holmium with elements of the iron subgroup and ruthenium -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 92 -_journal_page_first L21 -_journal_page_last L22 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 363.99 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260192 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260732.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260732.cif deleted file mode 100644 index 48bb301..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/260732.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 260732 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260732 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260732 -_database_code_PDF 04-001-2327 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title -'Crystal structure and magnetic properties of RE~2~In compounds' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1988 -_journal_volume 138 -_journal_page_first 123 -_journal_page_last 128 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.295 -_cell_length_b 5.295 -_cell_length_c 6.58 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 159.77 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260732 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/261629.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/261629.cif deleted file mode 100644 index aaa00c6..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/261629.cif +++ /dev/null @@ -1,145 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 rt # 261629 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_261629 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 261629 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 -_chemical_melting_point 823(4) - -# Bibliographic data - -_publ_section_title 'Das Zweistoffsystem Kobalt-Indium' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1970 -_journal_volume 61 -_journal_page_first 342 -_journal_page_last 343 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.393 -_cell_length_b 9.218 -_cell_length_c 17.845 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 887.1 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 16 g 0.125 0.125 0.0415 1 - In1 In 16 g 0.125 0.125 0.49819 1 - Co2 Co 16 f 0.125 0.4586 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.64 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 261629 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262131.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262131.cif deleted file mode 100644 index e10bbc1..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262131.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 262131 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262131 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262131 -_database_code_PDF 04-001-3631 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 -_chemical_melting_point 1628 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.22 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262131 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262132.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262132.cif deleted file mode 100644 index 7163237..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262132.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 262132 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262132 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262132 -_database_code_PDF 04-001-3632 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 -_chemical_melting_point 1653 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.972 -_cell_length_b 4.972 -_cell_length_c 24.179 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517.64 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262132 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262133.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262133.cif deleted file mode 100644 index 44e0afa..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262133.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 262133 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262133 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262133 -_database_code_PDF 04-001-3633 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 -_chemical_melting_point 1618 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.96 -_cell_length_b 4.96 -_cell_length_c 35.967 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 766.3 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5 0.5 0.111 1 - Co2 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.055 1 - Er2 Er 6 c 0 0 0.149 1 - Co3 Co 6 c 0 0 0.278 1 - Co4 Co 6 c 0 0 0.388 1 - Co5 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.71 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262133 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262134.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262134.cif deleted file mode 100644 index 68ab535..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262134.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 262134 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262134 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262134 -_database_code_PDF 04-001-3634 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 -_chemical_melting_point 1618 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.113 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.19 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262134 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262135.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262135.cif deleted file mode 100644 index 7462699..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262135.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 262135 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262135 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262135 -_database_code_PDF 04-001-3635 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 -_chemical_melting_point 1628 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.87 -_cell_length_b 4.87 -_cell_length_c 4.002 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.2 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 0 4.2 7 - 0 0 1 4 8 - 1 0 1 2.9 48 - 1 1 0 2.43 42 - 2 0 0 2.11 53 - 1 1 1 2.078 100 - 0 0 2 2.001 20 - 2 0 1 1.863 11 - 1 1 2 1.547 13 - 2 1 1 1.479 15 - 2 0 2 1.453 16 - 3 0 1 1.327 22 - 2 2 0 1.219 11 - 3 1 0 1.172 13 - -# End of data set 262135 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262136.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262136.cif deleted file mode 100644 index 646f5e2..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/262136.cif +++ /dev/null @@ -1,158 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 262136 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262136 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262136 -_database_code_PDF 04-001-3636 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 -_chemical_melting_point 1168 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.902 -_cell_length_b 9.191 -_cell_length_c 6.189 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.61 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 2 1 3.25 9 - 2 1 0 3.23 ? - 0 0 2 3.09 15 - 2 0 1 3.01 11 - 2 1 1 2.86 37 - 1 0 2 2.82 33 - 2 2 0 2.76 52 - 0 3 1 2.71 ? - 1 1 2 2.69 35 - 0 2 2 2.56 6 - 1 3 1 2.55 12 - 2 2 1 2.52 111 - 1 2 2 2.4 5 - 0 4 0 2.3 21 - 2 3 9 2.29 ? - 2 1 2 2.234 12 - 3 0 1 2.158 21 - 3 1 1 2.101 5 - 1 1 3 1.934 4 - 2 4 0 1.91 3 - 1 2 3 1.815 10 - 2 1 3 1.738 4 - 4 0 1 1.663 28 - 4 1 1 1.636 4 - 2 5 0 1.622 3 - 4 2 0 1.617 3 - 0 5 2 1.583 27 - 2 5 1 1.57 15 - -# End of data set 262136 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/307529.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/307529.cif deleted file mode 100644 index 3a7f20e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/307529.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 307529 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_307529 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 307529 -_database_code_PDF 04-001-8547 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 - -# Bibliographic data - -_publ_section_title -; -Etude des structures magnetiques des composes Er~3~Co et Er~3~Ni par diffraction neutronique -; -_journal_coden_ASTM SSCOA4 -_journal_name_full 'Solid State Commun.' -_journal_year 1970 -_journal_volume 8 -_journal_page_first 391 -_journal_page_last 399 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.9 -_cell_length_b 9.19 -_cell_length_c 6.19 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.5 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.11 -_pd_proc_wavelength 1.11 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 307529 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/312219.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/312219.cif deleted file mode 100644 index c3f2abf..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/312219.cif +++ /dev/null @@ -1,136 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 312219 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_312219 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 312219 -_database_code_PDF 04-002-1649 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title 'Magnetic properties of Er~2~In' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1993 -_journal_volume 128 -_journal_page_first 267 -_journal_page_last 273 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.297 -_cell_length_b 5.297 -_cell_length_c 6.641 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.4 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 312219 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380791.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380791.cif deleted file mode 100644 index 12cc470..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380791.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 380791 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_380791 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 380791 -_database_code_PDF 04-002-7245 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Neutron diffraction study of the pseudobinary system ErCo~2~-ErAl~2~' -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1970 -_journal_volume 41 -_journal_page_first 2326 -_journal_page_last 2330 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.13 -_cell_length_b 7.13 -_cell_length_c 7.13 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 362.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.45 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 380791 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380954.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380954.cif deleted file mode 100644 index 75219e8..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/380954.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 380954 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_380954 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 380954 -_database_code_PDF 04-002-7370 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Effect of beryllium on magnetism of R~2~Co~17~Be' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1995 -_journal_volume 140/144 -_journal_page_first 1005 -_journal_page_last 1006 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.4 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 380954 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450164.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450164.cif deleted file mode 100644 index a9d53ab..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450164.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Er-In # Er3In5 # 450164 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_450164 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450164 -_database_code_PDF 04-002-9681 - -# Entry summary - -_chemical_formula_structural 'Er~3~ In~5~' -_chemical_formula_sum 'Er3 In5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pu~3~Pd~5~,oS32,63 -_chemical_formula_weight 1075.9 - -# Bibliographic data - -_publ_section_title -'The R~3~In~6~ and R~3~Tl~5~ phases of the rare earths' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 81 -_journal_page_first 45 -_journal_page_last 53 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.77 -_cell_length_b 7.955 -_cell_length_c 10.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 796.63 -_cell_formula_units_Z 4 -_space_group_IT_number 63 -_space_group_name_H-M_alt 'C m c m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, 1/2+z' - 4 '-x, y, 1/2-z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, 1/2+z' - 8 'x, y, 1/2-z' - 9 '1/2+x, 1/2+y, z' - 10 '1/2-x, 1/2-y, -z' - 11 '1/2-x, 1/2-y, 1/2+z' - 12 '1/2-x, 1/2+y, 1/2-z' - 13 '1/2-x, 1/2+y, z' - 14 '1/2+x, 1/2-y, -z' - 15 '1/2+x, 1/2-y, 1/2+z' - 16 '1/2+x, 1/2+y, 1/2-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 g 0.2219 0.2863 0.25 1 - In2 In 8 f 0 0.3147 0.0490 1 - Er1 Er 8 e 0.2018 0 0 1 - In3 In 4 c 0 0.0254 0.25 1 - Er2 Er 4 c 0 0.6251 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.97 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 450164 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450174.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450174.cif deleted file mode 100644 index ab05a41..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450174.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 450174 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_450174 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450174 -_database_code_PDF 04-002-9691 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Crystallographic and magnetic investigations of the intermetallic system ErCo~2~-ErAl~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 81 -_journal_page_first 5 -_journal_page_last 13 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.151 -_cell_length_b 7.151 -_cell_length_c 7.151 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.68 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 450174 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450249.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450249.cif deleted file mode 100644 index c705fd0..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/450249.cif +++ /dev/null @@ -1,169 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 450249 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_450249 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450249 -_database_code_PDF 04-002-9758 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 79 -_journal_page_first P1 -_journal_page_last P9 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.832 -_cell_length_b 6.832 -_cell_length_c 7.098 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 331.31 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 j 0.347 0.347 0.25 1 - Co1 Co 4 f 0.147 0.147 0 1 - In2 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.09 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 1 1 4.92 11 - 1 1 0 4.835 2 - 1 1 1 3.991 8 - 0 0 2 3.548 5 - 0 2 0 3.418 0.5 - 1 2 0 3.055 46 - 1 1 2 2.86 60 - 1 2 1 2.807 0.5 - 0 2 2 2.46 55 - 2 2 0 2.415 26 - 1 2 2 2.316 100 - 2 2 1 2.287 7 - 0 1 3 2.238 0.5 - 0 3 1 2.168 20 - 1 3 0 2.161 79 - 1 1 3 2.124 5 - 2 2 2 1.997 13 - 2 3 0 1.894 0.5 - 1 3 2 1.843 0.5 - 2 3 1 1.83 0.5 - 0 0 4 1.775 34 - 0 4 0 1.708 5 - 2 2 3 1.691 5 - 2 3 2 1.672 12 - 1 4 0 1.657 13 - 3 3 0 1.611 11 - 0 4 2 1.539 48 - 1 2 4 1.534 33 - 2 4 0 1.528 29 - 1 4 2 1.501 27 - 3 3 2 1.467 37 - -# End of data set 450249 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451606.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451606.cif deleted file mode 100644 index fe04c5c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451606.cif +++ /dev/null @@ -1,128 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 451606 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451606 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451606 -_database_code_PDF 04-003-0994 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type U~3~Si~2~,tP10,127 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'The crystal structure of stoichiometric CoIn~3~' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1973 -_journal_volume 29 -_journal_page_first 2926 -_journal_page_last 2929 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.83 -_cell_length_b 6.83 -_cell_length_c 3.547 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 165.46 -_cell_formula_units_Z 2 -_space_group_IT_number 127 -_space_group_name_H-M_alt 'P 4/m b m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, -z' - 3 '1/2-x, 1/2+y, z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2-x, -z' - 7 '1/2-y, 1/2-x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 '1/2+x, 1/2-y, -z' - 11 '1/2+x, 1/2-y, z' - 12 'x, y, -z' - 13 '1/2+y, 1/2+x, -z' - 14 '1/2+y, 1/2+x, z' - 15 'y, -x, -z' - 16 'y, -x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(1) In 4 h 0.1542 0.6542 0.5 1 - Co Co 4 g 0.6499 0.1499 0 0.5 - In(2) In 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 194 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.062 -_refine_ls_wR_factor_gt ? - -# End of data set 451606 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451623.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451623.cif deleted file mode 100644 index 25aa5ae..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451623.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 rt # 451623 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451623 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451623 -_database_code_PDF 04-003-1005 - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 -_chemical_melting_point 823 - -# Bibliographic data - -_publ_section_title -'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1975 -_journal_volume 31 -_journal_page_first 374 -_journal_page_last 378 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.282 -_cell_length_b 9.402 -_cell_length_c 17.846 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 886.26 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(2) In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.4971 1 - In(1) In 16 f 0.125 0.464 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 8.68(17) -_exptl_crystal_density_diffrn 8.65 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.7107 -_diffrn_reflns_number 399 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 14 -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.068 -_refine_ls_wR_factor_gt ? - -# End of data set 451623 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451654.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451654.cif deleted file mode 100644 index faa2509..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451654.cif +++ /dev/null @@ -1,124 +0,0 @@ -############################################################################## -# # -# Co-Er # Er12Co7 # 451654 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451654 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451654 -_database_code_PDF 04-003-1032 - -# Entry summary - -_chemical_formula_structural 'Er~12~ Co~7~' -_chemical_formula_sum 'Co7 Er12' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~12~Co~7~,mP38,14 -_chemical_formula_weight 2419.7 - -# Bibliographic data - -_publ_section_title -'R~12~Co~7~ compounds with R= Gd, Tb, Dy, Ho, Er' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1976 -_journal_volume 32 -_journal_page_first 2697 -_journal_page_last 2699 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.3 -_cell_length_b 11.16 -_cell_length_c 11.0388 -_cell_angle_alpha 90 -_cell_angle_beta 124.28 -_cell_angle_gamma 90 -_cell_volume 844.89 -_cell_formula_units_Z 2 -_space_group_IT_number 14 -_space_group_name_H-M_alt 'P 1 21/c 1' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, 1/2+y, 1/2-z' - 4 'x, 1/2-y, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 4 e 0.0007 0.160 0.3397 1 - Co1 Co 4 e 0.010 0.411 0.094 1 - Er2 Er 4 e 0.2476 0.2027 0.1729 1 - Er3 Er 4 e 0.2671 0.7957 0.0396 1 - Er4 Er 4 e 0.2723 0.4281 0.4137 1 - Er5 Er 4 e 0.3621 0.505 0.1528 1 - Co2 Co 4 e 0.418 0.164 0.471 1 - Co3 Co 4 e 0.591 0.194 0.152 1 - Er6 Er 4 e 0.7737 0.4296 0.1969 1 - Co4 Co 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.51 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier-de Wolff film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 451654 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451794.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451794.cif deleted file mode 100644 index 10af5e9..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/451794.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 451794 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451794 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451794 -_database_code_PDF 04-003-1162 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Synthesis and magnetic properties of R~2~Co~17~N~x~ type interstitial compounds -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1993 -_journal_volume 200 -_journal_page_first L3 -_journal_page_last L6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.12 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.61 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.14 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 451794 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452301.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452301.cif deleted file mode 100644 index 881d9cb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452301.cif +++ /dev/null @@ -1,186 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 452301 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_452301 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 452301 -_database_code_PDF 04-003-1594 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Rare Earth Cobalt Compounds with the AB~3~ Structure' -_journal_coden_ASTM TMSAAB -_journal_name_full 'Trans. Metall. Soc. AIME' -_journal_year 1967 -_journal_volume 239 -_journal_page_first 690 -_journal_page_last 694 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co3 Co 18 h 0.5 0.5 0.083 1 - Er2 Er 6 c 0 0 0.139 1 - Co2 Co 6 c 0 0 0.333 1 - Co1 Co 3 b 0 0 0.5 1 - Er1 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type Norelco -_diffrn_radiation_type 'X-rays, Co Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 1 4.243 6 - 1 0 7 2.701 46 - 0 0 9 2.693 0.5 - 1 1 0 2.491 53 - 0 1 8 2.477 41 - 0 2 1 2.146 43 - 2 0 2 2.12 100 - 0 2 4 2.033 6 - 0 0 12 2.021 12 - 2 0 5 1.97 26 - 0 1 11 1.962 ? - 0 2 7 1.829 11 - 1 0 13 1.712 2 - 0 0 15 1.616 11 - 0 2 10 1.61 1 - 0 1 14 1.606 11 - 2 1 7 1.474 32 - 3 0 0 1.436 48 - 0 2 13 1.41 19 - 1 1 15 1.355 48 - 2 1 10 1.35 29 - 1 2 11 1.311 13 - 3 0 9 1.268 2 - 2 2 0 1.245 55 - -# End of data set 452301 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452411.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452411.cif deleted file mode 100644 index 5531bf8..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/452411.cif +++ /dev/null @@ -1,137 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 452411 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_452411 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 452411 -_database_code_PDF 04-003-1688 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -'Transition element - rare earth compounds with the Cu~5~Ca structure' -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1959 -_journal_volume 12 -_journal_page_first 662 -_journal_page_last 665 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.885 -_cell_length_b 4.885 -_cell_length_c 4.002 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.71 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 452411 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454035.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454035.cif deleted file mode 100644 index 06146e5..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454035.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 454035 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454035 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454035 -_database_code_PDF 04-003-3058 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.5~' -_chemical_formula_sum 'Co4.50 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1268.8 - -# Bibliographic data - -_publ_section_title -; -Magnetic Properties of R~4~Co~3~-Type Intermetallic Compounds of Cobalt with Rare-Earth Metals and Yttrium -; -_journal_coden_ASTM COBAAP -_journal_name_full 'Cobalt Engl. Ed.' -_journal_year 1968 -_journal_volume ? -_journal_issue 39 -_journal_page_first 97 -_journal_page_last 101 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.36 -_cell_length_b 11.36 -_cell_length_c 3.975 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 444.25 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CoI Co 6 h 0.157 0.441 0.25 1 -ErI Er 6 h 0.246 0.225 0.25 1 -ErII Er 6 h 0.515 0.136 0.25 1 -CoII Co 2 c 0.333333 0.666667 0.25 1 -CoIII Co 2 b 0 0 0 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454035 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454260.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454260.cif deleted file mode 100644 index 652fd96..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454260.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 454260 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454260 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454260 -_database_code_PDF 04-003-3273 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -A Study of the Reaction Kinetics for the Formation of Rare Earth-Transition Metal Laves Compounds -; -_journal_coden_ASTM MTTABN -_journal_name_full 'Metall. Trans. A' -_journal_year 1975 -_journal_volume 6 -_journal_page_first 1909 -_journal_page_last 1914 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.144 -_cell_length_b 7.144 -_cell_length_c 7.144 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364.61 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.39 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454260 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454402.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454402.cif deleted file mode 100644 index 2f5f799..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454402.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 454402 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454402 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454402 -_database_code_PDF 04-003-3408 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -High field magnetization of single-crystal \g-phase hydrides HoCo~3~H~4.3~ and ErCo~3~H~4.2~ -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1992 -_journal_volume 117 -_journal_page_first 405 -_journal_page_last 412 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 24.27 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.43 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature 300 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 454402 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454412.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454412.cif deleted file mode 100644 index 73c7435..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454412.cif +++ /dev/null @@ -1,162 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 454412 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454412 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454412 -_database_code_PDF 04-003-3418 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -; -Occurrence of multiaxial spin structures in the rare earth-indium~3~ cubic compounds -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1992 -_journal_volume 116 -_journal_page_first 159 -_journal_page_last 168 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.543 -_cell_length_b 4.543 -_cell_length_c 4.543 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 93.76 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.06 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454412 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454632.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454632.cif deleted file mode 100644 index 2860f5e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454632.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 454632 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454632 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454632 -_database_code_PDF 04-003-3620 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Effect of substitution of Zr and Pr on magnetic properties of R~2~Co~17~ (R= Er, Yb) -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1982 -_journal_volume 30 -_journal_page_first 238 -_journal_page_last 242 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.305 -_cell_length_b 8.305 -_cell_length_c 8.111 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 484.49 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.16 -_cell_measurement_temperature 295 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 454632 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454659.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454659.cif deleted file mode 100644 index 2695390..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454659.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 454659 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454659 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454659 -_database_code_PDF 04-003-3646 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic behavior of Laves phase RCo~2-x~Fe~x~ (R= Ho, Er) compounds and their hydrides -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1981 -_journal_volume 25 -_journal_page_first 299 -_journal_page_last 306 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.53 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454659 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454664.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454664.cif deleted file mode 100644 index 5e4222b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/454664.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 454664 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454664 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454664 -_database_code_PDF 04-003-3651 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic and structural characteristics of some 2:17 rare earth-cobalt systems -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1981 -_journal_volume 24 -_journal_page_first 97 -_journal_page_last 105 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.302 -_cell_length_b 8.302 -_cell_length_c 8.103 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 483.66 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 454664 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456154.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456154.cif deleted file mode 100644 index 92bca91..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456154.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 456154 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456154 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456154 -_database_code_PDF 04-003-4935 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Moment variation in rare earth transition metal C15 compounds of type AFe~2~-ACo~2~, ACo~2~-ANi~2~ -; -_journal_coden_ASTM JPFMAT -_journal_name_full 'J. Phys. F: Met. Phys.' -_journal_year 1971 -_journal_volume 1 -_journal_page_first 679 -_journal_page_last 685 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.154 -_cell_length_b 7.154 -_cell_length_c 7.154 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.14 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456154 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456499.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456499.cif deleted file mode 100644 index e1b7f07..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456499.cif +++ /dev/null @@ -1,138 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 456499 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456499 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456499 -_database_code_PDF 04-003-5249 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -'Structure of cobalt-rare earth alloys near the composition RCo~5~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1974 -_journal_volume 37 -_journal_issue 1 -_journal_page_first 105 -_journal_page_last 109 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.889 -_cell_length_b 4.889 -_cell_length_c 4.004 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.88 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456499 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456504.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456504.cif deleted file mode 100644 index aa7ca72..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456504.cif +++ /dev/null @@ -1,138 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 456504 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456504 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456504 -_database_code_PDF 04-003-5254 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -'Structure of cobalt-rare earth alloys near the composition RCo~5~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1974 -_journal_volume 37 -_journal_issue 1 -_journal_page_first 105 -_journal_page_last 109 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.887 -_cell_length_b 4.887 -_cell_length_c 4.005 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.84 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.26 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456504 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456505.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456505.cif deleted file mode 100644 index 47fab0e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456505.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er # Er0.9Co5.2 ht # 456505 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456505 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456505 -_database_code_PDF 04-003-5255 - -# Entry summary - -_chemical_formula_structural 'Er~0.9~ Co~5.2~' -_chemical_formula_sum 'Co5.2 Er0.9' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 -_chemical_formula_weight 457.0 - -# Bibliographic data - -_publ_section_title -'Structure of cobalt-rare earth alloys near the composition RCo~5~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1974 -_journal_volume 37 -_journal_issue 1 -_journal_page_first 105 -_journal_page_last 109 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.841 -_cell_length_b 4.841 -_cell_length_c 4.038 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 81.95 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Co2 Co 2 e 0 0 0.306 0.100 - Co3 Co 2 c 0.333333 0.666667 0 1 - Er1 Er 1 a 0 0 0 0.900 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.26 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 456505 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456620.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456620.cif deleted file mode 100644 index 682948b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/456620.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 456620 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456620 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456620 -_database_code_PDF 04-003-5363 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic properties of the Er(Co~1-x~Cu~x~)~2~ and Y(Co~1-x~Cu~x~)~2~ compounds -; -_journal_coden_ASTM PHBCDQ -_journal_name_full 'Physica B+C (Amsterdam)' -_journal_year 1988 -_journal_volume 149 -_journal_page_first 352 -_journal_page_last 360 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature 300 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456620 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457166.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457166.cif deleted file mode 100644 index e410fad..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457166.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 457166 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457166 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457166 -_database_code_PDF 04-003-5870 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Magnetization studies on ErCo~3~-hydride and TmCo~3~-hydride' -_journal_coden_ASTM SSCOA4 -_journal_name_full 'Solid State Commun.' -_journal_year 1981 -_journal_volume 37 -_journal_page_first 329 -_journal_page_last 333 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.979 -_cell_length_b 4.979 -_cell_length_c 24.28 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 521.27 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.86 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 457166 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457289.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457289.cif deleted file mode 100644 index e67717b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457289.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 457289 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457289 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457289 -_database_code_PDF 04-003-5981 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) -; -_journal_coden_ASTM SPSSA7 -_journal_name_full 'Sov. Phys. Solid State' -_journal_year 1981 -_journal_volume 23 -_journal_page_first 965 -_journal_page_last 967 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.156 -_cell_length_b 7.156 -_cell_length_c 7.156 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.45 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Co Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 457289 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457293.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457293.cif deleted file mode 100644 index 03f4c97..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457293.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 457293 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457293 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457293 -_database_code_PDF 04-003-5985 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) -; -_journal_coden_ASTM SPSSA7 -_journal_name_full 'Sov. Phys. Solid State' -_journal_year 1981 -_journal_volume 23 -_journal_page_first 965 -_journal_page_last 967 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.071 -_cell_length_b 5.071 -_cell_length_c 12.188 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 271.4 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 9 d 0.5 0 0.5 1 - Er1 Er 6 c 0 0 0.375 1 - Co2 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.47 -_cell_measurement_temperature 32 -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 457293 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457677.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457677.cif deleted file mode 100644 index c107844..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/457677.cif +++ /dev/null @@ -1,165 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 457677 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457677 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457677 -_database_code_PDF 04-003-6343 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Crystal structure of the ordered phase CoIn~3~' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1977 -_journal_volume 22 -_journal_page_first 107 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.829 -_cell_length_b 6.829 -_cell_length_c 7.094 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.83 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(i) In 8 j 0.3458 0.3458 0.25 1 - Co(f) Co 4 f 0.15 0.15 0 1 - In(e) In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used 32 -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.054 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 1 1 4.92 10 - 1 1 1 3.992 8 - 1 2 0 3.054 40 - 1 1 2 2.859 58 - 0 2 2 2.46 44 - 2 2 0 2.415 13 - 1 2 2 2.315 100 - 2 2 1 2.286 2 - 0 1 3 2.234 2 - 0 3 1 2.168 59 - 1 3 0 2.16 ? - 2 2 2 1.996 5 - 0 0 4 1.773 16 - 0 4 0 1.707 2 - 2 2 3 1.689 2 - 2 3 2 1.671 3 - 1 4 0 1.656 3 - 1 4 1 1.613 5 - 0 4 2 1.538 33 - 1 2 4 1.534 ? - 1 4 2 1.501 11 - 2 4 1 1.493 ? - 3 3 2 1.466 16 - 2 2 4 1.429 4 - 1 3 4 1.371 26 - 3 4 0 1.366 ? - 1 1 5 1.361 ? - -# End of data set 457677 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525032.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525032.cif deleted file mode 100644 index 1279282..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525032.cif +++ /dev/null @@ -1,121 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 525032 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525032 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525032 -_database_code_PDF 04-004-0551 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.902 -_cell_length_b 9.191 -_cell_length_c 6.189 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.61 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525032 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525047.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525047.cif deleted file mode 100644 index 2c151bb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525047.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 525047 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525047 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525047 -_database_code_PDF 04-004-0566 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.96 -_cell_length_b 4.96 -_cell_length_c 36.07 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 768.49 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5 0.5 0.111 1 - Co2 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.055 1 - Er2 Er 6 c 0 0 0.149 1 - Co3 Co 6 c 0 0 0.278 1 - Co4 Co 6 c 0 0 0.388 1 - Co5 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.69 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525047 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525063.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525063.cif deleted file mode 100644 index 5cf5c4f..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525063.cif +++ /dev/null @@ -1,127 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 525063 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525063 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525063 -_database_code_PDF 04-004-0582 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.5~' -_chemical_formula_sum 'Co4.5 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1268.8 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.32 -_cell_length_b 11.32 -_cell_length_c 3.967 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 440.24 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 6 h 0.1578 0.4415 0.25 1 - Er1 Er 6 h 0.2457 0.2248 0.25 1 - Er2 Er 6 h 0.5150 0.1360 0.25 1 - Co2 Co 2 c 0.333333 0.666667 0.25 1 - Co3 Co 2 b 0 0 0 0.500 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.57 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525063 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525072.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525072.cif deleted file mode 100644 index cb5d534..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525072.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525072 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525072 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525072 -_database_code_PDF 04-004-0591 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.972 -_cell_length_b 4.972 -_cell_length_c 24.18 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517.67 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525072 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525130.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525130.cif deleted file mode 100644 index 6ba22ed..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525130.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525130 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525130 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525130 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Electronic structure of high-resistance alloys of the V~1-x~Al~x~ system (0 <= x <= 0.4) -; -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1990 -_journal_volume 69 -_journal_issue 3 -_journal_page_first 88 -_journal_page_last 93 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525130 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525132.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525132.cif deleted file mode 100644 index ab6bfd7..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525132.cif +++ /dev/null @@ -1,152 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525132 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525132 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525132 -_database_code_PDF 04-004-0649 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Spontaneous magnetostriction of rare-earth intermetallic compounds RCo~3~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1990 -_journal_volume 69 -_journal_issue 4 -_journal_page_first 85 -_journal_page_last 92 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525132 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525969.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525969.cif deleted file mode 100644 index 4e41f2d..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/525969.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525969 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525969 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525969 -_database_code_PDF 04-004-1372 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Structures cristallines des composes intermetalliques T~2~Co~7~ et TCo~3~ (T= terre rare ou yttrium) -; -_journal_coden_ASTM BUFCAE -_journal_name_full -'Bull. Soc. Fr. Mineral. Cristallogr.' -_journal_year 1965 -_journal_volume 88 -_journal_page_first 580 -_journal_page_last 585 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.979 -_cell_length_b 4.979 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.63 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525969 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526110.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526110.cif deleted file mode 100644 index ad155f2..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526110.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 526110 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_526110 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 526110 -_database_code_PDF 04-004-1507 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Structures cristallines des composes intermetalliques T~2~Co~17~ dans lesquels T est un metal des terres rares ou l'yttrium -; -_journal_coden_ASTM CHDBAN -_journal_name_full 'C. R. Seances Acad. Sci., Ser. B' -_journal_year 1966 -_journal_volume 262 -_journal_page_first 1227 -_journal_page_last 1230 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.317 -_cell_length_b 8.317 -_cell_length_c 8.125 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.73 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.12 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 526110 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526370.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526370.cif deleted file mode 100644 index a5807fb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/526370.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 526370 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_526370 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 526370 -_database_code_PDF 04-004-1751 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Pseudobinary alloys of rare earth metals with 3d metals' -_journal_coden_ASTM 33DSAV -_journal_name_full 'Proc. Rare Earth Res. Conf., 10th' -_journal_year 1973 -_journal_volume 1 -_journal_page_first 301 -_journal_page_last 310 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.178 -_cell_length_b 7.178 -_cell_length_c 7.178 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 369.84 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.24 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 526370 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/527461.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/527461.cif deleted file mode 100644 index e347c26..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/527461.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 527461 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_527461 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 527461 -_database_code_PDF 04-004-2737 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Recent advances in the study of the magnetism of lanthanide intermetallics and their hydrides -; -_journal_coden_ASTM 52TTAR -_journal_name_full -'Proc. Int. Conf. Magn. Rare-Earths Actinides' -_journal_year 1983 -_journal_volume ? -_journal_page_first 1 -_journal_page_last 32 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.302 -_cell_length_b 8.302 -_cell_length_c 8.103 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 483.66 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 527461 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528086.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528086.cif deleted file mode 100644 index a795c9c..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528086.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 528086 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528086 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528086 -_database_code_PDF 04-004-3270 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -; -Factors controlling the occurrence of Laves phases and AB~5~ compounds among transition elements -; -_journal_coden_ASTM TASEA7 -_journal_name_full 'Trans. Am. Soc. Met.' -_journal_year 1961 -_journal_volume 53 -_journal_page_first 479 -_journal_page_last 500 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.96 -_cell_length_b 4.96 -_cell_length_c 3.981 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 84.82 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.04 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528086 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528234.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528234.cif deleted file mode 100644 index b6d2a30..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528234.cif +++ /dev/null @@ -1,162 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn rt # 528234 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528234 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528234 -_database_code_PDF 04-004-3415 - -# Entry summary - -_chemical_formula_structural 'Er In' -_chemical_formula_sum 'Er In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CsCl,cP2,221 -_chemical_formula_weight 282.1 - -# Bibliographic data - -_publ_section_title -; -Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge -; -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1965 -_journal_volume 19 -_journal_page_first 285 -_journal_page_last 286 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.745 -_cell_length_b 3.745 -_cell_length_c 3.745 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 52.52 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 1 b 0.5 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.92 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528234 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528238.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528238.cif deleted file mode 100644 index d5d4e87..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528238.cif +++ /dev/null @@ -1,162 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 528238 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528238 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528238 -_database_code_PDF 04-004-3419 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -; -Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge -; -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1965 -_journal_volume 19 -_journal_page_first 285 -_journal_page_last 286 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.563 -_cell_length_b 4.563 -_cell_length_c 4.563 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.01 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.94 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528238 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528247.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528247.cif deleted file mode 100644 index b366f84..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528247.cif +++ /dev/null @@ -1,197 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 528247 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528247 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528247 -_database_code_PDF 04-004-3428 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Rare earth cobalt compounds with the A~2~B~17~ structure' -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1966 -_journal_volume 21 -_journal_page_first 560 -_journal_page_last 565 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.301 -_cell_length_b 8.301 -_cell_length_c 8.1 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 483.37 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CoIV Co 12 k 0.1667 0.3334 0.0 1 -CoIII Co 12 j 0.0 0.3333 0.25 1 -CoII Co 6 g 0.5 0 0 1 -CoI Co 4 f 0.333333 0.666667 0.61 1 -ErII Er 2 c 0.333333 0.666667 0.25 1 -ErI Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 9.15 -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 1 5.367 2 - 1 1 0 4.144 1 - 1 0 2 3.522 1 - 2 0 1 3.282 3 - 1 1 2 2.888 5 - 2 0 2 2.685 1 - 1 2 1 2.574 3 - 1 0 3 2.525 3 - 3 0 0 2.395 7 - 1 2 2 2.256 2 - 2 0 3 2.156 5 - 2 2 0 2.074 8 - 3 0 2 2.06 8 - 0 0 4 2.026 6 - 1 3 1 1.936 2 - 1 2 3 1.914 5 - 2 2 2 1.846 5 - 1 1 4 1.82 1 - 1 3 2 1.789 1 - 2 0 4 1.764 1 - 4 0 1 1.755 2 - 1 2 4 1.625 1 - 2 3 1 1.615 1 - 1 0 5 1.58 1 - 1 4 0 1.569 1 - 3 0 4 1.547 4 - 2 3 2 1.527 1 - 4 0 3 1.495 1 - 2 0 5 1.477 1 - 1 4 2 1.463 4 - 2 2 4 1.45 6 - 1 3 4 1.421 1 - 5 0 1 1.416 2 - 2 3 3 1.408 4 - 1 2 5 1.392 2 - 3 3 0 1.385 4 - 0 0 6 1.351 1 - 4 0 4 1.343 1 - 2 4 1 1.34 1 - 3 3 2 1.31 7 - 2 4 2 1.288 1 - 1 1 6 1.284 4 - 2 3 4 1.276 1 - 5 0 3 1.266 1 - 1 3 5 1.258 1 - 1 5 2 1.23 1 - 2 4 3 1.214 4 - 4 0 5 1.203 1 - 6 0 0 1.198 8 - -# End of data set 528247 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528462.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528462.cif deleted file mode 100644 index 89878a1..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528462.cif +++ /dev/null @@ -1,307 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 528462 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528462 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528462 -_database_code_PDF 04-004-3619 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Physical and chemical study of interaction in the ternary systems Er-Ru-Fe(Co,Ni) -; -_journal_coden_ASTM RMLYAQ -_journal_name_full 'Russ. Metall.' -_journal_year 1984 -_journal_volume ? -_journal_issue 2 -_journal_page_first 211 -_journal_page_last 213 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.145 -_cell_length_b 7.145 -_cell_length_c 7.145 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364.76 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.38 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528462 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528467.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528467.cif deleted file mode 100644 index 3db1b3a..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/528467.cif +++ /dev/null @@ -1,307 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 528467 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528467 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528467 -_database_code_PDF 04-004-3624 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Interaction of Laves phases formed by erbium and holmium with elements in the iron triad and ruthenium -; -_journal_coden_ASTM RMLYAQ -_journal_name_full 'Russ. Metall.' -_journal_year 1984 -_journal_volume ? -_journal_issue 4 -_journal_page_first 241 -_journal_page_last 242 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.125 -_cell_length_b 7.125 -_cell_length_c 7.125 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 361.71 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.47 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr K' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528467 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530289.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530289.cif deleted file mode 100644 index 5546017..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530289.cif +++ /dev/null @@ -1,160 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 530289 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_530289 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 530289 -_database_code_PDF 04-004-4882 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -'Magnetic Susceptibilities of Rare-Earth-Indium Compounds: PIn~3~' -_journal_coden_ASTM JCPSA6 -_journal_name_full 'J. Chem. Phys.' -_journal_year 1969 -_journal_volume 50 -_journal_page_first 137 -_journal_page_last 141 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.5636 -_cell_length_b 4.5636 -_cell_length_c 4.5636 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.04 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.94 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Philips PW1050' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 530289 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530427.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530427.cif deleted file mode 100644 index cb1294b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530427.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 530427 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_530427 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 530427 -_database_code_PDF 04-004-4998 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Crystal and magnetic structure of Er~2~(Co~x~Fe~1-x~)~17~ compounds' -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1990 -_journal_volume 67 -_journal_page_first 4641 -_journal_page_last 4643 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.3068 -_cell_length_b 8.3068 -_cell_length_c 8.1212 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.31 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co4 Co 12 k 0.169 0.338 0.0217 1 - Co3 Co 12 j -0.0455 0.3277 0.25 1 - Co2 Co 6 g 0.5 0 0 1 - Co1 Co 4 f 0.333333 0.666667 0.5948 1 - Er2 Er 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.2090 -_pd_proc_ls_proof_wR_factor 0.1140 -_refine_ls_R_I_factor ? - -# End of data set 530427 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530650.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530650.cif deleted file mode 100644 index 6837a33..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/530650.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er0.9Co5.2 ht # 530650 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_530650 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 530650 -_database_code_PDF 04-004-5188 - -# Entry summary - -_chemical_formula_structural 'Er~0.85~ Co~5.3~' -_chemical_formula_sum 'Co5.3 Er0.85' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 -_chemical_formula_weight 454.5 - -# Bibliographic data - -_publ_section_title -; -Magnetic and crystallographic properties of some rare earth cobalt compounds with CaZn~5~ structure -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1968 -_journal_volume 39 -_journal_page_first 1717 -_journal_page_last 1720 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.87 -_cell_length_b 4.87 -_cell_length_c 4.002 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.2 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Co2 Co 2 e 0 0 0.306 0.150 - Co3 Co 2 c 0.333333 0.666667 0 1 - Er1 Er 1 a 0 0 0 0.850 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 530650 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531340.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531340.cif deleted file mode 100644 index 0c4a6cb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531340.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 531340 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_531340 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 531340 -_database_code_PDF 04-004-5799 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Synthesis, thermal stability, and structure of hydride phases based on RCo~3~ compounds (where R= rare earth or yttrium) -; -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1979 -_journal_volume 15 -_journal_page_first 627 -_journal_page_last 632 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.977 -_cell_length_b 4.977 -_cell_length_c 24.26 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 531340 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531778.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531778.cif deleted file mode 100644 index b60422e..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/531778.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 531778 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_531778 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 531778 -_database_code_PDF 04-004-6181 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Thermodynamic and structural properties of the rare-earth Co~3~ hydrides' -_journal_coden_ASTM NCSSDY -_journal_name_full 'NATO Conf. Ser. VI' -_journal_year 1983 -_journal_volume 6 -_journal_page_first 103 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 531778 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533671.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533671.cif deleted file mode 100644 index f7121e2..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533671.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 533671 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_533671 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 533671 -_database_code_PDF 04-004-7881 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic Anisotropy and Intersublattice Exchange Interaction in Er~2~(Co~1-x~M~x~)~17~ Intermetallic Compounds -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1978 -_journal_volume 45 -_journal_page_first 71 -_journal_page_last 76 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.326 -_cell_length_b 8.326 -_cell_length_c 8.132 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 488.2 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.09 -_cell_measurement_temperature 293 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 533671 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533726.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533726.cif deleted file mode 100644 index a7852f6..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533726.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 533726 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_533726 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 533726 -_database_code_PDF 04-004-7932 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetoelastic Properties of (Rare-Earth)-Co~2~ Compounds. I. Exchange-Striction -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1976 -_journal_volume 33 -_journal_page_first 483 -_journal_page_last 489 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.53 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type Philips -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 533726 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533744.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533744.cif deleted file mode 100644 index 062018b..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/533744.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 533744 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_533744 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 533744 -_database_code_PDF 04-004-7950 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic Characteristics and Lattice Constants of Some Pseudobinary Intermetallic Compounds of the Type R~2~T~17~ -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1974 -_journal_volume 23 -_journal_page_first K15 -_journal_page_last K18 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.33 -_cell_length_b 8.33 -_cell_length_c 8.13 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 488.55 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.08 -_cell_measurement_temperature 298 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 533744 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/534196.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/534196.cif deleted file mode 100644 index fcd93b2..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/534196.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 534196 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534196 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534196 -_database_code_PDF 04-004-8358 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Magnetic behaviour of \g-phase hydrides RCo~3~H~4~ in high magnetic fields' -_journal_coden_ASTM PHYBE3 -_journal_name_full 'Phys. B (Amsterdam)' -_journal_year 1993 -_journal_volume 190 -_journal_page_first 315 -_journal_page_last 326 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 24.27 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.43 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 534196 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542248.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542248.cif deleted file mode 100644 index e08c54d..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542248.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 542248 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_542248 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 542248 -_database_code_PDF 04-005-4959 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'The crystal structures of R~2~Co~17~ intermetallic compounds' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1973 -_journal_volume 29 -_journal_page_first 2502 -_journal_page_last 2507 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.3126 -_cell_length_b 8.3126 -_cell_length_c 8.1306 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.55 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.12 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 542248 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542270.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542270.cif deleted file mode 100644 index e0ee2e5..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/542270.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 542270 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_542270 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 542270 -_database_code_PDF 04-005-4980 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.5~' -_chemical_formula_sum 'Co4.5 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1268.8 - -# Bibliographic data - -_publ_section_title -; -Structure cristalline des composes intermetalliques T~4~Co~3~ (T= Y, Gd, Tb, Dy, Ho, Er et Tm) -; -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1969 -_journal_volume 25 -_journal_page_first 710 -_journal_page_last 713 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.352 -_cell_length_b 11.352 -_cell_length_c 3.973 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 443.4 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 6 h 0.1578 0.4415 0.25 1 - Er1 Er 6 h 0.2457 0.2248 0.25 1 - Er2 Er 6 h 0.5150 0.1360 0.25 1 - Co2 Co 2 c 0.333333 0.666667 0.25 1 - Co3 Co 2 b 0 0 0 0.500 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.50 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 542270 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546194.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546194.cif deleted file mode 100644 index 879d0eb..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546194.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 546194 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_546194 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 546194 -_database_code_PDF 04-005-7135 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Magnetostriction in Some Rare-Earth-Co~3~ Compounds' -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1980 -_journal_volume 61 -_journal_page_first 537 -_journal_page_last 541 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.97 -_cell_length_b 4.97 -_cell_length_c 24.2 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517.7 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.93 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 546194 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546459.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546459.cif deleted file mode 100644 index a1b4d20..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/546459.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 546459 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_546459 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 546459 -_database_code_PDF 04-005-7300 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Hydride Phases Based on Intermetallic Compounds with a Laves phase Structure Formed by Yttrium, Lanthanum, and the Lanthanides with the Metals of the Iron Triads -; -_journal_coden_ASTM RJICAQ -_journal_name_full 'Russ. J. Inorg. Chem.' -_journal_year 1979 -_journal_volume 24 -_journal_page_first 1130 -_journal_page_last 1132 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.139 -_cell_length_b 7.139 -_cell_length_c 7.139 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 363.8 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 546459 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/554971.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/554971.cif deleted file mode 100644 index a712fe8..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/554971.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 554971 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554971 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554971 -_database_code_PDF 04-006-3758 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Effects of substitution of chromium and nickel on the magnetic properties of Er~2~Co~17~ and Sm~2~Co~17~ -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1979 -_journal_volume 50 -_journal_page_first 2324 -_journal_page_last 2326 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.272 -_cell_length_b 8.272 -_cell_length_c 8.093 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 479.6 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 554971 - diff --git a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/555230.cif b/tests/data/system/20240531_ErCoIn_ternary_binary_backup/555230.cif deleted file mode 100644 index 0bb9bae..0000000 --- a/tests/data/system/20240531_ErCoIn_ternary_binary_backup/555230.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 555230 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_555230 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 555230 -_database_code_PDF 04-006-3995 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Field induced magnetic phase transition and magnetostriction in ErCo~3~, HoCo~3~ and Nd~2~Co~7~ single crystals -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1992 -_journal_volume 111 -_journal_page_first 83 -_journal_page_last 89 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 24.27 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.4 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 555230 - diff --git a/tests/test_main.py b/tests/test_main.py deleted file mode 100644 index 00bd088..0000000 --- a/tests/test_main.py +++ /dev/null @@ -1,45 +0,0 @@ -# import pytest - -# @pytest.mark.slow -# def test_20240611_binary_2_unique_elements(): -# # 20240611_binary_2_unique_elements -# dir_path = "tests/data/20240611_binary_2_unique_elements" -# system_analysis.generate_site_data(dir_path) -# system_analysis.conduct_system_analysis(dir_path) -# coordination.process_each_folder(dir_path) - - -# @pytest.mark.slow -# def test_20240611_binary_3_unique_elements(): -# # 20240611_binary_3_unique_elements -# dir_path = "tests/data/20240611_binary_3_unique_elements" -# system_analysis.generate_site_data(dir_path) -# system_analysis.conduct_system_analysis(dir_path) -# coordination.process_each_folder(dir_path) - - -# @pytest.mark.now -# def test_20240611_ternary_binary_combined(): -# # 20240611_ternary_binary_combined -# dir_path = "tests/data/20240611_ternary_binary_combined" -# # system_analysis.generate_site_data(dir_path) -# system_analysis.conduct_system_analysis(dir_path) -# # coordination.process_each_folder(dir_path) - - -# @pytest.mark.slow -# def test_20240612_ternary_only(): -# # 20240612_ternary_only -# dir_path = "tests/data/20240612_ternary_only" -# system_analysis.generate_site_data(dir_path) -# system_analysis.conduct_system_analysis(dir_path) -# coordination.process_each_folder(dir_path) - - -# @pytest.mark.slow -# def test_20240531_ErCoIn_ternary_binary(): -# # 20240531_ErCoIn_ternary_binary (~160 files) -# dir_path = "tests/data/20240531_ErCoIn_ternary_binary" -# system_analysis.generate_site_data(dir_path) -# system_analysis.conduct_system_analysis(dir_path) -# coordination.process_each_folder(dir_path) From 84d91a1121147c39aab76dea87341f1ca88d9149 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 14:21:05 -0400 Subject: [PATCH 24/35] Refactor prompt --- .../1007785.cif | 143 ------ .../1009466.cif | 159 ------- .../1014403.cif | 303 ------------- .../1023040.cif | 303 ------------- .../1122706.cif | 153 ------- .../1140826.cif | 130 ------ .../1142399.cif | 306 ------------- .../1142400.cif | 306 ------------- .../1144392.cif | 304 ------------- .../1147836.cif | 130 ------ .../1152569.cif | 148 ------ .../1152570.cif | 124 ----- .../1216492.cif | 142 ------ .../1216494.cif | 303 ------------- .../1228559.cif | 303 ------------- .../1229705.cif | 139 ------ .../1233938.cif | 140 ------ .../1234747.cif | 135 ------ 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cif-backup-files/20240307_histogram_test/554324.cif delete mode 100644 cif-backup-files/20240325_Sn_label_test/1200981.cif delete mode 100644 core/coordination/environment_output.py delete mode 100644 site_element_pair_data.json delete mode 100644 site_site_pair_data.json diff --git a/20240531_ErCoIn_ternary_binary_backup/1007785.cif b/20240531_ErCoIn_ternary_binary_backup/1007785.cif deleted file mode 100644 index 9f240ef..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1007785.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1007785 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1007785 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1007785 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Representatives of the Th~2~Ni~17~ and Th~2~Zn~17~ structure types in the (Y,Tb-Lu)-Co-Ga systems -; -_journal_coden_ASTM ICCIC8 -_journal_name_full -'Abstr. 8th Int. Conf. Crystal Chem. Intermet. Compd.' -_journal_year 2002 -_journal_volume ? -_journal_page_first 78 -_journal_page_last ? -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.319 -_cell_length_b 8.319 -_cell_length_c 8.136 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.6 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1007785 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1009466.cif b/20240531_ErCoIn_ternary_binary_backup/1009466.cif deleted file mode 100644 index 32e053e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1009466.cif +++ /dev/null @@ -1,159 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 1009466 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1009466 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1009466 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -; -Sections of ternary diagrams rare earths-indium-tin of R(In~1-x~Sn~x~)~3~ composition -; -_journal_coden_ASTM JTHEA9 -_journal_name_full 'J. Therm. Anal.' -_journal_year 1988 -_journal_volume 34 -_journal_page_first 519 -_journal_page_last 522 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.565 -_cell_length_b 4.565 -_cell_length_c 4.565 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.1 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1009466 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1014403.cif b/20240531_ErCoIn_ternary_binary_backup/1014403.cif deleted file mode 100644 index a844112..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1014403.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1014403 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1014403 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1014403 -_database_code_PDF 04-013-0066 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Co magnetism and the order of the magnetic transition in Er~1-x~Gd~x~Co~2~ Laves phases -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2006 -_journal_volume 99 -_journal_page_first 1 -_journal_page_last 3 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1014403 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1023040.cif b/20240531_ErCoIn_ternary_binary_backup/1023040.cif deleted file mode 100644 index c0d6d25..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1023040.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1023040 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1023040 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1023040 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Effect of transition element substitution on the amorphization temperature in the ErCo~2~ C15 Laves compound -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1994 -_journal_volume 209 -_journal_page_first L5 -_journal_page_last L8 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.154 -_cell_length_b 7.154 -_cell_length_c 7.154 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1023040 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1122706.cif b/20240531_ErCoIn_ternary_binary_backup/1122706.cif deleted file mode 100644 index 9ba1080..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1122706.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 1122706 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1122706 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1122706 -_database_code_PDF 04-013-0698 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Directional metal-hydrogen bonding in interstitial hydrides. III. Structural study of ErCo~3~D~x~ (0 <= x <= 4.3) -; -_journal_coden_ASTM JSSCBI -_journal_name_full 'J. Solid State Chem.' -_journal_year 2006 -_journal_volume 179 -_journal_page_first 1041 -_journal_page_last 1052 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.9781 -_cell_length_b 4.9781 -_cell_length_c 24.2459 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.4 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co3 Co 18 h 0.503 0.497 0.08106 1 - Er2 Er 6 c 0 0 0.14016 1 - Co2 Co 6 c 0 0 0.3334 1 - Co1 Co 3 b 0 0 0.5 1 - Er1 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Co Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.027 -_pd_proc_ls_proof_wR_factor 0.035 -_refine_ls_R_I_factor 0.049 - -# End of data set 1122706 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1140826.cif b/20240531_ErCoIn_ternary_binary_backup/1140826.cif deleted file mode 100644 index ab92b15..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1140826.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er8CoIn3 # 1140826 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1140826 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1140826 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~8~ Co In~3~' -_chemical_formula_sum 'Co Er8 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 -_chemical_formula_weight 1741.5 - -# Bibliographic data - -_publ_section_title -'The crystal structure of new ternary rare-earth rich indides RE~8~CoIn~3~' -_journal_coden_ASTM ICCI12 -_journal_name_full -'Abstr. 12th Int. Conf. Crystal Chem. Intermet. Compd.' -_journal_year 2013 -_journal_volume ? -_journal_page_first 114 -_journal_page_last ? -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 10.2374 -_cell_length_b 10.2374 -_cell_length_c 6.8759 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 624.1 -_cell_formula_units_Z 2 -_space_group_IT_number 186 -_space_group_name_H-M_alt 'P 63 m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, 1/2+z' - 5 '-x, -y, 1/2+z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, 1/2+z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, 1/2+z' - 12 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 6 c 0.1639 0.8361 0.245 1 - Er1 Er 6 c 0.465 0.535 0.002 1 - Er2 Er 6 c 0.8294 0.1706 0.215 1 - Er3 Er 2 b 0.333333 0.666667 0.379 1 - Co1 Co 2 b 0.333333 0.666667 0.778 1 - Er4 Er 2 a 0 0 0.0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1140826 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1142399.cif b/20240531_ErCoIn_ternary_binary_backup/1142399.cif deleted file mode 100644 index 56df5bd..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1142399.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1142399 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1142399 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1142399 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2015 -_journal_volume 632 -_journal_page_first 30 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1561 -_cell_length_b 7.1561 -_cell_length_c 7.1561 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type PANalytical -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0251 -_pd_proc_ls_proof_wR_factor 0.0319 -_refine_ls_R_I_factor ? - -# End of data set 1142399 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1142400.cif b/20240531_ErCoIn_ternary_binary_backup/1142400.cif deleted file mode 100644 index baa9f31..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1142400.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1142400 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1142400 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1142400 -_database_code_PDF 04-021-0182 - -# Entry summary - -_chemical_formula_structural 'Er~0.97~ Co~2~' -_chemical_formula_sum 'Co2 Er0.95' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 280.1 - -# Bibliographic data - -_publ_section_title -; -Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2015 -_journal_volume 632 -_journal_page_first 30 -_journal_page_last 36 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1473 -_cell_length_b 7.1473 -_cell_length_c 7.1473 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 0.951 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.19 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type PANalytical -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0148 -_pd_proc_ls_proof_wR_factor 0.0193 -_refine_ls_R_I_factor ? - -# End of data set 1142400 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1144392.cif b/20240531_ErCoIn_ternary_binary_backup/1144392.cif deleted file mode 100644 index 1382ecd..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1144392.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1144392 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1144392 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1144392 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -X-ray magnetic circular dichroism study of the decoupling of the magnetic ordering of the Er and Co sublattices in Er~1-x~Y~x~Co~2~ systems -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2007 -_journal_volume 75 -_journal_page_first 1 -_journal_page_last 11 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1144392 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1147836.cif b/20240531_ErCoIn_ternary_binary_backup/1147836.cif deleted file mode 100644 index 046d7a7..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1147836.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 1147836 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1147836 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1147836 -_database_code_PDF 04-025-2813 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.72~' -_chemical_formula_sum 'Co4.72 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1281.7 - -# Bibliographic data - -_publ_section_title -; -Tb~3~Pd~2~, Er~3~Pd~2~ and Er~6~Co~5-x~: Structural variations and bonding in rare-earth-richer binary intermetallics -; -_journal_coden_ASTM ACSCGG -_journal_name_full 'Acta Crystallogr. C' -_journal_year 2018 -_journal_volume 74 -_journal_page_first 991 -_journal_page_last 996 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.3625 -_cell_length_b 11.3625 -_cell_length_c 3.974 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 444.3 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co4 Co 6 h 0.15906 0.4416 0.25 1 - Er2 Er 6 h 0.24691 0.22593 0.25 1 - Er1 Er 6 h 0.51457 0.13454 0.25 1 - Co3 Co 2 c 0.333333 0.666667 0.25 1 - Co5 Co 2 b 0 0 0 0.72 - - -_exptl_crystal_colour 'gray dark' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.58 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used 8766 -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 8766 -_diffrn_reflns_theta_min 2.07 -_diffrn_reflns_theta_max 29.61 -_exptl_absorpt_coefficient_mu 64.433 -_exptl_absorpt_correction_type empirical -_computing_structure_solution 'direct methods, Fourier synthesis' -_refine_ls_number_parameters 25 -_refine_ls_number_reflns 434 -_refine_ls_R_factor_gt 0.0355 -_refine_ls_wR_factor_gt 0.0813 - -# End of data set 1147836 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1152569.cif b/20240531_ErCoIn_ternary_binary_backup/1152569.cif deleted file mode 100644 index f61179c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1152569.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 rt # 1152569 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1152569 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1152569 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 - -# Bibliographic data - -_publ_section_title -; -Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ -; -_journal_coden_ASTM ZKCMAJ -_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' -_journal_year 2022 -_journal_volume 237 -_journal_page_first 239 -_journal_page_last 248 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.2995 -_cell_length_b 9.4049 -_cell_length_c 17.858 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 890.1 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 16 g 0.125 0.125 0.0369 1 - Co Co 16 g 0.125 0.125 0.49686 1 - In1 In 16 f 0.125 0.46466 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.61 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADIVARI' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 1765 -_diffrn_reflns_theta_min 4.56 -_diffrn_reflns_theta_max 33.69 -_exptl_absorpt_coefficient_mu 27.4 -_exptl_absorpt_correction_type analytical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 17 -_refine_ls_number_reflns 300 -_refine_ls_R_factor_gt 0.0226 -_refine_ls_wR_factor_gt 0.0555 - -# End of data set 1152569 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1152570.cif b/20240531_ErCoIn_ternary_binary_backup/1152570.cif deleted file mode 100644 index eb5e07d..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1152570.cif +++ /dev/null @@ -1,124 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 lt # 1152570 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1152570 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1152570 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CoIn~2~,mS24,15 -_chemical_formula_weight 288.6 - -# Bibliographic data - -_publ_section_title -; -Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ -; -_journal_coden_ASTM ZKCMAJ -_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' -_journal_year 2022 -_journal_volume 237 -_journal_page_first 239 -_journal_page_last 248 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.337 -_cell_length_b 5.2691 -_cell_length_c 10.0074 -_cell_angle_alpha 90 -_cell_angle_beta 117.803 -_cell_angle_gamma 90 -_cell_volume 435.5 -_cell_formula_units_Z 8 -_space_group_IT_number 15 -_space_group_name_H-M_alt 'C 1 2/c 1' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, y, 1/2-z' - 4 'x, -y, 1/2+z' - 5 '1/2+x, 1/2+y, z' - 6 '1/2-x, 1/2-y, -z' - 7 '1/2-x, 1/2+y, 1/2-z' - 8 '1/2+x, 1/2-y, 1/2+z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 f 0.08489 0.1331 0.42616 1 - Co Co 8 f 0.13525 0.36633 0.00649 1 - In1 In 8 f 0.34198 0.11943 0.25431 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.80 -_cell_measurement_temperature 90 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 90 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADIVARI' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 7500 -_diffrn_reflns_theta_min 4.59 -_diffrn_reflns_theta_max 33.34 -_exptl_absorpt_coefficient_mu 28.1 -_exptl_absorpt_correction_type analytical -_computing_structure_solution 'charge flipping, Fourier synthesis' -_refine_ls_number_parameters 30 -_refine_ls_number_reflns 738 -_refine_ls_R_factor_gt 0.0162 -_refine_ls_wR_factor_gt 0.0362 - -# End of data set 1152570 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1216492.cif b/20240531_ErCoIn_ternary_binary_backup/1216492.cif deleted file mode 100644 index 64c5c32..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1216492.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1216492 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1216492 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1216492 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2007 -_journal_volume 442 -_journal_page_first 17 -_journal_page_last 21 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.322 -_cell_length_b 8.322 -_cell_length_c 8.124 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 487.3 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1216492 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1216494.cif b/20240531_ErCoIn_ternary_binary_backup/1216494.cif deleted file mode 100644 index 11b992f..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1216494.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1216494 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1216494 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1216494 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2007 -_journal_volume 442 -_journal_page_first 17 -_journal_page_last 21 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1559 -_cell_length_b 7.1559 -_cell_length_c 7.1559 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.4 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1216494 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1228559.cif b/20240531_ErCoIn_ternary_binary_backup/1228559.cif deleted file mode 100644 index 6277bc7..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1228559.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1228559 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1228559 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1228559 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Low-temperature transport and crystallographic studies of Er(Co~1-x~Si~x~)~2~ and Er(Co~1-x~Ge~x~)~2~ -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2002 -_journal_volume 345 -_journal_page_first 54 -_journal_page_last 58 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.153 -_cell_length_b 7.153 -_cell_length_c 7.153 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1228559 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1229705.cif b/20240531_ErCoIn_ternary_binary_backup/1229705.cif deleted file mode 100644 index c2d20e2..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1229705.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er11Co4In9 # 1229705 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1229705 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1229705 -_database_code_PDF 04-019-1655 - -# Entry summary - -_chemical_formula_structural 'Er~11~ Co~4~ In~9~' -_chemical_formula_sum 'Co4 Er11 In9' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 -_chemical_formula_weight 3109.0 - -# Bibliographic data - -_publ_section_title -; -R~11~Co~4~In~9~ (R= Gd, Tb, Dy, Ho, Er) - The first representatives of Nd~11~Pd~4~In~9~ structure type in R-Co-In systems -; -_journal_coden_ASTM VLDUAB -_journal_name_full -'Visn. Lviv. Derzh. Univ., Ser. Khim.' -_journal_year 2012 -_journal_volume 53 -_journal_page_first 127 -_journal_page_last 132 -_journal_language Ukrainian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 14.257 -_cell_length_b 21.4 -_cell_length_c 3.568 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1088.6 -_cell_formula_units_Z 2 -_space_group_IT_number 65 -_space_group_name_H-M_alt 'C m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, z' - 10 '1/2-x, 1/2-y, -z' - 11 '1/2-x, 1/2-y, z' - 12 '1/2-x, 1/2+y, -z' - 13 '1/2-x, 1/2+y, z' - 14 '1/2+x, 1/2-y, -z' - 15 '1/2+x, 1/2-y, z' - 16 '1/2+x, 1/2+y, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 q 0.10262 0.26486 0.5 1 - In2 In 8 q 0.14713 0.07025 0.5 1 - Co1 Co 8 q 0.34731 0.1012 0.5 1 - Er1 Er 8 p 0.2405 0.17214 0 1 - Er2 Er 4 i 0 0.16091 0 1 - Er3 Er 4 i 0 0.37218 0 1 - Er4 Er 4 g 0.30755 0 0 1 - In3 In 2 c 0.5 0 0.5 1 - Er5 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1229705 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1233938.cif b/20240531_ErCoIn_ternary_binary_backup/1233938.cif deleted file mode 100644 index 99b8650..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1233938.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er10Co9In20 # 1233938 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1233938 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1233938 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~10~ Co~9~ In~20~' -_chemical_formula_sum 'Co9 Er10 In20' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 -_chemical_formula_weight 4499.4 - -# Bibliographic data - -_publ_section_title -'Crystal structures of the R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' -_journal_coden_ASTM ICCIC6 -_journal_name_full -'Abstr. 6th Int. Conf. Crystal Chem. Intermet. Compd.' -_journal_year 1995 -_journal_volume ? -_journal_page_first 72 -_journal_page_last ? -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 13.232 -_cell_length_b 13.232 -_cell_length_c 9.113 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1595.6 -_cell_formula_units_Z 2 -_space_group_IT_number 129 -_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, z' - 7 '1/2-y, x, z' - 8 '-y, -x, -z' - 9 '-y, 1/2+x, -z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, -z' - 14 '1/2+y, 1/2+x, -z' - 15 'y, 1/2-x, z' - 16 'y, x, z' -loop_ - _atom_type_symbol - Er - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er4 Er 8 j 0.0462 0.0462 0.2335 1 - Co3 Co 8 j 0.0948 0.0948 0.6004 1 - In5 In 8 j 0.6178 0.6178 0.0899 1 - Co2 Co 8 i 0.25 0.0273 0.0895 1 - In3 In 8 i 0.25 0.0831 0.4062 1 - Er3 Er 8 i 0.25 0.5276 0.733 1 - In4 In 8 i 0.25 0.6346 0.2655 1 - In1 In 8 h 0.403 0.597 0.5 1 - In2 In 8 g 0.3793 0.6207 0 1 - Er1 Er 2 c 0.25 0.25 0.1401 1 - Er2 Er 2 c 0.25 0.25 0.6688 1 - Co1 Co 2 b 0.75 0.25 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type DRON-4.07 -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor 0.0296 - -# End of data set 1233938 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1234747.cif b/20240531_ErCoIn_ternary_binary_backup/1234747.cif deleted file mode 100644 index ff0fdb3..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1234747.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er8CoIn3 # 1234747 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1234747 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1234747 -_database_code_PDF 04-022-0674 - -# Entry summary - -_chemical_formula_structural 'Er~8~ Co In~3~' -_chemical_formula_sum 'Co Er8 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 -_chemical_formula_weight 1741.5 - -# Bibliographic data - -_publ_section_title -; -Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound -; -_journal_coden_ASTM CEJCAZ -_journal_name_full 'Cent. Eur. J. Chem.' -_journal_year 2013 -_journal_volume 11 -_journal_page_first 604 -_journal_page_last 609 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 10.2374 -_cell_length_b 10.2374 -_cell_length_c 6.8759 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 624.08 -_cell_formula_units_Z 2 -_space_group_IT_number 186 -_space_group_name_H-M_alt 'P 63 m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, 1/2+z' - 5 '-x, -y, 1/2+z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, 1/2+z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, 1/2+z' - 12 'y, x, 1/2+z' -loop_ - _atom_type_symbol - In - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 6 c 0.1637 0.8363 0.258 1 - Er1 Er 6 c 0.4676 0.5324 0.016 1 - Er2 Er 6 c 0.8233 0.1767 0.222 1 - Er3 Er 2 b 0.333333 0.666667 0.398 1 - Co Co 2 b 0.333333 0.666667 0.796 1 - Er4 Er 2 a 0 0 0.0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADI P' -_diffrn_radiation_type 'X-rays, Cu Ka1' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 5 -_diffrn_reflns_theta_max 55 -_pd_proc_2theta_range_min 10 -_pd_proc_2theta_range_max 110 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0434 -_pd_proc_ls_proof_wR_factor 0.0489 -_refine_ls_R_I_factor 0.0292 - -# End of data set 1234747 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1234748.cif b/20240531_ErCoIn_ternary_binary_backup/1234748.cif deleted file mode 100644 index a882038..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1234748.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 1234748 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1234748 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1234748 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound -; -_journal_coden_ASTM CEJCAZ -_journal_name_full 'Cent. Eur. J. Chem.' -_journal_year 2013 -_journal_volume 11 -_journal_page_first 604 -_journal_page_last 609 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.99 -_cell_length_b 4.99 -_cell_length_c 24.28 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 523.6 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.82 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1234748 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1234749.cif b/20240531_ErCoIn_ternary_binary_backup/1234749.cif deleted file mode 100644 index 05b4b2b..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1234749.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCo2.68In0.32 # 1234749 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1234749 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1234749 -_database_code_PDF 04-020-2183 - -# Entry summary - -_chemical_formula_structural 'Er Co~2.68~ In~0.32~' -_chemical_formula_sum 'Co2.68 Er In0.32' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 361.9 - -# Bibliographic data - -_publ_section_title -; -Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound -; -_journal_coden_ASTM CEJCAZ -_journal_name_full 'Cent. Eur. J. Chem.' -_journal_year 2013 -_journal_volume 11 -_journal_page_first 604 -_journal_page_last 609 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.97 -_cell_length_b 4.97 -_cell_length_c 24.17 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Co1A Co 18 h 0.5002 0.4998 0.0829 0.893 -In1B In 18 h 0.5002 0.4998 0.0829 0.107 -Er1 Er 6 c 0 0 0.1414 1 -Co2A Co 6 c 0 0 0.3336 0.893 -In2B In 6 c 0 0 0.3336 0.107 -Co3A Co 3 b 0 0 0.5 0.893 -In3B In 3 b 0 0 0.5 0.107 -Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.46 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1234749 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1241939.cif b/20240531_ErCoIn_ternary_binary_backup/1241939.cif deleted file mode 100644 index a1947e4..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1241939.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1241939 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1241939 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1241939 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Hydrogen sorption properties of some RM~2-x~M~x~' and RM~2-x~Al~x~ (R= Y, Gd, Tb, Er, Ho; M= Mn, Fe, Co, Ni) Laves phase ternary compounds -; -_journal_coden_ASTM CCACAA -_journal_name_full 'Croat. Chem. Acta' -_journal_year 2009 -_journal_volume 82 -_journal_page_first 469 -_journal_page_last 476 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1559 -_cell_length_b 7.1559 -_cell_length_c 7.1559 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.4 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1241939 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1350124.cif b/20240531_ErCoIn_ternary_binary_backup/1350124.cif deleted file mode 100644 index 2e5d663..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1350124.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350124 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350124 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350124 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co1.97 Er0.99' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.159 -_cell_length_b 7.159 -_cell_length_c 7.159 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.9 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.986 - Er Er 8 b 0.375 0.375 0.375 0.986 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350124 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1350125.cif b/20240531_ErCoIn_ternary_binary_backup/1350125.cif deleted file mode 100644 index 93babe3..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1350125.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350125 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350125 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350125 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.96~ Co~2~' -_chemical_formula_sum 'Co1.97 Er0.96' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 278.4 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.155 -_cell_length_b 7.155 -_cell_length_c 7.155 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.987 - Er Er 8 b 0.375 0.375 0.375 0.957 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350125 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1350126.cif b/20240531_ErCoIn_ternary_binary_backup/1350126.cif deleted file mode 100644 index bd907c9..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1350126.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350126 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350126 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350126 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.94~ Co~2~' -_chemical_formula_sum 'Co1.98 Er0.94' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 275.1 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.154 -_cell_length_b 7.154 -_cell_length_c 7.154 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.988 - Er Er 8 b 0.375 0.375 0.375 0.936 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.98 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350126 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1350127.cif b/20240531_ErCoIn_ternary_binary_backup/1350127.cif deleted file mode 100644 index c0fa4bb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1350127.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350127 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350127 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350127 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.92~ Co~2~' -_chemical_formula_sum 'Co1.99 Er0.90' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 271.7 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.155 -_cell_length_b 7.155 -_cell_length_c 7.155 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.993 - Er Er 8 b 0.375 0.375 0.375 0.904 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.86 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350127 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1350128.cif b/20240531_ErCoIn_ternary_binary_backup/1350128.cif deleted file mode 100644 index 8c85345..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1350128.cif +++ /dev/null @@ -1,313 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1350128 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1350128 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1350128 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.85~ Co~2~' -_chemical_formula_sum 'Co1.73 Er0.83' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 260.0 - -# Bibliographic data - -_publ_section_title -; -Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency -; -_journal_coden_ASTM APAMFC -_journal_name_full 'Appl. Phys. A' -_journal_year 2021 -_journal_volume 127 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 0.865 - Er Er 8 b 0.375 0.375 0.375 0.832 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.45 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54178 -_pd_proc_wavelength 1.54178 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Bruker AXS D8' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54178 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 10 -_diffrn_reflns_theta_max 40 -_pd_proc_2theta_range_min 20 -_pd_proc_2theta_range_max 80 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1350128 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1410412.cif b/20240531_ErCoIn_ternary_binary_backup/1410412.cif deleted file mode 100644 index 3a7658a..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1410412.cif +++ /dev/null @@ -1,132 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1410412 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1410412 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1410412 -_database_code_PDF 04-010-4722 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -; -Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ -; -_journal_coden_ASTM JSSCBI -_journal_name_full 'J. Solid State Chem.' -_journal_year 2002 -_journal_volume 165 -_journal_page_first 100 -_journal_page_last 110 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.8343 -_cell_length_b 6.8343 -_cell_length_c 7.0922 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 331.3 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 8 j 0.3454 0.3454 0.2551 1 - Co Co 4 f 0.15 0.15 0 1 - In1 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.71073 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Siemens SMART' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 3109 -_diffrn_reflns_theta_min 4.15 -_diffrn_reflns_theta_max 31.5 -_exptl_absorpt_coefficient_mu 25.237 -_exptl_absorpt_correction_type spherical -_computing_structure_solution 'direct methods, Fourier synthesis' -_refine_ls_number_parameters ? -_refine_ls_number_reflns 275 -_refine_ls_R_factor_gt 0.0287 -_refine_ls_wR_factor_gt 0.0605 - -# End of data set 1410412 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1421162.cif b/20240531_ErCoIn_ternary_binary_backup/1421162.cif deleted file mode 100644 index 66de110..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1421162.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 1421162 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1421162 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1421162 -_database_code_PDF 04-013-4430 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 -_chemical_melting_point 1636 - -# Bibliographic data - -_publ_section_title -'Single Crystal Structure Investigation of Some Phases in Er-Co-Si System' -_journal_coden_ASTM VLDUAB -_journal_name_full -'Visn. Lviv. Derzh. Univ., Ser. Khim.' -_journal_year 2006 -_journal_volume 47 -_journal_page_first 41 -_journal_page_last 46 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.97 -_cell_length_b 4.97 -_cell_length_c 35.91 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 768.2 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5006 0.4994 0.1096 1 - Co2 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.0519 1 - Er2 Er 6 c 0 0 0.1486 1 - Co3 Co 6 c 0 0 0.2782 1 - Co4 Co 6 c 0 0 0.3882 1 - Co5 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour 'gray dark' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.69 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 4.77 -_diffrn_reflns_theta_max 25.12 -_exptl_absorpt_coefficient_mu 54.261 -_exptl_absorpt_correction_type 'analytical and empirical' -_computing_structure_solution 'direct methods' -_refine_ls_number_parameters 25 -_refine_ls_number_reflns 203 -_refine_ls_R_factor_gt 0.0483 -_refine_ls_wR_factor_gt 0.1219 - -# End of data set 1421162 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1531509.cif b/20240531_ErCoIn_ternary_binary_backup/1531509.cif deleted file mode 100644 index 6be37c6..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1531509.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1531509 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1531509 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1531509 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic and magnetoelastic anomalies of an Er~2~Co~17~ single crystal in high magnetic fields -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2011 -_journal_volume 83 -_journal_page_first 1 -_journal_page_last 9 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.32 -_cell_length_b 8.32 -_cell_length_c 8.121 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.12 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1531509 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1538436.cif b/20240531_ErCoIn_ternary_binary_backup/1538436.cif deleted file mode 100644 index 5727361..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1538436.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 1538436 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1538436 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1538436 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type RuIn~3~,tP16,118 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -; -The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds -; -_journal_coden_ASTM MATEG9 -_journal_name_full Materials -_journal_year 2020 -_journal_volume 13 -_journal_page_first 1 -_journal_page_last 22 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.817 -_cell_length_b 6.817 -_cell_length_c 7.088 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 329.4 -_cell_formula_units_Z 4 -_space_group_IT_number 118 -_space_group_name_H-M_alt 'P -4 n 2' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2+z' - 3 '-x, -y, z' - 4 '1/2-y, 1/2-x, 1/2-z' - 5 '-y, x, -z' - 6 '1/2+x, 1/2-y, 1/2+z' - 7 '1/2+y, 1/2+x, 1/2-z' - 8 'y, -x, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 i 0.343 0.149 0.509 1 - Co1 Co 4 f 0.15 0.35 0.25 1 - In2 In 4 e 0 0 0.237 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.13 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1538436 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1604832.cif b/20240531_ErCoIn_ternary_binary_backup/1604832.cif deleted file mode 100644 index f7f21de..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1604832.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 1604832 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1604832 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1604832 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'High-field moment reorientation in Er~2~Co~17~' -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2007 -_journal_volume 75 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.314 -_cell_length_b 8.314 -_cell_length_c 8.125 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.4 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.13 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1604832 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1607496.cif b/20240531_ErCoIn_ternary_binary_backup/1607496.cif deleted file mode 100644 index 5333aec..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1607496.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1607496 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1607496 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1607496 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Structure, magnetic and magnetothermal properties of the non-stoichiometric ErCo~2~Mn~x~ alloys -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2016 -_journal_volume 680 -_journal_page_first 359 -_journal_page_last 365 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.16 -_cell_length_b 7.16 -_cell_length_c 7.16 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 367.1 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1607496 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1611498.cif b/20240531_ErCoIn_ternary_binary_backup/1611498.cif deleted file mode 100644 index a833b9d..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1611498.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1611498 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1611498 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1611498 -_database_code_PDF 04-008-0954 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Changeover in the order of the magnetic phase transition in the intermetallic compounds (Er~1-x~Tb~x~)Co~2~ -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1998 -_journal_volume 279 -_journal_page_first 117 -_journal_page_last 122 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.161 -_cell_length_b 7.161 -_cell_length_c 7.161 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 367.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1611498 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1634753.cif b/20240531_ErCoIn_ternary_binary_backup/1634753.cif deleted file mode 100644 index 1b50a8c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1634753.cif +++ /dev/null @@ -1,133 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCoIn5 # 1634753 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1634753 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1634753 -_database_code_PDF 04-019-3728 - -# Entry summary - -_chemical_formula_structural 'Er Co In~5~' -_chemical_formula_sum 'Co Er In5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type HoCoGa~5~,tP7,123 -_chemical_formula_weight 800.3 - -# Bibliographic data - -_publ_section_title -; -Magnetic and transport properties of RCoIn~5~ (R= Pr, Nd) and RCoGa~5~ (R= Tb-Tm) -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2006 -_journal_volume 307 -_journal_page_first 301 -_journal_page_last 307 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.1845 -_cell_length_b 4.1845 -_cell_length_c 6.7539 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 118.3 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 4 i 0 0.5 0.312 1 - In2 In 1 c 0.5 0.5 0 1 - Co1 Co 1 b 0 0 0.5 1 - Er1 Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 11.24 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1634753 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1644632.cif b/20240531_ErCoIn_ternary_binary_backup/1644632.cif deleted file mode 100644 index 5f11656..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1644632.cif +++ /dev/null @@ -1,309 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1644632 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644632 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644632 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1115 -_cell_length_b 7.1115 -_cell_length_c 7.1115 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 359.7 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.53 -_cell_measurement_temperature 290 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 290 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0472 -_pd_proc_ls_proof_wR_factor 0.0521 -_refine_ls_R_I_factor ? - -# End of data set 1644632 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1644633.cif b/20240531_ErCoIn_ternary_binary_backup/1644633.cif deleted file mode 100644 index e1b00c9..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1644633.cif +++ /dev/null @@ -1,311 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1644633 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644633 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644633 -_database_code_PDF 04-022-4080 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.0713 -_cell_length_b 7.0713 -_cell_length_c 7.0713 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 353.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.71 -_cell_measurement_temperature 290 -_cell_measurement_pressure 2.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 2.1e+06 -_diffrn_ambient_temperature 290 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0538 -_pd_proc_ls_proof_wR_factor 0.0603 -_refine_ls_R_I_factor ? - -# End of data set 1644633 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1644634.cif b/20240531_ErCoIn_ternary_binary_backup/1644634.cif deleted file mode 100644 index c2133cb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1644634.cif +++ /dev/null @@ -1,311 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1644634 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644634 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644634 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.0492 -_cell_length_b 7.0492 -_cell_length_c 7.0492 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 350.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.81 -_cell_measurement_temperature 290 -_cell_measurement_pressure 4.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 4.1e+06 -_diffrn_ambient_temperature 290 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0573 -_pd_proc_ls_proof_wR_factor 0.0628 -_refine_ls_R_I_factor ? - -# End of data set 1644634 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1644635.cif b/20240531_ErCoIn_ternary_binary_backup/1644635.cif deleted file mode 100644 index 027bec1..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1644635.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644635 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644635 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644635 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0495 -_cell_length_b 5.0495 -_cell_length_c 12.307 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 271.8 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.3762 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.45 -_cell_measurement_temperature 10 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0493 -_pd_proc_ls_proof_wR_factor 0.0542 -_refine_ls_R_I_factor ? - -# End of data set 1644635 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1644637.cif b/20240531_ErCoIn_ternary_binary_backup/1644637.cif deleted file mode 100644 index e9d53d0..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1644637.cif +++ /dev/null @@ -1,156 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 1644637 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1644637 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1644637 -_database_code_PDF 04-022-4081 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2015 -_journal_volume 5 -_journal_page_first 1 -_journal_page_last 6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.0337 -_cell_length_b 5.0337 -_cell_length_c 12.027 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 263.9 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 9 d 0.5 0 0.5 1 - Er Er 6 c 0 0 0.378 1 - Co1 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.76 -_cell_measurement_temperature 10 -_cell_measurement_pressure 4.1e+06 -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_pressure 4.1e+06 -_diffrn_ambient_temperature 10 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0593 -_pd_proc_ls_proof_wR_factor 0.0642 -_refine_ls_R_I_factor ? - -# End of data set 1644637 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1701135.cif b/20240531_ErCoIn_ternary_binary_backup/1701135.cif deleted file mode 100644 index bc2e46c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1701135.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 1701135 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1701135 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1701135 -_database_code_PDF 04-008-2245 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -'Crystal structures of the compounds RIn~3~ in rare earth metal-indium systems' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1964 -_journal_volume 9 -_journal_page_first 218 -_journal_page_last 220 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.559 -_cell_length_b 4.559 -_cell_length_c 4.559 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 94.8 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.97 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1701135 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1710931.cif b/20240531_ErCoIn_ternary_binary_backup/1710931.cif deleted file mode 100644 index f060601..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1710931.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCoIn5 # 1710931 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1710931 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1710931 -_database_code_PDF 04-012-3303 - -# Entry summary - -_chemical_formula_structural 'Er Co In~5~' -_chemical_formula_sum 'Co Er In5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type HoCoGa~5~,tP7,123 -_chemical_formula_weight 800.3 - -# Bibliographic data - -_publ_section_title -'Synthesis, Structure and Magnetism of ErCoIn~5~' -_journal_coden_ASTM MRSPDH -_journal_name_full 'Mater. Res. Soc. Symp. Proc.' -_journal_year 2005 -_journal_volume 848 -_journal_page_first 121 -_journal_page_last 126 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.54 -_cell_length_b 4.54 -_cell_length_c 7.397 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 152.5 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In2 In 4 i 0 0.5 0.30474 1 - In1 In 1 c 0.5 0.5 0 1 - Co Co 1 b 0 0 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.72 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 298(2) -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Nonius KAPPA' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 753 -_diffrn_reflns_theta_min 2.75 -_diffrn_reflns_theta_max 29.88 -_exptl_absorpt_coefficient_mu 34.670 -_exptl_absorpt_correction_type yes -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.0254 -_refine_ls_wR_factor_gt 0.0605 - -# End of data set 1710931 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1727244.cif b/20240531_ErCoIn_ternary_binary_backup/1727244.cif deleted file mode 100644 index a9c6050..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1727244.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1727244 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1727244 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1727244 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Co magnetism and related phenomena in the Er(Co~1-x~Si~x~)~2~ compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1998 -_journal_volume 182 -_journal_page_first 143 -_journal_page_last 151 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1727244 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1729124.cif b/20240531_ErCoIn_ternary_binary_backup/1729124.cif deleted file mode 100644 index 04a4522..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1729124.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 1729124 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1729124 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1729124 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Temperature-induced itinerant-electron metamagnetism in intermetallic compounds RCo~3~ -; -_journal_coden_ASTM VMUFAO -_journal_name_full 'Vestn. Mosk. Univ., Ser. 3' -_journal_year 2011 -_journal_volume ? -_journal_issue 6 -_journal_page_first 19 -_journal_page_last 26 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.98 -_cell_length_b 4.98 -_cell_length_c 24.263 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 521.1 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.87 -_cell_measurement_temperature 298 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1729124 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1802965.cif b/20240531_ErCoIn_ternary_binary_backup/1802965.cif deleted file mode 100644 index 4ea1028..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1802965.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1802965 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1802965 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1802965 -_database_code_PDF 04-008-5221 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetism and related phenomena in RE(Co~1-x~Si~x~)~2~ compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1997 -_journal_volume 262/263 -_journal_page_first 141 -_journal_page_last 146 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1802965 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1803318.cif b/20240531_ErCoIn_ternary_binary_backup/1803318.cif deleted file mode 100644 index 36dfbc6..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1803318.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co2In3 # 1803318 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1803318 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1803318 -_database_code_PDF 04-008-5411 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~2~ In~3~' -_chemical_formula_sum 'Co2 Er14 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 -_chemical_formula_weight 2804.0 - -# Bibliographic data - -_publ_section_title -; -Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) -; -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1992 -_journal_volume 37 -_journal_page_first 178 -_journal_page_last 180 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.413 -_cell_length_b 9.413 -_cell_length_c 22.793 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2019.6 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 16 h 0.0625 0.0658 0.3955 1 - Er2 Er 8 g 0.25 0.0603 0.0314 1 - In1 In 8 g 0.25 0.0907 0.6445 1 - Co1 Co 8 g 0.25 0.5354 0.3114 1 - Er3 Er 8 g 0.25 0.5467 0.1955 1 - Er4 Er 8 g 0.25 0.5595 0.5155 1 - Er5 Er 8 f 0.5612 0.4388 0.25 1 - Er6 Er 4 d 0.25 0.25 0.2873 1 - Er7 Er 4 c 0.75 0.25 0.1457 1 - In2 In 4 c 0.75 0.25 0.5928 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1803318 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1803512.cif b/20240531_ErCoIn_ternary_binary_backup/1803512.cif deleted file mode 100644 index 62953a6..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1803512.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er10Co9In20 # 1803512 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1803512 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1803512 -_database_code_PDF 04-008-5521 - -# Entry summary - -_chemical_formula_structural 'Er~10~ Co~9~ In~20~' -_chemical_formula_sum 'Co9 Er10 In20' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 -_chemical_formula_weight 4499.4 - -# Bibliographic data - -_publ_section_title -'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1998 -_journal_volume 280 -_journal_page_first 199 -_journal_page_last 203 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 13.253 -_cell_length_b 13.253 -_cell_length_c 9.078 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 1594.5 -_cell_formula_units_Z 2 -_space_group_IT_number 129 -_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, z' - 7 '1/2-y, x, z' - 8 '-y, -x, -z' - 9 '-y, 1/2+x, -z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, -z' - 14 '1/2+y, 1/2+x, -z' - 15 'y, 1/2-x, z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 j 0.0462 0.0462 0.2334 1 - Co1 Co 8 j 0.0948 0.0948 0.6003 1 - In1 In 8 j 0.618 0.618 0.0899 1 - Co2 Co 8 i 0.25 0.0272 0.0899 1 - In2 In 8 i 0.25 0.0824 0.406 1 - Er2 Er 8 i 0.25 0.5277 0.7324 1 - In3 In 8 i 0.25 0.6346 0.2659 1 - In4 In 8 h 0.4036 0.5964 0.5 1 - In5 In 8 g 0.3793 0.6207 0 1 - Er3 Er 2 c 0.25 0.25 0.1382 1 - Er4 Er 2 c 0.25 0.25 0.6696 1 - Co3 Co 2 b 0.75 0.25 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1803512 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1814810.cif b/20240531_ErCoIn_ternary_binary_backup/1814810.cif deleted file mode 100644 index 1f0a542..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1814810.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co3In3 # 1814810 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1814810 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1814810 -_database_code_PDF 04-013-9175 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~3~ In~3~' -_chemical_formula_sum 'Co2.89 Er13.83 In3.10' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 -_chemical_formula_weight 2862.9 - -# Bibliographic data - -_publ_section_title -'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' -_journal_coden_ASTM ZNBSEN -_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' -_journal_year 2006 -_journal_volume 61 -_journal_page_first 23 -_journal_page_last 28 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.41 -_cell_length_b 9.41 -_cell_length_c 22.742 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2013.8 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Er7 Er 16 h 0.06284 0.06662 0.39495 1 -Er6 Er 8 g 0.25 0.06066 0.03266 1 -In2 In 8 g 0.25 0.0901 0.64526 1 -Co1 Co 8 g 0.25 0.5328 0.3122 0.91 -Er3 Er 8 g 0.25 0.54687 0.1953 1 -Er4 Er 8 g 0.25 0.56014 0.5156 1 -Er5 Er 8 f 0.56196 0.43804 0.25 1 -Er2 Er 4 d 0.25 0.25 0.28601 1 -Co2 Co 4 d 0.25 0.25 0.448 1 -Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) -In13B In 4 c 0.75 0.25 0.14542 0.17(2) -In13A In 4 c 0.75 0.25 0.59339 0.93(3) -Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.44 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS II' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 29132 -_diffrn_reflns_theta_min 2 -_diffrn_reflns_theta_max 36 -_exptl_absorpt_coefficient_mu 63.3 -_exptl_absorpt_correction_type numerical -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 65 -_refine_ls_number_reflns 2450 -_refine_ls_R_factor_gt 0.054 -_refine_ls_wR_factor_gt 0.135 - -# End of data set 1814810 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1816808.cif b/20240531_ErCoIn_ternary_binary_backup/1816808.cif deleted file mode 100644 index 0187738..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1816808.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1816808 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1816808 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1816808 -_database_code_PDF 04-013-9985 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Low-field magnetic-properties of ErCo~2~ intermetallic compound' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2006 -_journal_volume 424 -_journal_page_first 60 -_journal_page_last 66 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1553 -_cell_length_b 7.1553 -_cell_length_c 7.1553 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.3 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1816808 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1818414.cif b/20240531_ErCoIn_ternary_binary_backup/1818414.cif deleted file mode 100644 index a4ff59d..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1818414.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er6Co2.19In0.81 # 1818414 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1818414 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1818414 -_database_code_PDF 04-015-3197 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~2.19~ In~0.81~' -_chemical_formula_sum 'Co2.18 Er6 In0.82' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~2~Ga,oI36,71 -_chemical_formula_weight 1225.6 - -# Bibliographic data - -_publ_section_title -'Syntheses and Structure of Er~6~Co~2.19(1)~In~0.81(1)~' -_journal_coden_ASTM MOCMB7 -_journal_name_full 'Monatsh. Chem.' -_journal_year 2007 -_journal_volume 138 -_journal_page_first 101 -_journal_page_last 105 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.343 -_cell_length_b 9.364 -_cell_length_c 9.854 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 862.1 -_cell_formula_units_Z 4 -_space_group_IT_number 71 -_space_group_name_H-M_alt 'I m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, 1/2+z' - 10 '1/2-x, 1/2-y, 1/2-z' - 11 '1/2-x, 1/2-y, 1/2+z' - 12 '1/2-x, 1/2+y, 1/2-z' - 13 '1/2-x, 1/2+y, 1/2+z' - 14 '1/2+x, 1/2-y, 1/2-z' - 15 '1/2+x, 1/2-y, 1/2+z' - 16 '1/2+x, 1/2+y, 1/2-z' -loop_ - _atom_type_symbol - Er - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Er1 Er 8 n 0.28517 0.18704 0 1 -Er2 Er 8 m 0.30039 0 0.3154 1 -Er3 Er 8 l 0 0.20469 0.2292 1 -Co1 Co 4 j 0.5 0 0.1132 1 -Co3 Co 4 g 0 0.3738 0 1 -In2 In 2 c 0.5 0.5 0 1 -In13A In 2 a 0 0 0 0.64(1) -Co13B Co 2 a 0 0 0 0.36(1) - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.44 -_cell_measurement_temperature 295 -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used 25 -_diffrn_ambient_temperature 295 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS II' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 6494 -_diffrn_reflns_theta_min 3 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 64.0 -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters 35 -_refine_ls_number_reflns 892 -_refine_ls_R_factor_gt 0.0250 -_refine_ls_wR_factor_gt 0.0540 - -# End of data set 1818414 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1819605.cif b/20240531_ErCoIn_ternary_binary_backup/1819605.cif deleted file mode 100644 index dda0f8c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1819605.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1819605 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1819605 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1819605 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Experimental evidence of pressure-induced suppression of the cobalt magnetic moment in ErCo~2~ -; -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 2007 -_journal_volume 75 -_journal_page_first 1 -_journal_page_last 4 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature 295 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1819605 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1819774.cif b/20240531_ErCoIn_ternary_binary_backup/1819774.cif deleted file mode 100644 index 703710e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1819774.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1819774 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1819774 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1819774 -_database_code_PDF 04-015-2451 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Measurement of pressure effects on the magnetic and the magnetocaloric properties of the intermetallic compounds DyCo~2~ and Er(Co~1-x~Si~x~)~2~ -; -_journal_coden_ASTM JCOMEL -_journal_name_full 'J. Phys.: Condens. Matter' -_journal_year 2007 -_journal_volume 19 -_journal_page_first 1 -_journal_page_last 10 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.135 -_cell_length_b 7.135 -_cell_length_c 7.135 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 363.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.43 -_cell_measurement_temperature 295 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1819774 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1822246.cif b/20240531_ErCoIn_ternary_binary_backup/1822246.cif deleted file mode 100644 index 6b023a4..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1822246.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1822246 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1822246 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1822246 -_database_code_PDF 04-016-4845 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Isothermal section at 773 K of the Gd-Er-Co ternary system' -_journal_coden_ASTM IJMRFV -_journal_name_full 'Int. J. Mater. Res.' -_journal_year 2008 -_journal_volume 99 -_journal_page_first 257 -_journal_page_last 260 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1599 -_cell_length_b 7.1599 -_cell_length_c 7.1599 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 367 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.32 -_cell_measurement_temperature 300 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1822246 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1823158.cif b/20240531_ErCoIn_ternary_binary_backup/1823158.cif deleted file mode 100644 index ede4a13..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1823158.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1823158 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1823158 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1823158 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Moment variation in Er(Co~1-x~Fe~x~)~2~ Laves phase: Magnetic measurements and Mossbauer spectroscopy study -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2009 -_journal_volume 105 -_journal_page_first 1 -_journal_page_last 3 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1578 -_cell_length_b 7.1578 -_cell_length_c 7.1578 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.7 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1823158 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1823161.cif b/20240531_ErCoIn_ternary_binary_backup/1823161.cif deleted file mode 100644 index 7c352a3..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1823161.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1823161 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1823161 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1823161 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetic disorder in Ti doped ErCo~2~: High-magnetic-field study' -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 2009 -_journal_volume 105 -_journal_page_first 1 -_journal_page_last 3 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1823161 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1825900.cif b/20240531_ErCoIn_ternary_binary_backup/1825900.cif deleted file mode 100644 index cccd5fe..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1825900.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1825900 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1825900 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1825900 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic behaviour and experimental study of the magnetocaloric effect in the pseudobinary Laves phase Er~1-x~Dy~x~Co~2~ -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2011 -_journal_volume 509 -_journal_page_first 3907 -_journal_page_last 3912 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.2 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1825900 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1826128.cif b/20240531_ErCoIn_ternary_binary_backup/1826128.cif deleted file mode 100644 index 064407d..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1826128.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 1826128 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1826128 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1826128 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title -'Large reversible magnetocaloric effect in Er~2~In compound' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2011 -_journal_volume 509 -_journal_page_first 2602 -_journal_page_last 2605 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.2909 -_cell_length_b 5.2909 -_cell_length_c 6.6373 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 160.9 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1826128 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1826964.cif b/20240531_ErCoIn_ternary_binary_backup/1826964.cif deleted file mode 100644 index dac7c74..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1826964.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 rhom # 1826964 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1826964 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1826964 -_database_code_PDF 04-020-6377 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Zn~17~Th~2~,hR57,166 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Structure, exchange interactions and magnetic anisotropy of Er~2~Co~17-x~Ga~x~ (x= 0-8) compounds -; -_journal_coden_ASTM JCOMEL -_journal_name_full 'J. Phys.: Condens. Matter' -_journal_year 1998 -_journal_volume 10 -_journal_page_first 4477 -_journal_page_last 4487 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.315 -_cell_length_b 8.315 -_cell_length_c 12.203 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 730.7 -_cell_formula_units_Z 3 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5 0.5 0.16667 1 - Co2 Co 18 f 0.33333 0 0 1 - Co3 Co 9 d 0.5 0 0.5 1 - Co4 Co 6 c 0 0 0.097 1 - Er1 Er 6 c 0 0 0.33333 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1826964 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1828421.cif b/20240531_ErCoIn_ternary_binary_backup/1828421.cif deleted file mode 100644 index 46d17e3..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1828421.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1828421 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1828421 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1828421 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetic disordered in Ti doped ErCo~2~ alloys: Griffiths-like behavior' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2012 -_journal_volume 324 -_journal_page_first 3313 -_journal_page_last 3322 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.5418 -_pd_proc_wavelength 1.5418 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1828421 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1828453.cif b/20240531_ErCoIn_ternary_binary_backup/1828453.cif deleted file mode 100644 index 6458f60..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1828453.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1828453 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1828453 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1828453 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Itinerant-electron metamagnetism of magnetocaloric material ErCo~2~ and their borides -; -_journal_coden_ASTM JPCSDZ -_journal_name_full 'J. Phys. Conf. Ser.' -_journal_year 2012 -_journal_volume 400 -_journal_page_first 1 -_journal_page_last 4 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.124 -_cell_length_b 7.124 -_cell_length_c 7.124 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 361.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.48 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1828453 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1920543.cif b/20240531_ErCoIn_ternary_binary_backup/1920543.cif deleted file mode 100644 index 71ecf61..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1920543.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er2CoIn8 # 1920543 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1920543 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1920543 -_database_code_PDF 04-022-6747 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co In~8~' -_chemical_formula_sum 'Co Er2 In8' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~2~CoGa~8~,tP11,123 -_chemical_formula_weight 1312.0 - -# Bibliographic data - -_publ_section_title -; -Crystalline structures of compounds RCoIn~5~ (R= Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R~2~CoIn~8~ (R= Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) -; -_journal_coden_ASTM RMLYAQ -_journal_name_full 'Russ. Metall.' -_journal_year 1989 -_journal_volume ? -_journal_issue 1 -_journal_page_first 213 -_journal_page_last 215 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.56 -_cell_length_b 4.56 -_cell_length_c 11.958 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 248.6 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 4 i 0 0.5 0.1189 1 - In2 In 2 h 0.5 0.5 0.2933 1 - Er1 Er 2 g 0 0 0.3093 1 - In3 In 2 e 0 0.5 0.5 1 - Co1 Co 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.76 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1920543 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1925389.cif b/20240531_ErCoIn_ternary_binary_backup/1925389.cif deleted file mode 100644 index 8787f65..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1925389.cif +++ /dev/null @@ -1,213 +0,0 @@ -############################################################################## -# # -# Co-Er-In # ErCo4In # 1925389 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1925389 -_audit_creation_date 2024-03-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1925389 -_database_code_PDF 04-022-6842 - -# Entry summary - -_chemical_formula_structural 'Er Co~4~ In' -_chemical_formula_sum 'Co4 Er In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~4~Sn,cF24,216 -_chemical_formula_weight 517.8 - -# Bibliographic data - -_publ_section_title -; -New ternary compounds with indium, rare-earth and 3d metals with MgCu~4~Sn and ZrNiAl type structure -; -_journal_coden_ASTM VLDUAB -_journal_name_full -'Visn. Lviv. Derzh. Univ., Ser. Khim.' -_journal_year 1988 -_journal_volume 29 -_journal_page_first 32 -_journal_page_last 34 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.049 -_cell_length_b 7.049 -_cell_length_c 7.049 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 350.3 -_cell_formula_units_Z 4 -_space_group_IT_number 216 -_space_group_name_H-M_alt 'F -4 3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, z' - 3 '-x, -z, y' - 4 '-x, y, -z' - 5 '-x, z, -y' - 6 '-y, -x, z' - 7 '-y, -z, x' - 8 '-y, x, -z' - 9 '-y, z, -x' - 10 '-z, -x, y' - 11 '-z, -y, x' - 12 '-z, x, -y' - 13 '-z, y, -x' - 14 'x, -y, -z' - 15 'x, -z, -y' - 16 'x, z, y' - 17 'y, -x, -z' - 18 'y, -z, -x' - 19 'y, x, z' - 20 'y, z, x' - 21 'z, -x, -y' - 22 'z, -y, -x' - 23 'z, x, y' - 24 'z, y, x' - 25 'x, 1/2+y, 1/2+z' - 26 '-x, 1/2-y, 1/2+z' - 27 '-x, 1/2-z, 1/2+y' - 28 '-x, 1/2+y, 1/2-z' - 29 '-x, 1/2+z, 1/2-y' - 30 '-y, 1/2-x, 1/2+z' - 31 '-y, 1/2-z, 1/2+x' - 32 '-y, 1/2+x, 1/2-z' - 33 '-y, 1/2+z, 1/2-x' - 34 '-z, 1/2-x, 1/2+y' - 35 '-z, 1/2-y, 1/2+x' - 36 '-z, 1/2+x, 1/2-y' - 37 '-z, 1/2+y, 1/2-x' - 38 'x, 1/2-y, 1/2-z' - 39 'x, 1/2-z, 1/2-y' - 40 'x, 1/2+z, 1/2+y' - 41 'y, 1/2-x, 1/2-z' - 42 'y, 1/2-z, 1/2-x' - 43 'y, 1/2+x, 1/2+z' - 44 'y, 1/2+z, 1/2+x' - 45 'z, 1/2-x, 1/2-y' - 46 'z, 1/2-y, 1/2-x' - 47 'z, 1/2+x, 1/2+y' - 48 'z, 1/2+y, 1/2+x' - 49 '1/2+x, y, 1/2+z' - 50 '1/2-x, -y, 1/2+z' - 51 '1/2-x, -z, 1/2+y' - 52 '1/2-x, y, 1/2-z' - 53 '1/2-x, z, 1/2-y' - 54 '1/2-y, -x, 1/2+z' - 55 '1/2-y, -z, 1/2+x' - 56 '1/2-y, x, 1/2-z' - 57 '1/2-y, z, 1/2-x' - 58 '1/2-z, -x, 1/2+y' - 59 '1/2-z, -y, 1/2+x' - 60 '1/2-z, x, 1/2-y' - 61 '1/2-z, y, 1/2-x' - 62 '1/2+x, -y, 1/2-z' - 63 '1/2+x, -z, 1/2-y' - 64 '1/2+x, z, 1/2+y' - 65 '1/2+y, -x, 1/2-z' - 66 '1/2+y, -z, 1/2-x' - 67 '1/2+y, x, 1/2+z' - 68 '1/2+y, z, 1/2+x' - 69 '1/2+z, -x, 1/2-y' - 70 '1/2+z, -y, 1/2-x' - 71 '1/2+z, x, 1/2+y' - 72 '1/2+z, y, 1/2+x' - 73 '1/2+x, 1/2+y, z' - 74 '1/2-x, 1/2-y, z' - 75 '1/2-x, 1/2-z, y' - 76 '1/2-x, 1/2+y, -z' - 77 '1/2-x, 1/2+z, -y' - 78 '1/2-y, 1/2-x, z' - 79 '1/2-y, 1/2-z, x' - 80 '1/2-y, 1/2+x, -z' - 81 '1/2-y, 1/2+z, -x' - 82 '1/2-z, 1/2-x, y' - 83 '1/2-z, 1/2-y, x' - 84 '1/2-z, 1/2+x, -y' - 85 '1/2-z, 1/2+y, -x' - 86 '1/2+x, 1/2-y, -z' - 87 '1/2+x, 1/2-z, -y' - 88 '1/2+x, 1/2+z, y' - 89 '1/2+y, 1/2-x, -z' - 90 '1/2+y, 1/2-z, -x' - 91 '1/2+y, 1/2+x, z' - 92 '1/2+y, 1/2+z, x' - 93 '1/2+z, 1/2-x, -y' - 94 '1/2+z, 1/2-y, -x' - 95 '1/2+z, 1/2+x, y' - 96 '1/2+z, 1/2+y, x' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 16 e 0.625 0.625 0.625 1 - In1 In 4 c 0.25 0.25 0.25 1 - Er1 Er 4 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.82 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1925389 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1929933.cif b/20240531_ErCoIn_ternary_binary_backup/1929933.cif deleted file mode 100644 index 267f694..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1929933.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 1929933 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1929933 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1929933 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -'Low temperature properties of some RIn~3~ compounds' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2009 -_journal_volume 472 -_journal_page_first 24 -_journal_page_last 29 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.5658 -_cell_length_b 4.5658 -_cell_length_c 4.5658 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.2 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1929933 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1952570.cif b/20240531_ErCoIn_ternary_binary_backup/1952570.cif deleted file mode 100644 index 4f17d87..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1952570.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1952570 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1952570 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1952570 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 2017 -_journal_volume 439 -_journal_page_first 269 -_journal_page_last 276 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1952570 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1955106.cif b/20240531_ErCoIn_ternary_binary_backup/1955106.cif deleted file mode 100644 index 8aceebf..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/1955106.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 1955106 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955106 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955106 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Magnetic phase transition in Ti-doped ErCo~2~ alloys' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2008 -_journal_volume 464 -_journal_page_first 51 -_journal_page_last 57 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1955106 - diff --git a/20240531_ErCoIn_ternary_binary_backup/250453.cif b/20240531_ErCoIn_ternary_binary_backup/250453.cif deleted file mode 100644 index 8b1339c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/250453.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 250453 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250453 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250453 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -The crystal structures of the rare-earth compounds of the form R~2~Ni~17~, R~2~Co~17~ and R~2~Fe~17~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1966 -_journal_volume 11 -_journal_page_first 204 -_journal_page_last 208 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.113 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.19 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250453 - diff --git a/20240531_ErCoIn_ternary_binary_backup/250705.cif b/20240531_ErCoIn_ternary_binary_backup/250705.cif deleted file mode 100644 index 4d80000..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/250705.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 250705 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250705 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250705 -_database_code_PDF 04-001-0380 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 - -# Bibliographic data - -_publ_section_title -; -The crystal structure of Er~2~Co~7~ and other rare earth-cobalt compounds R~2~Co~7~ (R= Gd, Tb, Dy, Ho, Tm, Lu, Y) -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1967 -_journal_volume 13 -_journal_page_first 385 -_journal_page_last 390 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.973 -_cell_length_b 4.973 -_cell_length_c 36.11 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 773.38 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co5 Co 18 h 0.5 0.5 0.1117 1 - Co4 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.052 1 - Er2 Er 6 c 0 0 0.146 1 - Co2 Co 6 c 0 0 0.2783 1 - Co3 Co 6 c 0 0 0.3883 1 - Co1 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.62 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250705 - diff --git a/20240531_ErCoIn_ternary_binary_backup/250939.cif b/20240531_ErCoIn_ternary_binary_backup/250939.cif deleted file mode 100644 index a125850..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/250939.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Er-In # Er5In3 # 250939 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250939 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250939 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~5~ In~3~' -_chemical_formula_sum 'Er5 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mn~5~Si~3~,hP16,193 -_chemical_formula_weight 1180.8 - -# Bibliographic data - -_publ_section_title -; -The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1968 -_journal_volume 16 -_journal_page_first 379 -_journal_page_last 384 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.889 -_cell_length_b 8.889 -_cell_length_c 6.558 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 448.75 -_cell_formula_units_Z 2 -_space_group_IT_number 193 -_space_group_name_H-M_alt 'P 63/m c m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, 1/2+z' - 6 '-x, -x+y, 1/2-z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, -z' - 11 '-y, -x, 1/2+z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, 1/2+z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, 1/2-z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, 1/2-z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 6 g 0.236 0 0.25 1 - In1 In 6 g 0.5991 0 0.25 1 - Er2 Er 4 d 0.333333 0.666667 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.74 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250939 - diff --git a/20240531_ErCoIn_ternary_binary_backup/250945.cif b/20240531_ErCoIn_ternary_binary_backup/250945.cif deleted file mode 100644 index 94547bf..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/250945.cif +++ /dev/null @@ -1,136 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 250945 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250945 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250945 -_database_code_PDF 04-001-0518 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title -; -The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1968 -_journal_volume 16 -_journal_page_first 379 -_journal_page_last 384 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.297 -_cell_length_b 5.297 -_cell_length_c 6.641 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.37 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250945 - diff --git a/20240531_ErCoIn_ternary_binary_backup/251040.cif b/20240531_ErCoIn_ternary_binary_backup/251040.cif deleted file mode 100644 index a0fb3fb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/251040.cif +++ /dev/null @@ -1,121 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 251040 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251040 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251040 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 - -# Bibliographic data - -_publ_section_title -'The crystal structure of rare-earth cobalt compounds of the type R~3~Co' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1969 -_journal_volume 18 -_journal_page_first 309 -_journal_page_last 311 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.902 -_cell_length_b 9.191 -_cell_length_c 6.189 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.61 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 251040 - diff --git a/20240531_ErCoIn_ternary_binary_backup/251208.cif b/20240531_ErCoIn_ternary_binary_backup/251208.cif deleted file mode 100644 index ef6bfdb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/251208.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 251208 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251208 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251208 -_database_code_PDF 04-001-0631 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1969 -_journal_volume 19 -_journal_page_first 437 -_journal_page_last 440 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.156 -_cell_length_b 7.156 -_cell_length_c 7.156 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.45 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature 296 -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 251208 - diff --git a/20240531_ErCoIn_ternary_binary_backup/251631.cif b/20240531_ErCoIn_ternary_binary_backup/251631.cif deleted file mode 100644 index 9d7eb35..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/251631.cif +++ /dev/null @@ -1,144 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 251631 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251631 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251631 -_database_code_PDF 04-001-1021 - -# Entry summary - -_chemical_formula_structural 'Er~1.9~ Co~17.2~' -_chemical_formula_sum 'Co17.20 Er1.90' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~1.82~Fe~17.35~,hP80,194 -_chemical_formula_weight 1331.4 - -# Bibliographic data - -_publ_section_title -; -Evidence of disordered substitutions in the "Th~2~Ni~17~-type" structure. Exact structure determination of the Th-Ni, Y-Ni and Er-Co compounds -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1972 -_journal_volume 29 -_journal_page_first 389 -_journal_page_last 396 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.32 -_cell_length_b 8.32 -_cell_length_c 8.12 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.78 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co4(2) Co 12 k 0.1658 0.3316 0.0 0.2 - Co4(1) Co 12 k 0.1658 0.3316 0.0232 0.8 - Co5(2) Co 12 j 0.0 0.292 0.25 0.1 - Co5(3) Co 12 j 0.3332 0.0215 0.25 0.1 - Co5(1) Co 12 j 0.3745 0.0415 0.25 0.8 - Co3 Co 6 g 0.5 0 0 1 - Co2 Co 4 f 0.333333 0.666667 0.606 0.9 - Co1 Co 4 e 0 0 0.11 0.2 - Er3 Er 2 d 0.333333 0.666667 0.75 0.1 - Er2 Er 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 b 0 0 0.25 0.8 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.08 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Weissenberg photographs' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.082 -_refine_ls_wR_factor_gt ? - -# End of data set 251631 - diff --git a/20240531_ErCoIn_ternary_binary_backup/252293.cif b/20240531_ErCoIn_ternary_binary_backup/252293.cif deleted file mode 100644 index 321558e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/252293.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 252293 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_252293 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 252293 -_database_code_PDF 04-001-1644 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Rare-Earth Compounds with the MgCu~2~ Structure' -_journal_coden_ASTM TMSAAB -_journal_name_full 'Trans. Metall. Soc. AIME' -_journal_year 1960 -_journal_volume 218 -_journal_page_first 866 -_journal_page_last 868 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.144 -_cell_length_b 7.144 -_cell_length_c 7.144 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364.61 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.39 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 252293 - diff --git a/20240531_ErCoIn_ternary_binary_backup/260048.cif b/20240531_ErCoIn_ternary_binary_backup/260048.cif deleted file mode 100644 index eb758db..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/260048.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 260048 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260048 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260048 -_database_code_PDF 04-001-1697 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 -_chemical_melting_point 1503 - -# Bibliographic data - -_publ_section_title -'Phase diagrams of binary rare earth metal-indium systems' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 90 -_journal_page_first 95 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.298 -_cell_length_b 5.298 -_cell_length_c 6.644 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.5 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.24 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260048 - diff --git a/20240531_ErCoIn_ternary_binary_backup/260049.cif b/20240531_ErCoIn_ternary_binary_backup/260049.cif deleted file mode 100644 index 5b36b6e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/260049.cif +++ /dev/null @@ -1,158 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 260049 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260049 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260049 -_database_code_PDF 04-001-1698 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 -_chemical_melting_point 1363 - -# Bibliographic data - -_publ_section_title -'Phase diagrams of binary rare earth metal-indium systems' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 90 -_journal_page_first 95 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.553 -_cell_length_b 4.553 -_cell_length_c 4.553 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 94.38 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.00 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260049 - diff --git a/20240531_ErCoIn_ternary_binary_backup/260732.cif b/20240531_ErCoIn_ternary_binary_backup/260732.cif deleted file mode 100644 index 48bb301..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/260732.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 260732 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260732 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260732 -_database_code_PDF 04-001-2327 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title -'Crystal structure and magnetic properties of RE~2~In compounds' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1988 -_journal_volume 138 -_journal_page_first 123 -_journal_page_last 128 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.295 -_cell_length_b 5.295 -_cell_length_c 6.58 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 159.77 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260732 - diff --git a/20240531_ErCoIn_ternary_binary_backup/261629.cif b/20240531_ErCoIn_ternary_binary_backup/261629.cif deleted file mode 100644 index aaa00c6..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/261629.cif +++ /dev/null @@ -1,145 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn2 rt # 261629 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_261629 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 261629 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Co In~2~' -_chemical_formula_sum 'Co In2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg~2~Cu,oF48,70 -_chemical_formula_weight 288.6 -_chemical_melting_point 823(4) - -# Bibliographic data - -_publ_section_title 'Das Zweistoffsystem Kobalt-Indium' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1970 -_journal_volume 61 -_journal_page_first 342 -_journal_page_last 343 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.393 -_cell_length_b 9.218 -_cell_length_c 17.845 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 887.1 -_cell_formula_units_Z 16 -_space_group_IT_number 70 -_space_group_name_H-M_alt 'F d d d (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -1/4+y, -1/4+z' - 6 'x, 1/4-y, 1/4-z' - 7 '-1/4+x, -y, -1/4+z' - 8 '-1/4+x, -1/4+y, -z' - 9 'x, 1/2+y, 1/2+z' - 10 '1/4-x, 3/4-y, 1/2+z' - 11 '1/4-x, 1/2+y, 3/4-z' - 12 '-x, 1/2-y, 1/2-z' - 13 '-x, 1/4+y, 1/4+z' - 14 'x, 3/4-y, 3/4-z' - 15 '-1/4+x, 1/2-y, 1/4+z' - 16 '-1/4+x, 1/4+y, 1/2-z' - 17 '1/2+x, y, 1/2+z' - 18 '3/4-x, 1/4-y, 1/2+z' - 19 '3/4-x, y, 3/4-z' - 20 '1/2-x, -y, 1/2-z' - 21 '1/2-x, -1/4+y, 1/4+z' - 22 '1/2+x, 1/4-y, 3/4-z' - 23 '1/4+x, -y, 1/4+z' - 24 '1/4+x, -1/4+y, 1/2-z' - 25 '1/2+x, 1/2+y, z' - 26 '3/4-x, 3/4-y, z' - 27 '3/4-x, 1/2+y, 1/4-z' - 28 '1/2-x, 1/2-y, -z' - 29 '1/2-x, 1/4+y, -1/4+z' - 30 '1/2+x, 3/4-y, 1/4-z' - 31 '1/4+x, 1/2-y, -1/4+z' - 32 '1/4+x, 1/4+y, -z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 16 g 0.125 0.125 0.0415 1 - In1 In 16 g 0.125 0.125 0.49819 1 - Co2 Co 16 f 0.125 0.4586 0.125 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.64 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 261629 - diff --git a/20240531_ErCoIn_ternary_binary_backup/262131.cif b/20240531_ErCoIn_ternary_binary_backup/262131.cif deleted file mode 100644 index e10bbc1..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/262131.cif +++ /dev/null @@ -1,301 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 262131 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262131 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262131 -_database_code_PDF 04-001-3631 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 -_chemical_melting_point 1628 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.148 -_cell_length_b 7.148 -_cell_length_c 7.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.22 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.37 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262131 - diff --git a/20240531_ErCoIn_ternary_binary_backup/262132.cif b/20240531_ErCoIn_ternary_binary_backup/262132.cif deleted file mode 100644 index 7163237..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/262132.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 262132 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262132 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262132 -_database_code_PDF 04-001-3632 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 -_chemical_melting_point 1653 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.972 -_cell_length_b 4.972 -_cell_length_c 24.179 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517.64 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262132 - diff --git a/20240531_ErCoIn_ternary_binary_backup/262133.cif b/20240531_ErCoIn_ternary_binary_backup/262133.cif deleted file mode 100644 index 44e0afa..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/262133.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 262133 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262133 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262133 -_database_code_PDF 04-001-3633 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 -_chemical_melting_point 1618 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.96 -_cell_length_b 4.96 -_cell_length_c 35.967 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 766.3 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5 0.5 0.111 1 - Co2 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.055 1 - Er2 Er 6 c 0 0 0.149 1 - Co3 Co 6 c 0 0 0.278 1 - Co4 Co 6 c 0 0 0.388 1 - Co5 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.71 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262133 - diff --git a/20240531_ErCoIn_ternary_binary_backup/262134.cif b/20240531_ErCoIn_ternary_binary_backup/262134.cif deleted file mode 100644 index 68ab535..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/262134.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 262134 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262134 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262134 -_database_code_PDF 04-001-3634 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 -_chemical_melting_point 1618 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.113 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.19 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 262134 - diff --git a/20240531_ErCoIn_ternary_binary_backup/262135.cif b/20240531_ErCoIn_ternary_binary_backup/262135.cif deleted file mode 100644 index 7462699..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/262135.cif +++ /dev/null @@ -1,157 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 262135 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262135 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262135 -_database_code_PDF 04-001-3635 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 -_chemical_melting_point 1628 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.87 -_cell_length_b 4.87 -_cell_length_c 4.002 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.2 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.33 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 0 4.2 7 - 0 0 1 4 8 - 1 0 1 2.9 48 - 1 1 0 2.43 42 - 2 0 0 2.11 53 - 1 1 1 2.078 100 - 0 0 2 2.001 20 - 2 0 1 1.863 11 - 1 1 2 1.547 13 - 2 1 1 1.479 15 - 2 0 2 1.453 16 - 3 0 1 1.327 22 - 2 2 0 1.219 11 - 3 1 0 1.172 13 - -# End of data set 262135 - diff --git a/20240531_ErCoIn_ternary_binary_backup/262136.cif b/20240531_ErCoIn_ternary_binary_backup/262136.cif deleted file mode 100644 index 646f5e2..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/262136.cif +++ /dev/null @@ -1,158 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 262136 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_262136 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 262136 -_database_code_PDF 04-001-3636 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 -_chemical_melting_point 1168 - -# Bibliographic data - -_publ_section_title 'Das Zustandsbild Erbium-Kobalt' -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1966 -_journal_volume 57 -_journal_page_first 728 -_journal_page_last 731 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.902 -_cell_length_b 9.191 -_cell_length_c 6.189 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.61 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 2 1 3.25 9 - 2 1 0 3.23 ? - 0 0 2 3.09 15 - 2 0 1 3.01 11 - 2 1 1 2.86 37 - 1 0 2 2.82 33 - 2 2 0 2.76 52 - 0 3 1 2.71 ? - 1 1 2 2.69 35 - 0 2 2 2.56 6 - 1 3 1 2.55 12 - 2 2 1 2.52 111 - 1 2 2 2.4 5 - 0 4 0 2.3 21 - 2 3 9 2.29 ? - 2 1 2 2.234 12 - 3 0 1 2.158 21 - 3 1 1 2.101 5 - 1 1 3 1.934 4 - 2 4 0 1.91 3 - 1 2 3 1.815 10 - 2 1 3 1.738 4 - 4 0 1 1.663 28 - 4 1 1 1.636 4 - 2 5 0 1.622 3 - 4 2 0 1.617 3 - 0 5 2 1.583 27 - 2 5 1 1.57 15 - -# End of data set 262136 - diff --git a/20240531_ErCoIn_ternary_binary_backup/307529.cif b/20240531_ErCoIn_ternary_binary_backup/307529.cif deleted file mode 100644 index 3a7f20e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/307529.cif +++ /dev/null @@ -1,125 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 307529 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_307529 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 307529 -_database_code_PDF 04-001-8547 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 - -# Bibliographic data - -_publ_section_title -; -Etude des structures magnetiques des composes Er~3~Co et Er~3~Ni par diffraction neutronique -; -_journal_coden_ASTM SSCOA4 -_journal_name_full 'Solid State Commun.' -_journal_year 1970 -_journal_volume 8 -_journal_page_first 391 -_journal_page_last 399 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.9 -_cell_length_b 9.19 -_cell_length_c 6.19 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.5 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.11 -_pd_proc_wavelength 1.11 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 307529 - diff --git a/20240531_ErCoIn_ternary_binary_backup/312219.cif b/20240531_ErCoIn_ternary_binary_backup/312219.cif deleted file mode 100644 index c3f2abf..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/312219.cif +++ /dev/null @@ -1,136 +0,0 @@ -############################################################################## -# # -# Er-In # Er2In # 312219 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_312219 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 312219 -_database_code_PDF 04-002-1649 - -# Entry summary - -_chemical_formula_structural 'Er~2~ In' -_chemical_formula_sum 'Er2 In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 449.3 - -# Bibliographic data - -_publ_section_title 'Magnetic properties of Er~2~In' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1993 -_journal_volume 128 -_journal_page_first 267 -_journal_page_last 273 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.297 -_cell_length_b 5.297 -_cell_length_c 6.641 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 161.4 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Er - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er2 Er 2 d 0.333333 0.666667 0.75 1 - In In 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 312219 - diff --git a/20240531_ErCoIn_ternary_binary_backup/380791.cif b/20240531_ErCoIn_ternary_binary_backup/380791.cif deleted file mode 100644 index 12cc470..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/380791.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 380791 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_380791 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 380791 -_database_code_PDF 04-002-7245 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Neutron diffraction study of the pseudobinary system ErCo~2~-ErAl~2~' -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1970 -_journal_volume 41 -_journal_page_first 2326 -_journal_page_last 2330 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.13 -_cell_length_b 7.13 -_cell_length_c 7.13 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 362.5 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.45 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 380791 - diff --git a/20240531_ErCoIn_ternary_binary_backup/450164.cif b/20240531_ErCoIn_ternary_binary_backup/450164.cif deleted file mode 100644 index a9d53ab..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/450164.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Er-In # Er3In5 # 450164 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_450164 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450164 -_database_code_PDF 04-002-9681 - -# Entry summary - -_chemical_formula_structural 'Er~3~ In~5~' -_chemical_formula_sum 'Er3 In5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Pu~3~Pd~5~,oS32,63 -_chemical_formula_weight 1075.9 - -# Bibliographic data - -_publ_section_title -'The R~3~In~6~ and R~3~Tl~5~ phases of the rare earths' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 81 -_journal_page_first 45 -_journal_page_last 53 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.77 -_cell_length_b 7.955 -_cell_length_c 10.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 796.63 -_cell_formula_units_Z 4 -_space_group_IT_number 63 -_space_group_name_H-M_alt 'C m c m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, 1/2+z' - 4 '-x, y, 1/2-z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, 1/2+z' - 8 'x, y, 1/2-z' - 9 '1/2+x, 1/2+y, z' - 10 '1/2-x, 1/2-y, -z' - 11 '1/2-x, 1/2-y, 1/2+z' - 12 '1/2-x, 1/2+y, 1/2-z' - 13 '1/2-x, 1/2+y, z' - 14 '1/2+x, 1/2-y, -z' - 15 '1/2+x, 1/2-y, 1/2+z' - 16 '1/2+x, 1/2+y, 1/2-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 g 0.2219 0.2863 0.25 1 - In2 In 8 f 0 0.3147 0.0490 1 - Er1 Er 8 e 0.2018 0 0 1 - In3 In 4 c 0 0.0254 0.25 1 - Er2 Er 4 c 0 0.6251 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.97 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 450164 - diff --git a/20240531_ErCoIn_ternary_binary_backup/450174.cif b/20240531_ErCoIn_ternary_binary_backup/450174.cif deleted file mode 100644 index ab05a41..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/450174.cif +++ /dev/null @@ -1,303 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 450174 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_450174 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450174 -_database_code_PDF 04-002-9691 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Crystallographic and magnetic investigations of the intermetallic system ErCo~2~-ErAl~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 81 -_journal_page_first 5 -_journal_page_last 13 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.151 -_cell_length_b 7.151 -_cell_length_c 7.151 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.68 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 450174 - diff --git a/20240531_ErCoIn_ternary_binary_backup/450249.cif b/20240531_ErCoIn_ternary_binary_backup/450249.cif deleted file mode 100644 index c705fd0..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/450249.cif +++ /dev/null @@ -1,169 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 450249 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_450249 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 450249 -_database_code_PDF 04-002-9758 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 79 -_journal_page_first P1 -_journal_page_last P9 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.832 -_cell_length_b 6.832 -_cell_length_c 7.098 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 331.31 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 8 j 0.347 0.347 0.25 1 - Co1 Co 4 f 0.147 0.147 0 1 - In2 In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.09 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 1 1 4.92 11 - 1 1 0 4.835 2 - 1 1 1 3.991 8 - 0 0 2 3.548 5 - 0 2 0 3.418 0.5 - 1 2 0 3.055 46 - 1 1 2 2.86 60 - 1 2 1 2.807 0.5 - 0 2 2 2.46 55 - 2 2 0 2.415 26 - 1 2 2 2.316 100 - 2 2 1 2.287 7 - 0 1 3 2.238 0.5 - 0 3 1 2.168 20 - 1 3 0 2.161 79 - 1 1 3 2.124 5 - 2 2 2 1.997 13 - 2 3 0 1.894 0.5 - 1 3 2 1.843 0.5 - 2 3 1 1.83 0.5 - 0 0 4 1.775 34 - 0 4 0 1.708 5 - 2 2 3 1.691 5 - 2 3 2 1.672 12 - 1 4 0 1.657 13 - 3 3 0 1.611 11 - 0 4 2 1.539 48 - 1 2 4 1.534 33 - 2 4 0 1.528 29 - 1 4 2 1.501 27 - 3 3 2 1.467 37 - -# End of data set 450249 - diff --git a/20240531_ErCoIn_ternary_binary_backup/451606.cif b/20240531_ErCoIn_ternary_binary_backup/451606.cif deleted file mode 100644 index fe04c5c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/451606.cif +++ /dev/null @@ -1,128 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 451606 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451606 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451606 -_database_code_PDF 04-003-0994 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type U~3~Si~2~,tP10,127 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'The crystal structure of stoichiometric CoIn~3~' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1973 -_journal_volume 29 -_journal_page_first 2926 -_journal_page_last 2929 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.83 -_cell_length_b 6.83 -_cell_length_c 3.547 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 165.46 -_cell_formula_units_Z 2 -_space_group_IT_number 127 -_space_group_name_H-M_alt 'P 4/m b m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, -z' - 3 '1/2-x, 1/2+y, z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2-x, -z' - 7 '1/2-y, 1/2-x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 '1/2+x, 1/2-y, -z' - 11 '1/2+x, 1/2-y, z' - 12 'x, y, -z' - 13 '1/2+y, 1/2+x, -z' - 14 '1/2+y, 1/2+x, z' - 15 'y, -x, -z' - 16 'y, -x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(1) In 4 h 0.1542 0.6542 0.5 1 - Co Co 4 g 0.6499 0.1499 0 0.5 - In(2) In 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_wavelength 1.78892 -_pd_proc_wavelength 1.78892 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number 194 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.062 -_refine_ls_wR_factor_gt ? - -# End of data set 451606 - diff --git a/20240531_ErCoIn_ternary_binary_backup/451654.cif b/20240531_ErCoIn_ternary_binary_backup/451654.cif deleted file mode 100644 index faa2509..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/451654.cif +++ /dev/null @@ -1,124 +0,0 @@ -############################################################################## -# # -# Co-Er # Er12Co7 # 451654 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451654 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451654 -_database_code_PDF 04-003-1032 - -# Entry summary - -_chemical_formula_structural 'Er~12~ Co~7~' -_chemical_formula_sum 'Co7 Er12' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~12~Co~7~,mP38,14 -_chemical_formula_weight 2419.7 - -# Bibliographic data - -_publ_section_title -'R~12~Co~7~ compounds with R= Gd, Tb, Dy, Ho, Er' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1976 -_journal_volume 32 -_journal_page_first 2697 -_journal_page_last 2699 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.3 -_cell_length_b 11.16 -_cell_length_c 11.0388 -_cell_angle_alpha 90 -_cell_angle_beta 124.28 -_cell_angle_gamma 90 -_cell_volume 844.89 -_cell_formula_units_Z 2 -_space_group_IT_number 14 -_space_group_name_H-M_alt 'P 1 21/c 1' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, 1/2+y, 1/2-z' - 4 'x, 1/2-y, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 4 e 0.0007 0.160 0.3397 1 - Co1 Co 4 e 0.010 0.411 0.094 1 - Er2 Er 4 e 0.2476 0.2027 0.1729 1 - Er3 Er 4 e 0.2671 0.7957 0.0396 1 - Er4 Er 4 e 0.2723 0.4281 0.4137 1 - Er5 Er 4 e 0.3621 0.505 0.1528 1 - Co2 Co 4 e 0.418 0.164 0.471 1 - Co3 Co 4 e 0.591 0.194 0.152 1 - Er6 Er 4 e 0.7737 0.4296 0.1969 1 - Co4 Co 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.51 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier-de Wolff film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 451654 - diff --git a/20240531_ErCoIn_ternary_binary_backup/451794.cif b/20240531_ErCoIn_ternary_binary_backup/451794.cif deleted file mode 100644 index 10af5e9..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/451794.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 451794 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_451794 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 451794 -_database_code_PDF 04-003-1162 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Synthesis and magnetic properties of R~2~Co~17~N~x~ type interstitial compounds -; -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 1993 -_journal_volume 200 -_journal_page_first L3 -_journal_page_last L6 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.12 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.61 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.14 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 451794 - diff --git a/20240531_ErCoIn_ternary_binary_backup/452301.cif b/20240531_ErCoIn_ternary_binary_backup/452301.cif deleted file mode 100644 index 881d9cb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/452301.cif +++ /dev/null @@ -1,186 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 452301 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_452301 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 452301 -_database_code_PDF 04-003-1594 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Rare Earth Cobalt Compounds with the AB~3~ Structure' -_journal_coden_ASTM TMSAAB -_journal_name_full 'Trans. Metall. Soc. AIME' -_journal_year 1967 -_journal_volume 239 -_journal_page_first 690 -_journal_page_last 694 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co3 Co 18 h 0.5 0.5 0.083 1 - Er2 Er 6 c 0 0 0.139 1 - Co2 Co 6 c 0 0 0.333 1 - Co1 Co 3 b 0 0 0.5 1 - Er1 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type Norelco -_diffrn_radiation_type 'X-rays, Co Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 1 4.243 6 - 1 0 7 2.701 46 - 0 0 9 2.693 0.5 - 1 1 0 2.491 53 - 0 1 8 2.477 41 - 0 2 1 2.146 43 - 2 0 2 2.12 100 - 0 2 4 2.033 6 - 0 0 12 2.021 12 - 2 0 5 1.97 26 - 0 1 11 1.962 ? - 0 2 7 1.829 11 - 1 0 13 1.712 2 - 0 0 15 1.616 11 - 0 2 10 1.61 1 - 0 1 14 1.606 11 - 2 1 7 1.474 32 - 3 0 0 1.436 48 - 0 2 13 1.41 19 - 1 1 15 1.355 48 - 2 1 10 1.35 29 - 1 2 11 1.311 13 - 3 0 9 1.268 2 - 2 2 0 1.245 55 - -# End of data set 452301 - diff --git a/20240531_ErCoIn_ternary_binary_backup/452411.cif b/20240531_ErCoIn_ternary_binary_backup/452411.cif deleted file mode 100644 index 5531bf8..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/452411.cif +++ /dev/null @@ -1,137 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 452411 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_452411 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 452411 -_database_code_PDF 04-003-1688 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -'Transition element - rare earth compounds with the Cu~5~Ca structure' -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1959 -_journal_volume 12 -_journal_page_first 662 -_journal_page_last 665 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.885 -_cell_length_b 4.885 -_cell_length_c 4.002 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.71 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 452411 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454035.cif b/20240531_ErCoIn_ternary_binary_backup/454035.cif deleted file mode 100644 index 2a8e77e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454035.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rhom # 454035 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454035 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454035 -_database_code_PDF 04-003-3058 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.5~' -_chemical_formula_sum 'Co4.50 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type test_structure -_chemical_formula_weight 1268.8 - -# Bibliographic data - -_publ_section_title -; -Magnetic Properties of R~4~Co~3~-Type Intermetallic Compounds of Cobalt with Rare-Earth Metals and Yttrium -; -_journal_coden_ASTM COBAAP -_journal_name_full 'Cobalt Engl. Ed.' -_journal_year 1968 -_journal_volume ? -_journal_issue 39 -_journal_page_first 97 -_journal_page_last 101 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.36 -_cell_length_b 11.36 -_cell_length_c 3.975 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 444.25 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CoI Co 6 h 0.157 0.441 0.25 1 -ErI Er 6 h 0.246 0.225 0.25 1 -ErII Er 6 h 0.515 0.136 0.25 1 -CoII Co 2 c 0.333333 0.666667 0.25 1 -CoIII Co 2 b 0 0 0 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454035 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454260.cif b/20240531_ErCoIn_ternary_binary_backup/454260.cif deleted file mode 100644 index 652fd96..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454260.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 454260 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454260 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454260 -_database_code_PDF 04-003-3273 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -A Study of the Reaction Kinetics for the Formation of Rare Earth-Transition Metal Laves Compounds -; -_journal_coden_ASTM MTTABN -_journal_name_full 'Metall. Trans. A' -_journal_year 1975 -_journal_volume 6 -_journal_page_first 1909 -_journal_page_last 1914 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.144 -_cell_length_b 7.144 -_cell_length_c 7.144 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364.61 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.39 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454260 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454402.cif b/20240531_ErCoIn_ternary_binary_backup/454402.cif deleted file mode 100644 index 2f5f799..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454402.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 454402 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454402 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454402 -_database_code_PDF 04-003-3408 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -High field magnetization of single-crystal \g-phase hydrides HoCo~3~H~4.3~ and ErCo~3~H~4.2~ -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1992 -_journal_volume 117 -_journal_page_first 405 -_journal_page_last 412 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 24.27 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.43 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature 300 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 454402 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454412.cif b/20240531_ErCoIn_ternary_binary_backup/454412.cif deleted file mode 100644 index 73c7435..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454412.cif +++ /dev/null @@ -1,162 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 454412 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454412 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454412 -_database_code_PDF 04-003-3418 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -; -Occurrence of multiaxial spin structures in the rare earth-indium~3~ cubic compounds -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1992 -_journal_volume 116 -_journal_page_first 159 -_journal_page_last 168 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.543 -_cell_length_b 4.543 -_cell_length_c 4.543 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 93.76 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.06 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454412 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454632.cif b/20240531_ErCoIn_ternary_binary_backup/454632.cif deleted file mode 100644 index 2860f5e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454632.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 454632 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454632 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454632 -_database_code_PDF 04-003-3620 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Effect of substitution of Zr and Pr on magnetic properties of R~2~Co~17~ (R= Er, Yb) -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1982 -_journal_volume 30 -_journal_page_first 238 -_journal_page_last 242 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.305 -_cell_length_b 8.305 -_cell_length_c 8.111 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 484.49 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.16 -_cell_measurement_temperature 295 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 454632 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454659.cif b/20240531_ErCoIn_ternary_binary_backup/454659.cif deleted file mode 100644 index 2695390..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454659.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 454659 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454659 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454659 -_database_code_PDF 04-003-3646 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic behavior of Laves phase RCo~2-x~Fe~x~ (R= Ho, Er) compounds and their hydrides -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1981 -_journal_volume 25 -_journal_page_first 299 -_journal_page_last 306 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.53 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type Picker -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 454659 - diff --git a/20240531_ErCoIn_ternary_binary_backup/454664.cif b/20240531_ErCoIn_ternary_binary_backup/454664.cif deleted file mode 100644 index 5e4222b..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/454664.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 454664 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_454664 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 454664 -_database_code_PDF 04-003-3651 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic and structural characteristics of some 2:17 rare earth-cobalt systems -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1981 -_journal_volume 24 -_journal_page_first 97 -_journal_page_last 105 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.302 -_cell_length_b 8.302 -_cell_length_c 8.103 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 483.66 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 454664 - diff --git a/20240531_ErCoIn_ternary_binary_backup/456154.cif b/20240531_ErCoIn_ternary_binary_backup/456154.cif deleted file mode 100644 index 92bca91..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/456154.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 456154 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456154 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456154 -_database_code_PDF 04-003-4935 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Moment variation in rare earth transition metal C15 compounds of type AFe~2~-ACo~2~, ACo~2~-ANi~2~ -; -_journal_coden_ASTM JPFMAT -_journal_name_full 'J. Phys. F: Met. Phys.' -_journal_year 1971 -_journal_volume 1 -_journal_page_first 679 -_journal_page_last 685 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.154 -_cell_length_b 7.154 -_cell_length_c 7.154 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.14 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.35 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456154 - diff --git a/20240531_ErCoIn_ternary_binary_backup/456499.cif b/20240531_ErCoIn_ternary_binary_backup/456499.cif deleted file mode 100644 index e1b7f07..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/456499.cif +++ /dev/null @@ -1,138 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 456499 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456499 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456499 -_database_code_PDF 04-003-5249 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -'Structure of cobalt-rare earth alloys near the composition RCo~5~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1974 -_journal_volume 37 -_journal_issue 1 -_journal_page_first 105 -_journal_page_last 109 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.889 -_cell_length_b 4.889 -_cell_length_c 4.004 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.88 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456499 - diff --git a/20240531_ErCoIn_ternary_binary_backup/456504.cif b/20240531_ErCoIn_ternary_binary_backup/456504.cif deleted file mode 100644 index aa7ca72..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/456504.cif +++ /dev/null @@ -1,138 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 456504 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456504 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456504 -_database_code_PDF 04-003-5254 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -'Structure of cobalt-rare earth alloys near the composition RCo~5~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1974 -_journal_volume 37 -_journal_issue 1 -_journal_page_first 105 -_journal_page_last 109 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.887 -_cell_length_b 4.887 -_cell_length_c 4.005 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.84 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.26 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456504 - diff --git a/20240531_ErCoIn_ternary_binary_backup/456505.cif b/20240531_ErCoIn_ternary_binary_backup/456505.cif deleted file mode 100644 index 47fab0e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/456505.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er # Er0.9Co5.2 ht # 456505 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456505 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456505 -_database_code_PDF 04-003-5255 - -# Entry summary - -_chemical_formula_structural 'Er~0.9~ Co~5.2~' -_chemical_formula_sum 'Co5.2 Er0.9' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 -_chemical_formula_weight 457.0 - -# Bibliographic data - -_publ_section_title -'Structure of cobalt-rare earth alloys near the composition RCo~5~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1974 -_journal_volume 37 -_journal_issue 1 -_journal_page_first 105 -_journal_page_last 109 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.841 -_cell_length_b 4.841 -_cell_length_c 4.038 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 81.95 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Co2 Co 2 e 0 0 0.306 0.100 - Co3 Co 2 c 0.333333 0.666667 0 1 - Er1 Er 1 a 0 0 0 0.900 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.26 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 456505 - diff --git a/20240531_ErCoIn_ternary_binary_backup/456620.cif b/20240531_ErCoIn_ternary_binary_backup/456620.cif deleted file mode 100644 index 682948b..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/456620.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 456620 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456620 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456620 -_database_code_PDF 04-003-5363 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetic properties of the Er(Co~1-x~Cu~x~)~2~ and Y(Co~1-x~Cu~x~)~2~ compounds -; -_journal_coden_ASTM PHBCDQ -_journal_name_full 'Physica B+C (Amsterdam)' -_journal_year 1988 -_journal_volume 149 -_journal_page_first 352 -_journal_page_last 360 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.157 -_cell_length_b 7.157 -_cell_length_c 7.157 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.6 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.33 -_cell_measurement_temperature 300 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456620 - diff --git a/20240531_ErCoIn_ternary_binary_backup/457166.cif b/20240531_ErCoIn_ternary_binary_backup/457166.cif deleted file mode 100644 index e410fad..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/457166.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 457166 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457166 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457166 -_database_code_PDF 04-003-5870 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Magnetization studies on ErCo~3~-hydride and TmCo~3~-hydride' -_journal_coden_ASTM SSCOA4 -_journal_name_full 'Solid State Commun.' -_journal_year 1981 -_journal_volume 37 -_journal_page_first 329 -_journal_page_last 333 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.979 -_cell_length_b 4.979 -_cell_length_c 24.28 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 521.27 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.86 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 457166 - diff --git a/20240531_ErCoIn_ternary_binary_backup/457289.cif b/20240531_ErCoIn_ternary_binary_backup/457289.cif deleted file mode 100644 index e67717b..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/457289.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 457289 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457289 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457289 -_database_code_PDF 04-003-5981 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) -; -_journal_coden_ASTM SPSSA7 -_journal_name_full 'Sov. Phys. Solid State' -_journal_year 1981 -_journal_volume 23 -_journal_page_first 965 -_journal_page_last 967 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.156 -_cell_length_b 7.156 -_cell_length_c 7.156 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 366.45 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Co Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 457289 - diff --git a/20240531_ErCoIn_ternary_binary_backup/457293.cif b/20240531_ErCoIn_ternary_binary_backup/457293.cif deleted file mode 100644 index 03f4c97..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/457293.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 lt # 457293 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457293 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457293 -_database_code_PDF 04-003-5985 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type TbFe~2~,hR18,166 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) -; -_journal_coden_ASTM SPSSA7 -_journal_name_full 'Sov. Phys. Solid State' -_journal_year 1981 -_journal_volume 23 -_journal_page_first 965 -_journal_page_last 967 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.071 -_cell_length_b 5.071 -_cell_length_c 12.188 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 271.4 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 9 d 0.5 0 0.5 1 - Er1 Er 6 c 0 0 0.375 1 - Co2 Co 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.47 -_cell_measurement_temperature 32 -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 457293 - diff --git a/20240531_ErCoIn_ternary_binary_backup/457677.cif b/20240531_ErCoIn_ternary_binary_backup/457677.cif deleted file mode 100644 index c107844..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/457677.cif +++ /dev/null @@ -1,165 +0,0 @@ -############################################################################## -# # -# Co-In # CoIn3 # 457677 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457677 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457677 -_database_code_PDF 04-003-6343 - -# Entry summary - -_chemical_formula_structural 'Co In~3~' -_chemical_formula_sum 'Co In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type IrIn~3~,tP16,136 -_chemical_formula_weight 403.4 - -# Bibliographic data - -_publ_section_title -'Crystal structure of the ordered phase CoIn~3~' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1977 -_journal_volume 22 -_journal_page_first 107 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.829 -_cell_length_b 6.829 -_cell_length_c 7.094 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 330.83 -_cell_formula_units_Z 4 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' -loop_ - _atom_type_symbol - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In(i) In 8 j 0.3458 0.3458 0.25 1 - Co(f) Co 4 f 0.15 0.15 0 1 - In(e) In 4 c 0 0.5 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used 32 -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.054 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 1 1 4.92 10 - 1 1 1 3.992 8 - 1 2 0 3.054 40 - 1 1 2 2.859 58 - 0 2 2 2.46 44 - 2 2 0 2.415 13 - 1 2 2 2.315 100 - 2 2 1 2.286 2 - 0 1 3 2.234 2 - 0 3 1 2.168 59 - 1 3 0 2.16 ? - 2 2 2 1.996 5 - 0 0 4 1.773 16 - 0 4 0 1.707 2 - 2 2 3 1.689 2 - 2 3 2 1.671 3 - 1 4 0 1.656 3 - 1 4 1 1.613 5 - 0 4 2 1.538 33 - 1 2 4 1.534 ? - 1 4 2 1.501 11 - 2 4 1 1.493 ? - 3 3 2 1.466 16 - 2 2 4 1.429 4 - 1 3 4 1.371 26 - 3 4 0 1.366 ? - 1 1 5 1.361 ? - -# End of data set 457677 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525032.cif b/20240531_ErCoIn_ternary_binary_backup/525032.cif deleted file mode 100644 index 1279282..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525032.cif +++ /dev/null @@ -1,121 +0,0 @@ -############################################################################## -# # -# Co-Er # Er3Co rt # 525032 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525032 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525032 -_database_code_PDF 04-004-0551 - -# Entry summary - -_chemical_formula_structural 'Er~3~ Co' -_chemical_formula_sum 'Co Er3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Fe~3~C-b,oP16,62 -_chemical_formula_weight 560.7 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.902 -_cell_length_b 9.191 -_cell_length_c 6.189 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 392.61 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 8 d 0.1834 0.0689 0.1656 1 - Er2 Er 4 c 0.0388 0.25 0.6578 1 - Co1 Co 4 c 0.3764 0.25 0.4426 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525032 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525047.cif b/20240531_ErCoIn_ternary_binary_backup/525047.cif deleted file mode 100644 index 2c151bb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525047.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co7 # 525047 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525047 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525047 -_database_code_PDF 04-004-0566 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~7~' -_chemical_formula_sum 'Co7 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Gd~2~Co~7~,hR54,166 -_chemical_formula_weight 747.1 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.96 -_cell_length_b 4.96 -_cell_length_c 36.07 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 768.49 -_cell_formula_units_Z 6 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5 0.5 0.111 1 - Co2 Co 9 e 0.5 0 0 1 - Er1 Er 6 c 0 0 0.055 1 - Er2 Er 6 c 0 0 0.149 1 - Co3 Co 6 c 0 0 0.278 1 - Co4 Co 6 c 0 0 0.388 1 - Co5 Co 3 b 0 0 0.5 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.69 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525047 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525063.cif b/20240531_ErCoIn_ternary_binary_backup/525063.cif deleted file mode 100644 index 5cf5c4f..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525063.cif +++ /dev/null @@ -1,127 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 525063 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525063 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525063 -_database_code_PDF 04-004-0582 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.5~' -_chemical_formula_sum 'Co4.5 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1268.8 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.32 -_cell_length_b 11.32 -_cell_length_c 3.967 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 440.24 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 6 h 0.1578 0.4415 0.25 1 - Er1 Er 6 h 0.2457 0.2248 0.25 1 - Er2 Er 6 h 0.5150 0.1360 0.25 1 - Co2 Co 2 c 0.333333 0.666667 0.25 1 - Co3 Co 2 b 0 0 0 0.500 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.57 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525063 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525072.cif b/20240531_ErCoIn_ternary_binary_backup/525072.cif deleted file mode 100644 index cb5d534..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525072.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525072 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525072 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525072 -_database_code_PDF 04-004-0591 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Rare-earth cobalt intermetallic compounds' -_journal_coden_ASTM PRREA9 -_journal_name_full 'Philips Res. Rep.' -_journal_year 1971 -_journal_volume 26 -_journal_page_first 49 -_journal_page_last 64 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.972 -_cell_length_b 4.972 -_cell_length_c 24.18 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517.67 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525072 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525130.cif b/20240531_ErCoIn_ternary_binary_backup/525130.cif deleted file mode 100644 index 6ba22ed..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525130.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525130 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525130 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525130 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Electronic structure of high-resistance alloys of the V~1-x~Al~x~ system (0 <= x <= 0.4) -; -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1990 -_journal_volume 69 -_journal_issue 3 -_journal_page_first 88 -_journal_page_last 93 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525130 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525132.cif b/20240531_ErCoIn_ternary_binary_backup/525132.cif deleted file mode 100644 index ab6bfd7..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525132.cif +++ /dev/null @@ -1,152 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525132 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525132 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525132 -_database_code_PDF 04-004-0649 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Spontaneous magnetostriction of rare-earth intermetallic compounds RCo~3~' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1990 -_journal_volume 69 -_journal_issue 4 -_journal_page_first 85 -_journal_page_last 92 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525132 - diff --git a/20240531_ErCoIn_ternary_binary_backup/525969.cif b/20240531_ErCoIn_ternary_binary_backup/525969.cif deleted file mode 100644 index 4e41f2d..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/525969.cif +++ /dev/null @@ -1,154 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 525969 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_525969 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 525969 -_database_code_PDF 04-004-1372 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Structures cristallines des composes intermetalliques T~2~Co~7~ et TCo~3~ (T= terre rare ou yttrium) -; -_journal_coden_ASTM BUFCAE -_journal_name_full -'Bull. Soc. Fr. Mineral. Cristallogr.' -_journal_year 1965 -_journal_volume 88 -_journal_page_first 580 -_journal_page_last 585 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.979 -_cell_length_b 4.979 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.63 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 525969 - diff --git a/20240531_ErCoIn_ternary_binary_backup/526110.cif b/20240531_ErCoIn_ternary_binary_backup/526110.cif deleted file mode 100644 index ad155f2..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/526110.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 526110 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_526110 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 526110 -_database_code_PDF 04-004-1507 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Structures cristallines des composes intermetalliques T~2~Co~17~ dans lesquels T est un metal des terres rares ou l'yttrium -; -_journal_coden_ASTM CHDBAN -_journal_name_full 'C. R. Seances Acad. Sci., Ser. B' -_journal_year 1966 -_journal_volume 262 -_journal_page_first 1227 -_journal_page_last 1230 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.317 -_cell_length_b 8.317 -_cell_length_c 8.125 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.73 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.12 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 526110 - diff --git a/20240531_ErCoIn_ternary_binary_backup/526370.cif b/20240531_ErCoIn_ternary_binary_backup/526370.cif deleted file mode 100644 index a5807fb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/526370.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 526370 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_526370 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 526370 -_database_code_PDF 04-004-1751 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -'Pseudobinary alloys of rare earth metals with 3d metals' -_journal_coden_ASTM 33DSAV -_journal_name_full 'Proc. Rare Earth Res. Conf., 10th' -_journal_year 1973 -_journal_volume 1 -_journal_page_first 301 -_journal_page_last 310 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.178 -_cell_length_b 7.178 -_cell_length_c 7.178 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 369.84 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.24 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 526370 - diff --git a/20240531_ErCoIn_ternary_binary_backup/527461.cif b/20240531_ErCoIn_ternary_binary_backup/527461.cif deleted file mode 100644 index e347c26..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/527461.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 527461 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_527461 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 527461 -_database_code_PDF 04-004-2737 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Recent advances in the study of the magnetism of lanthanide intermetallics and their hydrides -; -_journal_coden_ASTM 52TTAR -_journal_name_full -'Proc. Int. Conf. Magn. Rare-Earths Actinides' -_journal_year 1983 -_journal_volume ? -_journal_page_first 1 -_journal_page_last 32 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.302 -_cell_length_b 8.302 -_cell_length_c 8.103 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 483.66 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 527461 - diff --git a/20240531_ErCoIn_ternary_binary_backup/528086.cif b/20240531_ErCoIn_ternary_binary_backup/528086.cif deleted file mode 100644 index a795c9c..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/528086.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo5 ht # 528086 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528086 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528086 -_database_code_PDF 04-004-3270 - -# Entry summary - -_chemical_formula_structural 'Er Co~5~' -_chemical_formula_sum 'Co5 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaCu~5~,hP6,191 -_chemical_formula_weight 461.9 - -# Bibliographic data - -_publ_section_title -; -Factors controlling the occurrence of Laves phases and AB~5~ compounds among transition elements -; -_journal_coden_ASTM TASEA7 -_journal_name_full 'Trans. Am. Soc. Met.' -_journal_year 1961 -_journal_volume 53 -_journal_page_first 479 -_journal_page_last 500 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.96 -_cell_length_b 4.96 -_cell_length_c 3.981 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 84.82 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co2 Co 3 g 0.5 0 0.5 1 - Co1 Co 2 c 0.333333 0.666667 0 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.04 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528086 - diff --git a/20240531_ErCoIn_ternary_binary_backup/528234.cif b/20240531_ErCoIn_ternary_binary_backup/528234.cif deleted file mode 100644 index b6d2a30..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/528234.cif +++ /dev/null @@ -1,162 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn rt # 528234 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528234 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528234 -_database_code_PDF 04-004-3415 - -# Entry summary - -_chemical_formula_structural 'Er In' -_chemical_formula_sum 'Er In' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CsCl,cP2,221 -_chemical_formula_weight 282.1 - -# Bibliographic data - -_publ_section_title -; -Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge -; -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1965 -_journal_volume 19 -_journal_page_first 285 -_journal_page_last 286 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.745 -_cell_length_b 3.745 -_cell_length_c 3.745 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 52.52 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 1 b 0.5 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.92 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528234 - diff --git a/20240531_ErCoIn_ternary_binary_backup/528238.cif b/20240531_ErCoIn_ternary_binary_backup/528238.cif deleted file mode 100644 index d5d4e87..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/528238.cif +++ /dev/null @@ -1,162 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 528238 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528238 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528238 -_database_code_PDF 04-004-3419 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -; -Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge -; -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1965 -_journal_volume 19 -_journal_page_first 285 -_journal_page_last 286 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.563 -_cell_length_b 4.563 -_cell_length_c 4.563 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.01 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.94 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528238 - diff --git a/20240531_ErCoIn_ternary_binary_backup/528247.cif b/20240531_ErCoIn_ternary_binary_backup/528247.cif deleted file mode 100644 index b366f84..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/528247.cif +++ /dev/null @@ -1,197 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 528247 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528247 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528247 -_database_code_PDF 04-004-3428 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Rare earth cobalt compounds with the A~2~B~17~ structure' -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1966 -_journal_volume 21 -_journal_page_first 560 -_journal_page_last 565 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.301 -_cell_length_b 8.301 -_cell_length_c 8.1 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 483.37 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CoIV Co 12 k 0.1667 0.3334 0.0 1 -CoIII Co 12 j 0.0 0.3333 0.25 1 -CoII Co 6 g 0.5 0 0 1 -CoI Co 4 f 0.333333 0.666667 0.61 1 -ErII Er 2 c 0.333333 0.666667 0.25 1 -ErI Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 9.15 -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 1 5.367 2 - 1 1 0 4.144 1 - 1 0 2 3.522 1 - 2 0 1 3.282 3 - 1 1 2 2.888 5 - 2 0 2 2.685 1 - 1 2 1 2.574 3 - 1 0 3 2.525 3 - 3 0 0 2.395 7 - 1 2 2 2.256 2 - 2 0 3 2.156 5 - 2 2 0 2.074 8 - 3 0 2 2.06 8 - 0 0 4 2.026 6 - 1 3 1 1.936 2 - 1 2 3 1.914 5 - 2 2 2 1.846 5 - 1 1 4 1.82 1 - 1 3 2 1.789 1 - 2 0 4 1.764 1 - 4 0 1 1.755 2 - 1 2 4 1.625 1 - 2 3 1 1.615 1 - 1 0 5 1.58 1 - 1 4 0 1.569 1 - 3 0 4 1.547 4 - 2 3 2 1.527 1 - 4 0 3 1.495 1 - 2 0 5 1.477 1 - 1 4 2 1.463 4 - 2 2 4 1.45 6 - 1 3 4 1.421 1 - 5 0 1 1.416 2 - 2 3 3 1.408 4 - 1 2 5 1.392 2 - 3 3 0 1.385 4 - 0 0 6 1.351 1 - 4 0 4 1.343 1 - 2 4 1 1.34 1 - 3 3 2 1.31 7 - 2 4 2 1.288 1 - 1 1 6 1.284 4 - 2 3 4 1.276 1 - 5 0 3 1.266 1 - 1 3 5 1.258 1 - 1 5 2 1.23 1 - 2 4 3 1.214 4 - 4 0 5 1.203 1 - 6 0 0 1.198 8 - -# End of data set 528247 - diff --git a/20240531_ErCoIn_ternary_binary_backup/528462.cif b/20240531_ErCoIn_ternary_binary_backup/528462.cif deleted file mode 100644 index 89878a1..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/528462.cif +++ /dev/null @@ -1,307 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 528462 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528462 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528462 -_database_code_PDF 04-004-3619 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Physical and chemical study of interaction in the ternary systems Er-Ru-Fe(Co,Ni) -; -_journal_coden_ASTM RMLYAQ -_journal_name_full 'Russ. Metall.' -_journal_year 1984 -_journal_volume ? -_journal_issue 2 -_journal_page_first 211 -_journal_page_last 213 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.145 -_cell_length_b 7.145 -_cell_length_c 7.145 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 364.76 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.38 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528462 - diff --git a/20240531_ErCoIn_ternary_binary_backup/528467.cif b/20240531_ErCoIn_ternary_binary_backup/528467.cif deleted file mode 100644 index 3db1b3a..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/528467.cif +++ /dev/null @@ -1,307 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 528467 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_528467 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 528467 -_database_code_PDF 04-004-3624 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Interaction of Laves phases formed by erbium and holmium with elements in the iron triad and ruthenium -; -_journal_coden_ASTM RMLYAQ -_journal_name_full 'Russ. Metall.' -_journal_year 1984 -_journal_volume ? -_journal_issue 4 -_journal_page_first 241 -_journal_page_last 242 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.125 -_cell_length_b 7.125 -_cell_length_c 7.125 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 361.71 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.47 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr K' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 528467 - diff --git a/20240531_ErCoIn_ternary_binary_backup/530289.cif b/20240531_ErCoIn_ternary_binary_backup/530289.cif deleted file mode 100644 index 5546017..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/530289.cif +++ /dev/null @@ -1,160 +0,0 @@ -############################################################################## -# # -# Er-In # ErIn3 # 530289 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_530289 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 530289 -_database_code_PDF 04-004-4882 - -# Entry summary - -_chemical_formula_structural 'Er In~3~' -_chemical_formula_sum 'Er In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~3~Au,cP4,221 -_chemical_formula_weight 511.7 - -# Bibliographic data - -_publ_section_title -'Magnetic Susceptibilities of Rare-Earth-Indium Compounds: PIn~3~' -_journal_coden_ASTM JCPSA6 -_journal_name_full 'J. Chem. Phys.' -_journal_year 1969 -_journal_volume 50 -_journal_page_first 137 -_journal_page_last 141 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.5636 -_cell_length_b 4.5636 -_cell_length_c 4.5636 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 95.04 -_cell_formula_units_Z 1 -_space_group_IT_number 221 -_space_group_name_H-M_alt 'P m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' -loop_ - _atom_type_symbol - In - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In In 3 c 0 0.5 0.5 1 - Er Er 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.94 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Philips PW1050' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 530289 - diff --git a/20240531_ErCoIn_ternary_binary_backup/530427.cif b/20240531_ErCoIn_ternary_binary_backup/530427.cif deleted file mode 100644 index cb1294b..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/530427.cif +++ /dev/null @@ -1,143 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 530427 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_530427 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 530427 -_database_code_PDF 04-004-4998 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'Crystal and magnetic structure of Er~2~(Co~x~Fe~1-x~)~17~ compounds' -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1990 -_journal_volume 67 -_journal_page_first 4641 -_journal_page_last 4643 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.3068 -_cell_length_b 8.3068 -_cell_length_c 8.1212 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 485.31 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co4 Co 12 k 0.169 0.338 0.0217 1 - Co3 Co 12 j -0.0455 0.3277 0.25 1 - Co2 Co 6 g 0.5 0 0 1 - Co1 Co 4 f 0.333333 0.666667 0.5948 1 - Er2 Er 2 c 0.333333 0.666667 0.25 1 - Er1 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor -; -_diffrn_radiation_type neutrons -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.2090 -_pd_proc_ls_proof_wR_factor 0.1140 -_refine_ls_R_I_factor ? - -# End of data set 530427 - diff --git a/20240531_ErCoIn_ternary_binary_backup/530650.cif b/20240531_ErCoIn_ternary_binary_backup/530650.cif deleted file mode 100644 index 6837a33..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/530650.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er0.9Co5.2 ht # 530650 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_530650 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 530650 -_database_code_PDF 04-004-5188 - -# Entry summary - -_chemical_formula_structural 'Er~0.85~ Co~5.3~' -_chemical_formula_sum 'Co5.3 Er0.85' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 -_chemical_formula_weight 454.5 - -# Bibliographic data - -_publ_section_title -; -Magnetic and crystallographic properties of some rare earth cobalt compounds with CaZn~5~ structure -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1968 -_journal_volume 39 -_journal_page_first 1717 -_journal_page_last 1720 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.87 -_cell_length_b 4.87 -_cell_length_c 4.002 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 82.2 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Co2 Co 2 e 0 0 0.306 0.150 - Co3 Co 2 c 0.333333 0.666667 0 1 - Er1 Er 1 a 0 0 0 0.850 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.18 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 530650 - diff --git a/20240531_ErCoIn_ternary_binary_backup/531340.cif b/20240531_ErCoIn_ternary_binary_backup/531340.cif deleted file mode 100644 index 0c4a6cb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/531340.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 531340 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_531340 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 531340 -_database_code_PDF 04-004-5799 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Synthesis, thermal stability, and structure of hydride phases based on RCo~3~ compounds (where R= rare earth or yttrium) -; -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1979 -_journal_volume 15 -_journal_page_first 627 -_journal_page_last 632 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.977 -_cell_length_b 4.977 -_cell_length_c 24.26 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 531340 - diff --git a/20240531_ErCoIn_ternary_binary_backup/531778.cif b/20240531_ErCoIn_ternary_binary_backup/531778.cif deleted file mode 100644 index b60422e..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/531778.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 531778 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_531778 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 531778 -_database_code_PDF 04-004-6181 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Thermodynamic and structural properties of the rare-earth Co~3~ hydrides' -_journal_coden_ASTM NCSSDY -_journal_name_full 'NATO Conf. Ser. VI' -_journal_year 1983 -_journal_volume 6 -_journal_page_first 103 -_journal_page_last 108 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.978 -_cell_length_b 4.978 -_cell_length_c 24.25 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.42 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 531778 - diff --git a/20240531_ErCoIn_ternary_binary_backup/533671.cif b/20240531_ErCoIn_ternary_binary_backup/533671.cif deleted file mode 100644 index f7121e2..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/533671.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 533671 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_533671 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 533671 -_database_code_PDF 04-004-7881 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic Anisotropy and Intersublattice Exchange Interaction in Er~2~(Co~1-x~M~x~)~17~ Intermetallic Compounds -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1978 -_journal_volume 45 -_journal_page_first 71 -_journal_page_last 76 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.326 -_cell_length_b 8.326 -_cell_length_c 8.132 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 488.2 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.09 -_cell_measurement_temperature 293 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 533671 - diff --git a/20240531_ErCoIn_ternary_binary_backup/533726.cif b/20240531_ErCoIn_ternary_binary_backup/533726.cif deleted file mode 100644 index a7852f6..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/533726.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 533726 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_533726 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 533726 -_database_code_PDF 04-004-7932 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Magnetoelastic Properties of (Rare-Earth)-Co~2~ Compounds. I. Exchange-Striction -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1976 -_journal_volume 33 -_journal_page_first 483 -_journal_page_last 489 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.15 -_cell_length_b 7.15 -_cell_length_c 7.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 365.53 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.36 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type Philips -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 533726 - diff --git a/20240531_ErCoIn_ternary_binary_backup/533744.cif b/20240531_ErCoIn_ternary_binary_backup/533744.cif deleted file mode 100644 index 062018b..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/533744.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 533744 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_533744 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 533744 -_database_code_PDF 04-004-7950 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Magnetic Characteristics and Lattice Constants of Some Pseudobinary Intermetallic Compounds of the Type R~2~T~17~ -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1974 -_journal_volume 23 -_journal_page_first K15 -_journal_page_last K18 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.33 -_cell_length_b 8.33 -_cell_length_c 8.13 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 488.55 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.08 -_cell_measurement_temperature 298 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 533744 - diff --git a/20240531_ErCoIn_ternary_binary_backup/534196.cif b/20240531_ErCoIn_ternary_binary_backup/534196.cif deleted file mode 100644 index fcd93b2..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/534196.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 534196 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534196 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534196 -_database_code_PDF 04-004-8358 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Magnetic behaviour of \g-phase hydrides RCo~3~H~4~ in high magnetic fields' -_journal_coden_ASTM PHYBE3 -_journal_name_full 'Phys. B (Amsterdam)' -_journal_year 1993 -_journal_volume 190 -_journal_page_first 315 -_journal_page_last 326 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 24.27 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.43 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 534196 - diff --git a/20240531_ErCoIn_ternary_binary_backup/542248.cif b/20240531_ErCoIn_ternary_binary_backup/542248.cif deleted file mode 100644 index e08c54d..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/542248.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 542248 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_542248 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 542248 -_database_code_PDF 04-005-4959 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -'The crystal structures of R~2~Co~17~ intermetallic compounds' -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1973 -_journal_volume 29 -_journal_page_first 2502 -_journal_page_last 2507 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.3126 -_cell_length_b 8.3126 -_cell_length_c 8.1306 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 486.55 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.12 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 542248 - diff --git a/20240531_ErCoIn_ternary_binary_backup/542270.cif b/20240531_ErCoIn_ternary_binary_backup/542270.cif deleted file mode 100644 index e0ee2e5..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/542270.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Co-Er # Er6Co4.5 rt # 542270 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_542270 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 542270 -_database_code_PDF 04-005-4980 - -# Entry summary - -_chemical_formula_structural 'Er~6~ Co~4.5~' -_chemical_formula_sum 'Co4.5 Er6' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 -_chemical_formula_weight 1268.8 - -# Bibliographic data - -_publ_section_title -; -Structure cristalline des composes intermetalliques T~4~Co~3~ (T= Y, Gd, Tb, Dy, Ho, Er et Tm) -; -_journal_coden_ASTM ACBCAR -_journal_name_full 'Acta Crystallogr. B' -_journal_year 1969 -_journal_volume 25 -_journal_page_first 710 -_journal_page_last 713 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 11.352 -_cell_length_b 11.352 -_cell_length_c 3.973 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 443.4 -_cell_formula_units_Z 2 -_space_group_IT_number 176 -_space_group_name_H-M_alt 'P 63/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x, -y, -z' - 5 '-x, -y, 1/2+z' - 6 '-y, x-y, 1/2-z' - 7 '-y, x-y, z' - 8 'x, y, 1/2-z' - 9 'x-y, x, -z' - 10 'x-y, x, 1/2+z' - 11 'y, -x+y, -z' - 12 'y, -x+y, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 6 h 0.1578 0.4415 0.25 1 - Er1 Er 6 h 0.2457 0.2248 0.25 1 - Er2 Er 6 h 0.5150 0.1360 0.25 1 - Co2 Co 2 c 0.333333 0.666667 0.25 1 - Co3 Co 2 b 0 0 0 0.500 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.50 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 542270 - diff --git a/20240531_ErCoIn_ternary_binary_backup/546194.cif b/20240531_ErCoIn_ternary_binary_backup/546194.cif deleted file mode 100644 index 879d0eb..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/546194.cif +++ /dev/null @@ -1,151 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 546194 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_546194 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 546194 -_database_code_PDF 04-005-7135 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -'Magnetostriction in Some Rare-Earth-Co~3~ Compounds' -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1980 -_journal_volume 61 -_journal_page_first 537 -_journal_page_last 541 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.97 -_cell_length_b 4.97 -_cell_length_c 24.2 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 517.7 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.93 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 546194 - diff --git a/20240531_ErCoIn_ternary_binary_backup/546459.cif b/20240531_ErCoIn_ternary_binary_backup/546459.cif deleted file mode 100644 index a1b4d20..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/546459.cif +++ /dev/null @@ -1,306 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo2 rt # 546459 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_546459 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 546459 -_database_code_PDF 04-005-7300 - -# Entry summary - -_chemical_formula_structural 'Er Co~2~' -_chemical_formula_sum 'Co2 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 285.1 - -# Bibliographic data - -_publ_section_title -; -Hydride Phases Based on Intermetallic Compounds with a Laves phase Structure Formed by Yttrium, Lanthanum, and the Lanthanides with the Metals of the Iron Triads -; -_journal_coden_ASTM RJICAQ -_journal_name_full 'Russ. J. Inorg. Chem.' -_journal_year 1979 -_journal_volume 24 -_journal_page_first 1130 -_journal_page_last 1132 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.139 -_cell_length_b 7.139 -_cell_length_c 7.139 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 363.8 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co Co 16 c 0 0 0 1 - Er Er 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 546459 - diff --git a/20240531_ErCoIn_ternary_binary_backup/554971.cif b/20240531_ErCoIn_ternary_binary_backup/554971.cif deleted file mode 100644 index a712fe8..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/554971.cif +++ /dev/null @@ -1,142 +0,0 @@ -############################################################################## -# # -# Co-Er # Er2Co17 hex # 554971 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554971 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554971 -_database_code_PDF 04-006-3758 - -# Entry summary - -_chemical_formula_structural 'Er~2~ Co~17~' -_chemical_formula_sum 'Co17 Er2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Th~2~Ni~17~,hP38,194 -_chemical_formula_weight 1336.4 - -# Bibliographic data - -_publ_section_title -; -Effects of substitution of chromium and nickel on the magnetic properties of Er~2~Co~17~ and Sm~2~Co~17~ -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1979 -_journal_volume 50 -_journal_page_first 2324 -_journal_page_last 2326 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.272 -_cell_length_b 8.272 -_cell_length_c 8.093 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 479.6 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 12 k 0.1667 0.3334 0.0 1 - Co2 Co 12 j 0.0 0.3333 0.25 1 - Co3 Co 6 g 0.5 0 0 1 - Co4 Co 4 f 0.333333 0.666667 0.61 1 - Er1 Er 2 c 0.333333 0.666667 0.25 1 - Er2 Er 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 554971 - diff --git a/20240531_ErCoIn_ternary_binary_backup/555230.cif b/20240531_ErCoIn_ternary_binary_backup/555230.cif deleted file mode 100644 index 0bb9bae..0000000 --- a/20240531_ErCoIn_ternary_binary_backup/555230.cif +++ /dev/null @@ -1,153 +0,0 @@ -############################################################################## -# # -# Co-Er # ErCo3 # 555230 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_555230 -_audit_creation_date 2024-05-31 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 555230 -_database_code_PDF 04-006-3995 - -# Entry summary - -_chemical_formula_structural 'Er Co~3~' -_chemical_formula_sum 'Co3 Er' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 344.1 - -# Bibliographic data - -_publ_section_title -; -Field induced magnetic phase transition and magnetostriction in ErCo~3~, HoCo~3~ and Nd~2~Co~7~ single crystals -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1992 -_journal_volume 111 -_journal_page_first 83 -_journal_page_last 89 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.976 -_cell_length_b 4.976 -_cell_length_c 24.27 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 520.4 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 18 h 0.5002 0.4998 0.0829 1 - Er1 Er 6 c 0 0 0.1414 1 - Co2 Co 6 c 0 0 0.3336 1 - Co3 Co 3 b 0 0 0.5 1 - Er2 Er 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 555230 - diff --git a/20240610_CN_12_14/backup/1120297.cif b/20240610_CN_12_14/backup/1120297.cif deleted file mode 100644 index 0313313..0000000 --- a/20240610_CN_12_14/backup/1120297.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Sm # Sm rt # 1120297 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1120297 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1120297 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Sm -_chemical_formula_sum Sm -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Sm,hR9,166 -_chemical_formula_weight 150.4 - -# Bibliographic data - -_publ_section_title 'Sm-Ru-Ge system at 1070 K' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2004 -_journal_volume 365 -_journal_page_first 168 -_journal_page_last 172 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.611 -_cell_length_b 3.611 -_cell_length_c 26.22 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 296.1 -_cell_formula_units_Z 9 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Sm -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Sm1 Sm 6 c 0 0 0.22222 1 - Sm2 Sm 3 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.59 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1120297 - diff --git a/20240610_CN_12_14/backup/1124275.cif b/20240610_CN_12_14/backup/1124275.cif deleted file mode 100644 index 3d758bc..0000000 --- a/20240610_CN_12_14/backup/1124275.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# La # La rt # 1124275 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1124275 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1124275 -_database_code_PDF 04-015-5944 - -# Entry summary - -_chemical_formula_structural La -_chemical_formula_sum La -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Nd,hP4,194 -_chemical_formula_weight 138.9 - -# Bibliographic data - -_publ_section_title -'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' -_journal_coden_ASTM IERME5 -_journal_name_full Intermetallics -_journal_year 2008 -_journal_volume 16 -_journal_page_first 168 -_journal_page_last 178 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.769 -_cell_length_b 3.769 -_cell_length_c 12.08 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 148.6 -_cell_formula_units_Z 4 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - La2 La 2 c 0.333333 0.666667 0.25 1 - La1 La 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.21 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1124275 - diff --git a/20240610_CN_12_14/backup/1941929.cif b/20240610_CN_12_14/backup/1941929.cif deleted file mode 100644 index ee6f11b..0000000 --- a/20240610_CN_12_14/backup/1941929.cif +++ /dev/null @@ -1,212 +0,0 @@ -############################################################################## -# # -# Fe # Fe rt # 1941929 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1941929 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1941929 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Fe -_chemical_formula_sum Fe -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 - -# Bibliographic data - -_publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1941929 - diff --git a/20240610_CN_12_14/backup/1965503.cif b/20240610_CN_12_14/backup/1965503.cif deleted file mode 100644 index 6ec43a0..0000000 --- a/20240610_CN_12_14/backup/1965503.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Ru # Ru # 1965503 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1965503 -_audit_creation_date 2024-06-09 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1965503 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Ru -_chemical_formula_sum Ru -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg,hP2,194 -_chemical_formula_weight 101.1 - -# Bibliographic data - -_publ_section_title -'Efficient overall water splitting in acid with anisotropic metal nanosheets' -_journal_coden_ASTM NCAOBW -_journal_name_full 'Nat. Commun.' -_journal_year 2021 -_journal_volume 12 -_journal_page_first 1 -_journal_page_last 9 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.7037 -_cell_length_b 2.7037 -_cell_length_c 4.2783 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 27.1 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Ru -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ru Ru 2 c 0.333333 0.666667 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.39 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, synchrotron' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1965503 - diff --git a/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json b/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json deleted file mode 100644 index 5cbd459..0000000 --- a/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.json +++ /dev/null @@ -1,88 +0,0 @@ -{ - "Fe-Fe": { - "1941929_1": [ - { - "dist": "2.504", - "mixing": "4" - } - ], - "1941929_CN14": [ - { - "dist": "2.504", - "mixing": "4" - } - ], - "528296_CN12_not_easy": [ - { - "dist": "2.373", - "mixing": "4" - } - ], - "1941929": [ - { - "dist": "2.504", - "mixing": "4" - } - ] - }, - "Sm-Sm": { - "1120297": [ - { - "dist": "3.582", - "mixing": "4" - } - ] - }, - "Ru-Ru": { - "1965503_CN12_anti": [ - { - "dist": "2.648", - "mixing": "4" - } - ], - "1965503": [ - { - "dist": "2.648", - "mixing": "4" - } - ] - }, - "Gd-Fe": { - "528296_CN12_not_easy": [ - { - "dist": "2.97", - "mixing": "4" - } - ] - }, - "La-La": { - "1124275_CN12": [ - { - "dist": "3.722", - "mixing": "4" - } - ], - "1124275": [ - { - "dist": "3.722", - "mixing": "4" - } - ] - }, - "Rh-In": { - "301467_CN12_distorted": [ - { - "dist": "2.732", - "mixing": "4" - } - ] - }, - "Nd-Rh": { - "301467_CN12_distorted": [ - { - "dist": "3.033", - "mixing": "4" - } - ] - } -} \ No newline at end of file diff --git a/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.xlsx b/20240610_CN_12_14/output_backup/20240610_CN_12_14_element_pairs.xlsx deleted file mode 100644 index 233276bf6a68b11e9e73b2df015f290ed6a0471f..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8794 zcmaia1yq!6*YyCB(kU%6APo-P4bt66hje#K34(M;cT1;qcXxw;bR!+#sPFsw$nUfM zS?iuz_gZuIy6)@Rv(G-~jI0FI6HEXA00&^o8C7k2*O?IozUu{FsNl=MN?+F2%G!=z z*V>xS*}`1vV?P4qD@0+h?13dC_Z5L1?>vdon47XF4*zOO3%~0N$0x+~iEeCS6J&B7 z9oQ8VOa2WOBHwBudR&E;jn!=OI%H3{r(Z4lgp}c-WDyfVwP#pNd;7maWE=SEq&uGf zCS+(Qh1UPTz#&62ptJ0)y`Bt@vaKBjU(#;OC5?1zGw4c1(xp#=J+6@To(aKo*oj{D zj|XVa{xGl$UU)wQ0D$(-2hg{&HT>}e*%7VM?F@(k+J=3N4s%KvLT~8Ok^}rYfT%ST z$JKA8Fvvvqmr|>Ujb-?9 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La-La, Count: 2, Distances: 3.722, 3.722 -Pair: Ru-Ru, Count: 2, Distances: 2.648, 2.648 -Pair: Gd-Fe, Count: 1, Distances: 2.970 -Pair: Nd-Rh, Count: 1, Distances: 3.033 -Pair: Rh-In, Count: 1, Distances: 2.732 -Pair: Sm-Sm, Count: 1, Distances: 3.582 - -Missing pairs: -Fe-In -Fe-Rh -Fe-Ru -Gd-Gd -Gd-In -Gd-Rh -Gd-Ru -In-In -La-Fe -La-Gd -La-In -La-Nd -La-Rh -La-Ru -La-Sm -Nd-Fe -Nd-Gd -Nd-In -Nd-Nd -Nd-Ru -Nd-Sm -Rh-Rh -Ru-In -Ru-Rh -Sm-Fe -Sm-Gd -Sm-In -Sm-Rh -Sm-Ru diff --git a/20240531_ErCoIn_ternary_binary_backup/1300872.cif b/20240611_ternary_binary_combined/1300872_bi.cif similarity index 94% rename from 20240531_ErCoIn_ternary_binary_backup/1300872.cif rename to 20240611_ternary_binary_combined/1300872_bi.cif index 9f92ece..f273091 100644 --- a/20240531_ErCoIn_ternary_binary_backup/1300872.cif +++ b/20240611_ternary_binary_combined/1300872_bi.cif @@ -6,20 +6,20 @@ # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # +# Release 2022/23 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # # # # This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # +# University of Alberta, Chemistry Department, 1-5 Installations License # # # ############################################################################## data_1300872 -_audit_creation_date 2024-05-31 +_audit_creation_date 2024-03-29 _audit_creation_method ; Pearson's Crystal Data browser diff --git a/20240531_ErCoIn_ternary_binary_backup/1955204.cif b/20240611_ternary_binary_combined/1955204.cif similarity index 100% rename from 20240531_ErCoIn_ternary_binary_backup/1955204.cif rename to 20240611_ternary_binary_combined/1955204.cif diff --git a/20240531_ErCoIn_ternary_binary_backup/1956508.cif b/20240611_ternary_binary_combined/1956508.cif similarity index 100% rename from 20240531_ErCoIn_ternary_binary_backup/1956508.cif rename to 20240611_ternary_binary_combined/1956508.cif diff --git a/20240531_ErCoIn_ternary_binary_backup/250361.cif b/20240611_ternary_binary_combined/250361.cif similarity index 100% rename from 20240531_ErCoIn_ternary_binary_backup/250361.cif rename to 20240611_ternary_binary_combined/250361.cif diff --git a/20240531_ErCoIn_ternary_binary_backup/451623.cif b/20240611_ternary_binary_combined/451623_bi.cif similarity index 93% rename from 20240531_ErCoIn_ternary_binary_backup/451623.cif rename to 20240611_ternary_binary_combined/451623_bi.cif index 25aa5ae..da307a7 100644 --- a/20240531_ErCoIn_ternary_binary_backup/451623.cif +++ b/20240611_ternary_binary_combined/451623_bi.cif @@ -1,25 +1,25 @@ ############################################################################## # # -# Co-In # CoIn2 rt # 451623 # +# Co-In # CoIn2 # 451623 # # # ############################################################################## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # +# Release 2022/23 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # +# All rights reserved. Version 2022.07 # # # # This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # +# University of Alberta, Chemistry Department, 1-5 Installations License # # # ############################################################################## data_451623 -_audit_creation_date 2024-05-31 +_audit_creation_date 2024-03-29 _audit_creation_method ; Pearson's Crystal Data browser diff --git a/20240531_ErCoIn_ternary_binary_backup/1000761.cif b/20240612_ternary_only/1000761.cif similarity index 100% rename from 20240531_ErCoIn_ternary_binary_backup/1000761.cif rename to 20240612_ternary_only/1000761.cif diff --git a/20240531_ErCoIn_ternary_binary_backup/1840445.cif b/20240612_ternary_only/1840445.cif similarity index 100% rename from 20240531_ErCoIn_ternary_binary_backup/1840445.cif rename to 20240612_ternary_only/1840445.cif diff --git a/20240616_cifkit_test/300159.cif b/20240616_cifkit_test/300159.cif deleted file mode 100644 index 3b0adc5..0000000 --- a/20240616_cifkit_test/300159.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Eu-Ge-Rh # EuRh2Ge2 # 300159 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300159 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300159 -_database_code_PDF 04-001-3808 - -# Entry summary - -_chemical_formula_structural 'Eu Rh~2~ Ge~2~' -_chemical_formula_sum 'Eu Ge2 Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 503.0 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.164 -_cell_length_b 4.164 -_cell_length_c 10.601 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 183.8 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Eu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Eu1 Eu 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300159 - diff --git a/20240616_cifkit_test/300161.cif b/20240616_cifkit_test/300161.cif deleted file mode 100644 index cc95ae6..0000000 --- a/20240616_cifkit_test/300161.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Nd-Rh # NdRh2Ge2 # 300161 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300161 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300161 -_database_code_PDF 04-001-3810 - -# Entry summary - -_chemical_formula_structural 'Nd Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Nd Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 495.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.143 -_cell_length_b 4.143 -_cell_length_c 10.408 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 178.6 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Nd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Nd1 Nd 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.21 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300161 - diff --git a/20240616_cifkit_test/300162.cif b/20240616_cifkit_test/300162.cif deleted file mode 100644 index 08b44b7..0000000 --- a/20240616_cifkit_test/300162.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Pr-Rh # PrRh2Ge2 # 300162 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300162 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300162 -_database_code_PDF 04-001-3811 - -# Entry summary - -_chemical_formula_structural 'Pr Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Pr Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 491.9 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.147 -_cell_length_b 4.147 -_cell_length_c 10.436 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 179.5 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Pr -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Pr1 Pr 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300162 - diff --git a/20240616_cifkit_test/300163.cif b/20240616_cifkit_test/300163.cif deleted file mode 100644 index 3c0bcda..0000000 --- a/20240616_cifkit_test/300163.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Ru-Tb # TbRu2Ge2 # 300163 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300163 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300163 -_database_code_PDF 04-001-3812 - -# Entry summary - -_chemical_formula_structural 'Tb Ru~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Ru2 Tb' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 506.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.221 -_cell_length_b 4.221 -_cell_length_c 9.879 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 176 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - Tb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - Tb1 Tb 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.55 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300163 - diff --git a/20240616_cifkit_test/300164.cif b/20240616_cifkit_test/300164.cif deleted file mode 100644 index 38206fb..0000000 --- a/20240616_cifkit_test/300164.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Gd-Ge-Ru # GdRu2Ge2 # 300164 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300164 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300164 -_database_code_PDF 04-001-3813 - -# Entry summary - -_chemical_formula_structural 'Gd Ru~2~ Ge~2~' -_chemical_formula_sum 'Gd Ge2 Ru2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 504.6 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.231 -_cell_length_b 4.231 -_cell_length_c 9.895 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 177.1 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - Gd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - Gd1 Gd 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.46 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300164 - diff --git a/20240616_cifkit_test/300169.cif b/20240616_cifkit_test/300169.cif deleted file mode 100644 index fb44b94..0000000 --- a/20240616_cifkit_test/300169.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-La-Ru # LaRu2Ge2 # 300169 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300169 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300169 -_database_code_PDF 04-001-3818 - -# Entry summary - -_chemical_formula_structural 'La Ru~2~ Ge~2~' -_chemical_formula_sum 'Ge2 La Ru2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 486.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.288 -_cell_length_b 4.288 -_cell_length_c 10.133 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 186.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - La1 La 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.67 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300169 - diff --git a/20240531_ErCoIn_ternary_binary_backup/1644636.cif b/20240623_teranry_3_unique_elements/1644636.cif similarity index 100% rename from 20240531_ErCoIn_ternary_binary_backup/1644636.cif rename to 20240623_teranry_3_unique_elements/1644636.cif diff --git a/20240531_ErCoIn_ternary_binary_backup/380954.cif b/20240623_teranry_3_unique_elements/1955204.cif similarity index 84% rename from 20240531_ErCoIn_ternary_binary_backup/380954.cif rename to 20240623_teranry_3_unique_elements/1955204.cif index 75219e8..446180b 100644 --- a/20240531_ErCoIn_ternary_binary_backup/380954.cif +++ b/20240623_teranry_3_unique_elements/1955204.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er # Er2Co17 hex # 380954 # +# Co-Er # Er2Co17 hex # 1955204 # # # ############################################################################## # # @@ -18,14 +18,14 @@ # # ############################################################################## -data_380954 +data_1955204 _audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 380954 -_database_code_PDF 04-002-7370 +#_database_code_PCD 1955204 +_database_code_PDF ? # Entry summary @@ -39,13 +39,13 @@ _chemical_formula_weight 1336.4 # Bibliographic data _publ_section_title -'Effect of beryllium on magnetism of R~2~Co~17~Be' +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' _journal_coden_ASTM JMMMDC _journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1995 -_journal_volume 140/144 -_journal_page_first 1005 -_journal_page_last 1006 +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 _journal_language English loop_ _publ_author_name @@ -56,13 +56,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 8.31 -_cell_length_b 8.31 -_cell_length_c 8.15 +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 487.4 +_cell_volume 487.8 _cell_formula_units_Z 2 _space_group_IT_number 194 _space_group_name_H-M_alt 'P 63/m m c' @@ -119,12 +119,12 @@ loop_ _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 +_exptl_crystal_density_diffrn 9.10 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_radiation X-rays _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_radiation_type ? _diffrn_reflns_number ? @@ -136,5 +136,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 380954 +# End of data set 1955204 diff --git a/20240531_ErCoIn_ternary_binary_backup/260192.cif b/20240623_teranry_3_unique_elements/250361.cif similarity index 91% rename from 20240531_ErCoIn_ternary_binary_backup/260192.cif rename to 20240623_teranry_3_unique_elements/250361.cif index e508e59..1a5bd42 100644 --- a/20240531_ErCoIn_ternary_binary_backup/260192.cif +++ b/20240623_teranry_3_unique_elements/250361.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Co-Er # ErCo2 rt # 260192 # +# Co-Er # ErCo2 rt # 250361 # # # ############################################################################## # # @@ -18,14 +18,14 @@ # # ############################################################################## -data_260192 +data_250361 _audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 260192 -_database_code_PDF 04-001-1833 +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 # Entry summary @@ -40,14 +40,14 @@ _chemical_formula_weight 285.1 _publ_section_title ; -Interaction of Laves phases formed by erbium and holmium with elements of the iron subgroup and ruthenium +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt ; _journal_coden_ASTM JCOMAH _journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 92 -_journal_page_first L21 -_journal_page_last L22 +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 _journal_language English loop_ _publ_author_name @@ -58,13 +58,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 7.14 -_cell_length_b 7.14 -_cell_length_c 7.14 +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 363.99 +_cell_volume 366.08 _cell_formula_units_Z 8 _space_group_IT_number 227 _space_group_name_H-M_alt 'F d -3 m (origin choice 2)' @@ -282,9 +282,9 @@ loop_ _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.41 +_exptl_crystal_density_diffrn 10.35 _cell_measurement_temperature ? -_cell_measurement_radiation X-rays +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device ? @@ -299,5 +299,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 260192 +# End of data set 250361 diff --git a/20250604_CN_4_methods/250064.cif b/20250604_CN_4_methods/250064.cif deleted file mode 100644 index 4012b01..0000000 --- a/20250604_CN_4_methods/250064.cif +++ /dev/null @@ -1,137 +0,0 @@ -############################################################################## -# # -# Mo-Os # Mo0.65Os0.35 # 250064 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250064 -_audit_creation_date 2024-06-04 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250064 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Mo~0.7~ Os~0.3~' -_chemical_formula_sum 'Mo0.7 Os0.3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type (Cr~0.49~Fe~0.51~),tP30,136 -_chemical_formula_weight 124.2 -_chemical_melting_point 2658 - -# Bibliographic data - -_publ_section_title -'The constitution diagram of the system molybdenum-osmium' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1962 -_journal_volume 4 -_journal_page_first 436 -_journal_page_last 450 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.632 -_cell_length_b 9.632 -_cell_length_c 4.95 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 459.24 -_cell_formula_units_Z 30 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Mo - Os -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Mo1A Mo 8 j 0.31733 0.31733 0.24798 0.700 -Os1B Os 8 j 0.31733 0.31733 0.24798 0.300 -Mo2A Mo 8 i 0.06609 0.26067 0 0.700 -Os2B Os 8 i 0.06609 0.26067 0 0.300 -Mo3A Mo 8 i 0.13122 0.53651 0 0.700 -Os3B Os 8 i 0.13122 0.53651 0 0.300 -Mo4A Mo 4 g 0.39864 0.60136 0 0.700 -Os4B Os 4 g 0.39864 0.60136 0 0.300 -Mo5A Mo 2 a 0 0 0 0.700 -Os5B Os 2 a 0 0 0 0.300 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 13.48 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250064 - diff --git a/20250604_CN_4_methods/250064_backup.cif b/20250604_CN_4_methods/250064_backup.cif deleted file mode 100644 index 4012b01..0000000 --- a/20250604_CN_4_methods/250064_backup.cif +++ /dev/null @@ -1,137 +0,0 @@ -############################################################################## -# # -# Mo-Os # Mo0.65Os0.35 # 250064 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250064 -_audit_creation_date 2024-06-04 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250064 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Mo~0.7~ Os~0.3~' -_chemical_formula_sum 'Mo0.7 Os0.3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type (Cr~0.49~Fe~0.51~),tP30,136 -_chemical_formula_weight 124.2 -_chemical_melting_point 2658 - -# Bibliographic data - -_publ_section_title -'The constitution diagram of the system molybdenum-osmium' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1962 -_journal_volume 4 -_journal_page_first 436 -_journal_page_last 450 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.632 -_cell_length_b 9.632 -_cell_length_c 4.95 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 459.24 -_cell_formula_units_Z 30 -_space_group_IT_number 136 -_space_group_name_H-M_alt 'P 42/m n m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, 1/2-z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2+x, 1/2-z' - 7 '1/2-y, 1/2+x, 1/2+z' - 8 '-y, -x, -z' - 9 '-y, -x, z' - 10 '1/2+x, 1/2-y, 1/2-z' - 11 '1/2+x, 1/2-y, 1/2+z' - 12 'x, y, -z' - 13 '1/2+y, 1/2-x, 1/2-z' - 14 '1/2+y, 1/2-x, 1/2+z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Mo - Os -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Mo1A Mo 8 j 0.31733 0.31733 0.24798 0.700 -Os1B Os 8 j 0.31733 0.31733 0.24798 0.300 -Mo2A Mo 8 i 0.06609 0.26067 0 0.700 -Os2B Os 8 i 0.06609 0.26067 0 0.300 -Mo3A Mo 8 i 0.13122 0.53651 0 0.700 -Os3B Os 8 i 0.13122 0.53651 0 0.300 -Mo4A Mo 4 g 0.39864 0.60136 0 0.700 -Os4B Os 4 g 0.39864 0.60136 0 0.300 -Mo5A Mo 2 a 0 0 0 0.700 -Os5B Os 2 a 0 0 0 0.300 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 13.48 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250064 - diff --git a/20250604_CN_4_methods/251552.cif b/20250604_CN_4_methods/251552.cif deleted file mode 100644 index 40b3972..0000000 --- a/20250604_CN_4_methods/251552.cif +++ /dev/null @@ -1,150 +0,0 @@ -############################################################################## -# # -# Hf-Ni # Hf2Ni # 251552 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_251552 -_audit_creation_date 2024-06-07 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 251552 -_database_code_PDF 04-001-0945 - -# Entry summary - -_chemical_formula_structural 'Hf~2~ Ni' -_chemical_formula_sum 'Hf2 Ni' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CuAl~2~,tI12,140 -_chemical_formula_weight 415.7 - -# Bibliographic data - -_publ_section_title -; -Compounds and pseudo-binary alloys with the CuAl~2~(C16)-type structure. I. Preparation and X-ray results -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1972 -_journal_volume 27 -_journal_page_first 169 -_journal_page_last 186 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.405 -_cell_length_b 6.405 -_cell_length_c 5.252 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 215.46 -_cell_formula_units_Z 4 -_space_group_IT_number 140 -_space_group_name_H-M_alt 'I 4/m c m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, 1/2-z' - 5 '-x, y, 1/2+z' - 6 '-y, -x, 1/2-z' - 7 '-y, -x, 1/2+z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, 1/2-z' - 11 'x, -y, 1/2+z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, 1/2-z' - 16 'y, x, 1/2+z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1-z' - 21 '1/2-x, 1/2+y, 1+z' - 22 '1/2-y, 1/2-x, 1-z' - 23 '1/2-y, 1/2-x, 1+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1-z' - 27 '1/2+x, 1/2-y, 1+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1-z' - 32 '1/2+y, 1/2+x, 1+z' -loop_ - _atom_type_symbol - Hf - Ni -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Hf Hf 8 h 0.163 0.663 0 1 - Ni Ni 4 a 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.82 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 8 -_diffrn_reflns_theta_max 60 -_pd_proc_2theta_range_min 16 -_pd_proc_2theta_range_max 120 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.10 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 251552 - diff --git a/20250604_CN_4_methods/457848.cif b/20250604_CN_4_methods/457848.cif deleted file mode 100644 index 8d3a9d4..0000000 --- a/20250604_CN_4_methods/457848.cif +++ /dev/null @@ -1,191 +0,0 @@ -############################################################################## -# # -# Ni-Ta # Ta6.5Ni6.5 # 457848 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457848 -_audit_creation_date 2024-06-07 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457848 -_database_code_PDF 04-003-6504 - -# Entry summary - -_chemical_formula_structural 'Ta~6.5~ Ni~6.5~' -_chemical_formula_sum 'Ni6.50 Ta6.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W~6~Fe~7~,hR39,166 -_chemical_formula_weight 1557.7 - -# Bibliographic data - -_publ_section_title -'Compounds of the W~6~Fe~7~ type in the Ta-Ni and Nb-Ni systems' -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1962 -_journal_volume 7 -_journal_page_first 165 -_journal_page_last 168 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.921 -_cell_length_b 4.921 -_cell_length_c 26.905 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 564.25 -_cell_formula_units_Z 3 -_space_group_IT_number 166 -_space_group_name_H-M_alt 'R -3 m h' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, z' - 3 '-x+y, y, z' - 4 '-x, -x+y, -z' - 5 '-x, -y, -z' - 6 '-y, -x, z' - 7 '-y, x-y, z' - 8 'x, x-y, z' - 9 'x-y, -y, -z' - 10 'x-y, x, -z' - 11 'y, -x+y, -z' - 12 'y, x, -z' - 13 '2/3+x, 1/3+y, 1/3+z' - 14 '2/3-x+y, 1/3-x, 1/3+z' - 15 '2/3-x+y, 1/3+y, 1/3+z' - 16 '2/3-x, 1/3-x+y, 1/3-z' - 17 '2/3-x, 1/3-y, 1/3-z' - 18 '2/3-y, 1/3-x, 1/3+z' - 19 '2/3-y, 1/3+x-y, 1/3+z' - 20 '2/3+x, 1/3+x-y, 1/3+z' - 21 '2/3+x-y, 1/3-y, 1/3-z' - 22 '2/3+x-y, 1/3+x, 1/3-z' - 23 '2/3+y, 1/3-x+y, 1/3-z' - 24 '2/3+y, 1/3+x, 1/3-z' - 25 '1/3+x, 2/3+y, 2/3+z' - 26 '1/3-x+y, 2/3-x, 2/3+z' - 27 '1/3-x+y, 2/3+y, 2/3+z' - 28 '1/3-x, 2/3-x+y, 2/3-z' - 29 '1/3-x, 2/3-y, 2/3-z' - 30 '1/3-y, 2/3-x, 2/3+z' - 31 '1/3-y, 2/3+x-y, 2/3+z' - 32 '1/3+x, 2/3+x-y, 2/3+z' - 33 '1/3+x-y, 2/3-y, 2/3-z' - 34 '1/3+x-y, 2/3+x, 2/3-z' - 35 '1/3+y, 2/3-x+y, 2/3-z' - 36 '1/3+y, 2/3+x, 2/3-z' -loop_ - _atom_type_symbol - Ni - Ta -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ni Ni 18 h 0.5 0.5 0.09 1 -Ta3 Ta 6 c 0 0 0.052 1 -Ta1 Ta 6 c 0 0 0.154 1 -Ta2 Ta 6 c 0 0 0.333 1 -Ni2 Ni 3 b 0 0 0.5 0.5 -Ta4 Ta 3 b 0 0 0.5 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 13.75 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 0 0 6 4.46 3 - 0 1 5 3.29 3 - 0 1 8 2.68 5 - 1 1 0 2.46 35 - 1 1 3 2.37 10 - 1 0 10 2.28 25 - 0 0 12 2.24 15 - 1 1 6 2.15 40 - 0 2 1 2.12 30 - 0 2 4 2.04 5 - 2 0 5 1.984 20 - 1 1 9 1.905 15 - 0 2 7 1.87 10 - 0 2 10 1.67 10 - 1 1 12 1.654 10 - 1 2 2 1.604 5 - 2 1 4 1.567 15 - 0 0 18 1.495 10 - 1 2 8 1.452 15 - 3 0 0 1.42 35 - 2 1 10 1.383 40 - 3 0 6 1.354 50 - 1 2 11 1.346 60 - 0 2 16 1.316 50 - 3 0 9 1.28 80 - 2 1 13 1.27 30 - 2 2 0 1.23 100 - 3 0 12 1.198 5 - 2 2 6 1.185 10 - 1 3 4 1.165 10 - -# End of data set 457848 - diff --git a/20250604_CN_4_methods/URhIn.cif b/20250604_CN_4_methods/URhIn.cif deleted file mode 100644 index d5e63c3..0000000 --- a/20250604_CN_4_methods/URhIn.cif +++ /dev/null @@ -1,127 +0,0 @@ -############################################################################## -# # -# In-Rh-U # URhIn # 380981 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_380981 -_audit_creation_date 2023-07-02 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 380981 -_database_code_PDF 04-002-7389 - -# Entry summary - -_chemical_formula_structural 'U Rh In' -_chemical_formula_sum 'In Rh U' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type ZrNiAl,hP9,189 -_chemical_formula_weight 455.8 - -# Bibliographic data - -_publ_section_title -'Magnetic structures of some UTM compounds' -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1995 -_journal_volume 140/144 -_journal_page_first 1377 -_journal_page_last 1378 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.476 -_cell_length_b 7.476 -_cell_length_c 3.881 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 187.9 -_cell_formula_units_Z 3 -_space_group_IT_number 189 -_space_group_name_H-M_alt 'P -6 2 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x, -x+y, -z' - 5 '-x, -x+y, z' - 6 '-y, x-y, -z' - 7 '-y, x-y, z' - 8 'x, y, -z' - 9 'x-y, -y, -z' - 10 'x-y, -y, z' - 11 'y, x, -z' - 12 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - In - U - Rh -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - In1 In 3 g 0.2505 0 0.5 1 - U1 U 3 f 0.5925 0 0 1 - Rh1 Rh 2 d 0.333333 0.666667 0.5 1 - Rh2 Rh 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.09 -_cell_measurement_temperature ? -_cell_measurement_radiation neutrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 380981 - diff --git a/20250605_Mo/1012697.cif b/20250605_Mo/1012697.cif deleted file mode 100644 index 3b370d1..0000000 --- a/20250605_Mo/1012697.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1012697 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1012697 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1012697 -_database_code_PDF 04-021-9606 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -High temperature X-ray metallography. I. A new Debye-Scherrer camera for use at very high temperatures. II. A new parafocusing camera. III. Applications to the study of chromium, hafnium, molybdenum, rhodium, ruthenium, and tungsten -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1963 -_journal_volume 5 -_journal_page_first 258 -_journal_page_last 270 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1719 -_cell_length_b 3.1719 -_cell_length_c 3.1719 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.9 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.98 -_cell_measurement_temperature 1528 -_cell_measurement_radiation 'X-rays, Cu K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1012697 - diff --git a/20250605_Mo/1040273.cif b/20250605_Mo/1040273.cif deleted file mode 100644 index 5a58dac..0000000 --- a/20250605_Mo/1040273.cif +++ /dev/null @@ -1,221 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1040273 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1040273 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1040273 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title 'Molybdenum (Cubic)' -_journal_coden_ASTM NBSCAA -_journal_name_full 'Natl. Bur. Stand. Circ. (U.S.)' -_journal_year 1953 -_journal_volume 539 -_journal_issue 1 -_journal_page_first 20 -_journal_page_last 21 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1472 -_cell_length_b 3.1472 -_cell_length_c 3.1472 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature 299 -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5405 -_pd_proc_wavelength 1.5405 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 1 0 2.225 100 - 2 0 0 1.574 21 - 2 1 1 1.285 39 - 2 2 0 1.113 11 - 3 1 0 0.995 17 - 2 2 2 0.909 7 - 3 2 1 0.841 26 - -# End of data set 1040273 - diff --git a/20250605_Mo/1210794.cif b/20250605_Mo/1210794.cif deleted file mode 100644 index ca8dc05..0000000 --- a/20250605_Mo/1210794.cif +++ /dev/null @@ -1,203 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1210794 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1210794 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1210794 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'A constitutional investigation of the Mo-Pd-Rh ternary system at 1100 \%C' -_journal_coden_ASTM JNUMAM -_journal_name_full 'J. Nucl. Mater.' -_journal_year 1991 -_journal_volume 186 -_journal_page_first 39 -_journal_page_last 46 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.146 -_cell_length_b 3.146 -_cell_length_c 3.146 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.1 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1210794 - diff --git a/20250605_Mo/1210864.cif b/20250605_Mo/1210864.cif deleted file mode 100644 index 29ad00c..0000000 --- a/20250605_Mo/1210864.cif +++ /dev/null @@ -1,203 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1210864 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1210864 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1210864 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'The Ternary Alloy System Molybdenum-Rhenium-Hafnium' -_journal_coden_ASTM ASMQAW -_journal_name_full 'ASM Trans. Q.' -_journal_year 1963 -_journal_volume 56 -_journal_page_first 49 -_journal_page_last 67 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1210864 - diff --git a/20250605_Mo/1214004.cif b/20250605_Mo/1214004.cif deleted file mode 100644 index 67341bc..0000000 --- a/20250605_Mo/1214004.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1214004 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1214004 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1214004 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Structure and identity period of the crystal lathce of vanadium-chromium-molybdenum alloys -; -_journal_coden_ASTM DBLRAC -_journal_name_full 'Dokl. Akad. Nauk BSSR' -_journal_year 1976 -_journal_volume 20 -_journal_page_first 1068 -_journal_page_last 1071 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.15 -_cell_length_b 3.15 -_cell_length_c 3.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.3 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.19 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1214004 - diff --git a/20250605_Mo/1323467.cif b/20250605_Mo/1323467.cif deleted file mode 100644 index 4eee007..0000000 --- a/20250605_Mo/1323467.cif +++ /dev/null @@ -1,211 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1323467 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1323467 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1323467 -_database_code_PDF 04-014-7435 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Sr~2~MgMoO~6-d~: structure, phase stability, and cation site order control of reduction -; -_journal_coden_ASTM CMATEX -_journal_name_full 'Chem. Mater.' -_journal_year 2007 -_journal_volume 19 -_journal_page_first 1035 -_journal_page_last 1043 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1461 -_cell_length_b 3.1461 -_cell_length_c 3.1461 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.1 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo1 Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -PANalytical X'Pert MPD -; -_diffrn_radiation_type 'X-rays, Co Ka1' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'direct methods' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.0430 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1323467 - diff --git a/20250605_Mo/1323471.cif b/20250605_Mo/1323471.cif deleted file mode 100644 index 8e3904d..0000000 --- a/20250605_Mo/1323471.cif +++ /dev/null @@ -1,211 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1323471 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1323471 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1323471 -_database_code_PDF 04-014-7439 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Sr~2~MgMoO~6-d~: structure, phase stability, and cation site order control of reduction -; -_journal_coden_ASTM CMATEX -_journal_name_full 'Chem. Mater.' -_journal_year 2007 -_journal_volume 19 -_journal_page_first 1035 -_journal_page_last 1043 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1468 -_cell_length_b 3.1468 -_cell_length_c 3.1468 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo1 Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'neutrons, time-of-flight' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, HRPD -; -_diffrn_radiation_type 'neutrons, time-of-flight' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'direct methods' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.0659 -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1323471 - diff --git a/20250605_Mo/1324292.cif b/20250605_Mo/1324292.cif deleted file mode 100644 index 4e7a7e7..0000000 --- a/20250605_Mo/1324292.cif +++ /dev/null @@ -1,235 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1324292 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1324292 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1324292 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'X-ray crystal analysis of thirteen common metals' -_journal_coden_ASTM PHRVAO -_journal_name_full 'Phys. Rev.' -_journal_year 1921 -_journal_volume 17 -_journal_page_first 571 -_journal_page_last 588 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.143 -_cell_length_b 3.143 -_cell_length_c 3.143 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 10.28 -_exptl_crystal_density_diffrn 10.26 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.712 -_pd_proc_wavelength 0.712 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.712 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'crystal chemical considerations' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 1 0 2.215 100 - 2 0 0 1.569 50 - 2 1 1 1.283 100 - 2 2 0 1.109 35 - 3 1 0 0.993 60 - 2 2 2 0.907 10 - 3 2 1 0.839 70 - 4 0 0 0.784 5 - 3 3 0 0.739 30 - 4 2 0 0.702 20 - 3 3 2 0.669 20 - 4 2 2 0.641 20 - 4 3 1 0.616 35 - 5 2 1 0.574 25 - 4 4 0 0.554 5 - 5 3 0 0.538 25 - 6 0 0 0.523 20 - -# End of data set 1324292 - diff --git a/20250605_Mo/1324324.cif b/20250605_Mo/1324324.cif deleted file mode 100644 index 559e16e..0000000 --- a/20250605_Mo/1324324.cif +++ /dev/null @@ -1,222 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1324324 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1324324 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1324324 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Precision measurements of the lattice constants of twelve common metals' -_journal_coden_ASTM PHRVAO -_journal_name_full 'Phys. Rev.' -_journal_year 1925 -_journal_volume 25 -_journal_page_first 753 -_journal_page_last 761 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.142 -_cell_length_b 3.142 -_cell_length_c 3.142 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.27 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 1 0 2.22 10 - 2 0 0 1.572 8 - 2 1 1 1.281 10 - 2 2 0 1.11 7 - 3 1 0 0.992 9 - 2 2 2 0.907 4 - 3 2 1 0.839 8 - 4 0 0 0.785 3 - 4 1 1 0.74 6 - 4 2 0 0.702 5 - -# End of data set 1324324 - diff --git a/20250605_Mo/1602683.cif b/20250605_Mo/1602683.cif deleted file mode 100644 index 3100d2d..0000000 --- a/20250605_Mo/1602683.cif +++ /dev/null @@ -1,204 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1602683 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1602683 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1602683 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title 'The positions of atoms in metals' -_journal_coden_ASTM TAEEA5 -_journal_name_full 'Trans. Am. Inst. Electr. Eng.' -_journal_year 1919 -_journal_volume 38 -_journal_page_first 1445 -_journal_page_last 1466 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.15 -_cell_length_b 3.15 -_cell_length_c 3.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.3 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.19 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_wavelength 0.712 -_pd_proc_wavelength 0.712 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1602683 - diff --git a/20250605_Mo/1715410.cif b/20250605_Mo/1715410.cif deleted file mode 100644 index cf3c55c..0000000 --- a/20250605_Mo/1715410.cif +++ /dev/null @@ -1,202 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1715410 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1715410 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1715410 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title 'Over den bouv van mengkristallen' -_journal_coden_ASTM PYSIA7 -_journal_name_full 'Physica (The Hague)' -_journal_year 1926 -_journal_volume 6 -_journal_page_first 64 -_journal_page_last 69 -_journal_language Dutch -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.14 -_cell_length_b 3.14 -_cell_length_c 3.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.29 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1715410 - diff --git a/20250605_Mo/1832000.cif b/20250605_Mo/1832000.cif deleted file mode 100644 index 07f2a75..0000000 --- a/20250605_Mo/1832000.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1832000 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1832000 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1832000 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -New Mo~3~Pb phase with A15 structure formed in solid solutions of film molybdenum - lead system -; -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 2014 -_journal_volume 115 -_journal_page_first 500 -_journal_page_last 506 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.143 -_cell_length_b 3.143 -_cell_length_c 3.143 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.26 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54051 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1832000 - diff --git a/20250605_Mo/1928758.cif b/20250605_Mo/1928758.cif deleted file mode 100644 index e982481..0000000 --- a/20250605_Mo/1928758.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1928758 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1928758 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1928758 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 2892(4) - -# Bibliographic data - -_publ_section_title 'Ti-Mo System' -_journal_coden_ASTM CPDDT0 -_journal_name_full -; -Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V -; -_journal_year 1969 -_journal_volume ? -_journal_page_first 66 -_journal_page_last 68 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1474 -_cell_length_b 3.1474 -_cell_length_c 3.1474 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1928758 - diff --git a/20250605_Mo/1928761.cif b/20250605_Mo/1928761.cif deleted file mode 100644 index 2619515..0000000 --- a/20250605_Mo/1928761.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1928761 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1928761 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1928761 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 2892(9) - -# Bibliographic data - -_publ_section_title 'Zr-Mo System' -_journal_coden_ASTM CPDDT0 -_journal_name_full -; -Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V -; -_journal_year 1969 -_journal_volume ? -_journal_page_first 86 -_journal_page_last 89 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1928761 - diff --git a/20250605_Mo/1928767.cif b/20250605_Mo/1928767.cif deleted file mode 100644 index 6affb04..0000000 --- a/20250605_Mo/1928767.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1928767 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1928767 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1928767 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 2892(4) - -# Bibliographic data - -_publ_section_title 'Hf-Mo System' -_journal_coden_ASTM CPDDT0 -_journal_name_full -; -Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V -; -_journal_year 1969 -_journal_volume ? -_journal_page_first 102 -_journal_page_last 105 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1928767 - diff --git a/20250605_Mo/1928796.cif b/20250605_Mo/1928796.cif deleted file mode 100644 index 6688a6b..0000000 --- a/20250605_Mo/1928796.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1928796 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1928796 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1928796 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 2892(4) - -# Bibliographic data - -_publ_section_title 'Nb-Mo System' -_journal_coden_ASTM CPDDT0 -_journal_name_full -; -Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V -; -_journal_year 1969 -_journal_volume ? -_journal_page_first 131 -_journal_page_last 133 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1928796 - diff --git a/20250605_Mo/1928805.cif b/20250605_Mo/1928805.cif deleted file mode 100644 index 5119383..0000000 --- a/20250605_Mo/1928805.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1928805 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1928805 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1928805 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 2892 - -# Bibliographic data - -_publ_section_title 'Ta-Mo System' -_journal_coden_ASTM CPDDT0 -_journal_name_full -; -Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V -; -_journal_year 1969 -_journal_volume ? -_journal_page_first 142 -_journal_page_last 143 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1928805 - diff --git a/20250605_Mo/1928812.cif b/20250605_Mo/1928812.cif deleted file mode 100644 index a188d6a..0000000 --- a/20250605_Mo/1928812.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1928812 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1928812 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1928812 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 2892 - -# Bibliographic data - -_publ_section_title 'Mo-W System' -_journal_coden_ASTM CPDDT0 -_journal_name_full -; -Comp. Phase Diagram Data, Ternary Phase Equil. TM-B-C-Si, AFML-Tr-65-2, Part V -; -_journal_year 1969 -_journal_volume ? -_journal_page_first 154 -_journal_page_last 156 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1474 -_cell_length_b 3.1474 -_cell_length_c 3.1474 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1928812 - diff --git a/20250605_Mo/1949632.cif b/20250605_Mo/1949632.cif deleted file mode 100644 index aecea30..0000000 --- a/20250605_Mo/1949632.cif +++ /dev/null @@ -1,204 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1949632 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1949632 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1949632 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source -'Moon (Luna 24 AS mission), Mare Crisum' -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Structural state of native molybdenum in the lunar regolith' -_journal_coden_ASTM DESOAP -_journal_name_full 'Dokl. Earth Sci.' -_journal_year 2016 -_journal_volume 471 -_journal_page_first 1154 -_journal_page_last 1157 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.15 -_cell_length_b 3.15 -_cell_length_c 3.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.3 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.19 -_cell_measurement_temperature ? -_cell_measurement_radiation electrons -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'electron diffraction' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1949632 - diff --git a/20250605_Mo/1962402.cif b/20250605_Mo/1962402.cif deleted file mode 100644 index 9c5d302..0000000 --- a/20250605_Mo/1962402.cif +++ /dev/null @@ -1,202 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 1962402 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1962402 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1962402 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title 'Synthesis of molybdenum nitrides' -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 2020 -_journal_volume 56 -_journal_page_first 1113 -_journal_page_last 1121 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.146 -_cell_length_b 3.146 -_cell_length_c 3.146 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.1 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1962402 - diff --git a/20250605_Mo/250097.cif b/20250605_Mo/250097.cif deleted file mode 100644 index 77ba0c6..0000000 --- a/20250605_Mo/250097.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 250097 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250097 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250097 -_database_code_PDF 04-001-0059 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'The constitution of the chromium-niobium-molybdenum system' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1961 -_journal_volume 3 -_journal_page_first 44 -_journal_page_last 61 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1463 -_cell_length_b 3.1463 -_cell_length_c 3.1463 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.15 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_wavelength 1.7889 -_pd_proc_wavelength 1.7889 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250097 - diff --git a/20250605_Mo/250190.cif b/20250605_Mo/250190.cif deleted file mode 100644 index c54fc43..0000000 --- a/20250605_Mo/250190.cif +++ /dev/null @@ -1,203 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 250190 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250190 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250190 -_database_code_PDF 04-001-0113 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Relations between the structures of phases in the system platinum-molybdenum' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1964 -_journal_volume 6 -_journal_page_first 451 -_journal_page_last 460 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250190 - diff --git a/20250605_Mo/250388.cif b/20250605_Mo/250388.cif deleted file mode 100644 index 43eb840..0000000 --- a/20250605_Mo/250388.cif +++ /dev/null @@ -1,203 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 250388 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250388 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250388 -_database_code_PDF 04-001-0273 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'The constitution diagram of the tungsten-molybdenum-osmium system' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1965 -_journal_volume 9 -_journal_page_first 190 -_journal_page_last 205 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour 'gray silver, mirror-like' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka, Cr Ka, Zn Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250388 - diff --git a/20250605_Mo/250697.cif b/20250605_Mo/250697.cif deleted file mode 100644 index b9674e3..0000000 --- a/20250605_Mo/250697.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 250697 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250697 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250697 -_database_code_PDF 04-001-0379 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -The solid-solubility of oxygen in Nb and Nb-rich Nb-Hf, Nb-Mo and Nb-W alloys. Part III: The ternary systems Nb-Mo-O and Nb-W-O -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1967 -_journal_volume 13 -_journal_page_first 338 -_journal_page_last 351 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250697 - diff --git a/20250605_Mo/250709.cif b/20250605_Mo/250709.cif deleted file mode 100644 index 46537c1..0000000 --- a/20250605_Mo/250709.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 250709 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250709 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250709 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -The solid solubility of nitrogen in Nb and Nb-rich Nb-Hf, Nb-Mo and Nb-W alloys. Part II: The ternary systems Nb-Hf-N, Nb-Mo-N and Nb-W-N -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1967 -_journal_volume 13 -_journal_page_first 413 -_journal_page_last 430 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250709 - diff --git a/20250605_Mo/260171.cif b/20250605_Mo/260171.cif deleted file mode 100644 index ba76ce6..0000000 --- a/20250605_Mo/260171.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 260171 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260171 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260171 -_database_code_PDF 04-001-1814 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -The effect of silicon, aluminium and germanium on the stabilization of the C14 polymorph of HfMo~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1983 -_journal_volume 92 -_journal_page_first 67 -_journal_page_last 74 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.141 -_cell_length_b 3.141 -_cell_length_c 3.141 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 30.99 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.28 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 260171 - diff --git a/20250605_Mo/261168.cif b/20250605_Mo/261168.cif deleted file mode 100644 index fda76d2..0000000 --- a/20250605_Mo/261168.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 261168 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_261168 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 261168 -_database_code_PDF 04-001-2734 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Aufbau und Mikroharte der Zwei- und Dreistoffsysteme der Metalle Niob, Tantal, Molybdan und Wolfram -; -_journal_coden_ASTM MEFGAZ -_journal_name_full Metallforschung -_journal_year 1946 -_journal_volume 1 -_journal_page_first 53 -_journal_page_last 56 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.14 -_cell_length_b 3.14 -_cell_length_c 3.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 30.96 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.29 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 261168 - diff --git a/20250605_Mo/261440.cif b/20250605_Mo/261440.cif deleted file mode 100644 index b2173da..0000000 --- a/20250605_Mo/261440.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 261440 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_261440 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 261440 -_database_code_PDF 04-001-2999 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Untersuchung der Dreistoffsysteme der Va- und VIa-Metalle mit Bor und Kohlenstoff -; -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1963 -_journal_volume 54 -_journal_page_first 345 -_journal_page_last 353 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 261440 - diff --git a/20250605_Mo/304922.cif b/20250605_Mo/304922.cif deleted file mode 100644 index 6ad6993..0000000 --- a/20250605_Mo/304922.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 304922 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_304922 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 304922 -_database_code_PDF 04-001-7225 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'The phase diagram for the rhenium-molybdenum system' -_journal_coden_ASTM RJICAQ -_journal_name_full 'Russ. J. Inorg. Chem.' -_journal_year 1959 -_journal_volume 4 -_journal_page_first 190 -_journal_page_last 195 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.14 -_cell_length_b 3.14 -_cell_length_c 3.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.29 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 304922 - diff --git a/20250605_Mo/305024.cif b/20250605_Mo/305024.cif deleted file mode 100644 index 666b4db..0000000 --- a/20250605_Mo/305024.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 305024 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_305024 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 305024 -_database_code_PDF 04-001-7301 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -An X-ray diffraction study of high-temperature solid solutions in the chromium-molybdenum-tungsten system -; -_journal_coden_ASTM RJICAQ -_journal_name_full 'Russ. J. Inorg. Chem.' -_journal_year 1961 -_journal_volume 6 -_journal_page_first 590 -_journal_page_last 595 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.148 -_cell_length_b 3.148 -_cell_length_c 3.148 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.21 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 305024 - diff --git a/20250605_Mo/309030.cif b/20250605_Mo/309030.cif deleted file mode 100644 index a92d21e..0000000 --- a/20250605_Mo/309030.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 309030 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_309030 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 309030 -_database_code_PDF 04-001-9279 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Effect of tantalum and rhenium on the electrical properties of MoS~2~' -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1971 -_journal_volume 7 -_journal_page_first 381 -_journal_page_last 384 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.145 -_cell_length_b 3.145 -_cell_length_c 3.145 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.1 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.24 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 309030 - diff --git a/20250605_Mo/311289.cif b/20250605_Mo/311289.cif deleted file mode 100644 index 61eb818..0000000 --- a/20250605_Mo/311289.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 311289 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_311289 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 311289 -_database_code_PDF 04-002-0890 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -High temperature structure and thermal expansion of some metals as determined by X-ray diffraction data. I. Platinum, tantalum, niobium and molybdenum -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1951 -_journal_volume 22 -_journal_page_first 424 -_journal_page_last 428 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1474 -_cell_length_b 3.1474 -_cell_length_c 3.1474 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature 291 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 291 -_diffrn_measurement_device 'high-temperature camera' -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 311289 - diff --git a/20250605_Mo/313786.cif b/20250605_Mo/313786.cif deleted file mode 100644 index d950d4e..0000000 --- a/20250605_Mo/313786.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 313786 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_313786 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 313786 -_database_code_PDF 04-002-2703 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Activity-composition relations in refractory oxide solid solutions at high temperatures: The system Cr~2~O~3~-Al~2~O~3~ -; -_journal_coden_ASTM JACTAW -_journal_name_full 'J. Am. Ceram. Soc.' -_journal_year 1992 -_journal_volume 75 -_journal_page_first 1412 -_journal_page_last 1415 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.146 -_cell_length_b 3.146 -_cell_length_c 3.146 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.1 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 313786 - diff --git a/20250605_Mo/452158.cif b/20250605_Mo/452158.cif deleted file mode 100644 index 0127e6e..0000000 --- a/20250605_Mo/452158.cif +++ /dev/null @@ -1,203 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 452158 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_452158 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 452158 -_database_code_PDF 04-003-1483 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Constitution of Niobium (Columbium)-Molybdenum-Carbon Alloys' -_journal_coden_ASTM TMSAAB -_journal_name_full 'Trans. Metall. Soc. AIME' -_journal_year 1967 -_journal_volume 239 -_journal_page_first 1796 -_journal_page_last 1808 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 452158 - diff --git a/20250605_Mo/453052.cif b/20250605_Mo/453052.cif deleted file mode 100644 index a433dfb..0000000 --- a/20250605_Mo/453052.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 453052 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_453052 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 453052 -_database_code_PDF 04-003-2218 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Structure and mechanical properties of Ta-Mo alloy single crystals' -_journal_coden_ASTM AMETAR -_journal_name_full 'Acta Metall.' -_journal_year 1966 -_journal_volume 14 -_journal_page_first 621 -_journal_page_last 635 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.146 -_cell_length_b 3.146 -_cell_length_c 3.146 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.14 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature 296 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 296 -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 453052 - diff --git a/20250605_Mo/453847.cif b/20250605_Mo/453847.cif deleted file mode 100644 index 0e5bcdd..0000000 --- a/20250605_Mo/453847.cif +++ /dev/null @@ -1,205 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 453847 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_453847 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 453847 -_database_code_PDF 04-003-2919 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title 'The chromium-molybdenum diagram' -_journal_coden_ASTM DANKAS -_journal_name_full 'Dokl. Akad. Nauk SSSR' -_journal_year 1964 -_journal_volume 155 -_journal_page_first 611 -_journal_page_last 614 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.139 -_cell_length_b 3.139 -_cell_length_c 3.139 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 30.93 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.30 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 453847 - diff --git a/20250605_Mo/456873.cif b/20250605_Mo/456873.cif deleted file mode 100644 index 85af280..0000000 --- a/20250605_Mo/456873.cif +++ /dev/null @@ -1,207 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 456873 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456873 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456873 -_database_code_PDF 04-003-5588 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Systems Titanium-Molybdenum and Titanium-Columbium' -_journal_coden_ASTM TAIMAF -_journal_name_full -'Trans. Am. Inst. Min., Metall. Pet. Eng.' -_journal_year 1951 -_journal_volume 191 -_journal_page_first 881 -_journal_page_last 888 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.14 -_cell_length_b 3.14 -_cell_length_c 3.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 30.96 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.29 -_cell_measurement_temperature 300 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 300 -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456873 - diff --git a/20250605_Mo/456885.cif b/20250605_Mo/456885.cif deleted file mode 100644 index 8b2f7cc..0000000 --- a/20250605_Mo/456885.cif +++ /dev/null @@ -1,207 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 456885 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_456885 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 456885 -_database_code_PDF 04-003-5598 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Constitution of Iron-Chromium-Molybdenum Alloys at 1200 \%F' -_journal_coden_ASTM TAIMAF -_journal_name_full -'Trans. Am. Inst. Min., Metall. Pet. Eng.' -_journal_year 1951 -_journal_volume 191 -_journal_page_first 331 -_journal_page_last 335 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.149 -_cell_length_b 3.149 -_cell_length_c 3.149 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.23 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.20 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 456885 - diff --git a/20250605_Mo/457970.cif b/20250605_Mo/457970.cif deleted file mode 100644 index f6757b6..0000000 --- a/20250605_Mo/457970.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 457970 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_457970 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457970 -_database_code_PDF 04-003-6605 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Short range order of Ta-Mo b.c.c. alloys' -_journal_coden_ASTM SCRMBU -_journal_name_full 'Scr. Metall.' -_journal_year 1970 -_journal_volume 4 -_journal_page_first 213 -_journal_page_last 217 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.14 -_cell_length_b 3.14 -_cell_length_c 3.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 30.96 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.29 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 457970 - diff --git a/20250605_Mo/458684.cif b/20250605_Mo/458684.cif deleted file mode 100644 index f38c431..0000000 --- a/20250605_Mo/458684.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 458684 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_458684 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 458684 -_database_code_PDF 04-003-7246 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -The constitution of molybdenum-rhodium and molybdenum-palladium alloys. The construction of two laboratory furnaces for the use above 2000 \%C -; -_journal_coden_ASTM JIMEAP -_journal_name_full 'J. Inst. Met.' -_journal_year 1958/59 -_journal_volume 87 -_journal_page_first 265 -_journal_page_last 272 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 458684 - diff --git a/20250605_Mo/458727.cif b/20250605_Mo/458727.cif deleted file mode 100644 index 62b94c8..0000000 --- a/20250605_Mo/458727.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 458727 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_458727 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 458727 -_database_code_PDF 04-003-7287 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -The constitution of gold-molybdenum alloys, with particular reference to the solubility of molybdenum in gold -; -_journal_coden_ASTM JIMEAP -_journal_name_full 'J. Inst. Met.' -_journal_year 1953/54 -_journal_volume 82 -_journal_page_first 471 -_journal_page_last 474 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1467 -_cell_length_b 3.1467 -_cell_length_c 3.1467 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.16 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Unicam film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 458727 - diff --git a/20250605_Mo/527281.cif b/20250605_Mo/527281.cif deleted file mode 100644 index e9f0aaf..0000000 --- a/20250605_Mo/527281.cif +++ /dev/null @@ -1,207 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 527281 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_527281 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 527281 -_database_code_PDF 04-004-2564 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Resistivities and Lattice-Parameters of Some Palladium and Niobium Alloys' -_journal_coden_ASTM 18ISAZ -_journal_name_full -'Met. Space Age: Plansee Proc., Pap. Plansee Semin. "De Re Met.", 5th' -_journal_year 1965 -_journal_volume ? -_journal_page_first 577 -_journal_page_last 587 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1468 -_cell_length_b 3.1468 -_cell_length_c 3.1468 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.16 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature 295 -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 295 -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 527281 - diff --git a/20250605_Mo/529731.cif b/20250605_Mo/529731.cif deleted file mode 100644 index 8e8291e..0000000 --- a/20250605_Mo/529731.cif +++ /dev/null @@ -1,210 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 529731 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_529731 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 529731 -_database_code_PDF 04-004-4395 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'X-Ray Analysis of Technetium-Molybdenum Alloys' -_journal_coden_ASTM BAPCAQ -_journal_name_full -'Bull. Acad. Pol. Sci., Ser. Sci. Chim.' -_journal_year 1963 -_journal_volume 11 -_journal_page_first 305 -_journal_page_last 309 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_wavelength 1.54051 -_pd_proc_wavelength 1.54051 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_radiation_wavelength 1.54051 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 529731 - diff --git a/20250605_Mo/534168.cif b/20250605_Mo/534168.cif deleted file mode 100644 index c896e61..0000000 --- a/20250605_Mo/534168.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 534168 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534168 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534168 -_database_code_PDF 04-004-8334 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Untersuchungen im System Vanadin-Molybdan-Kohlenstoff Stabilisierung des kubischen Molybdankarbids -; -_journal_coden_ASTM PLPUA5 -_journal_name_full 'Planseeber. Pulvermetall.' -_journal_year 1962 -_journal_volume 10 -_journal_page_first 42 -_journal_page_last 64 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.144 -_cell_length_b 3.144 -_cell_length_c 3.144 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.08 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.25 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 534168 - diff --git a/20250605_Mo/534333.cif b/20250605_Mo/534333.cif deleted file mode 100644 index 3b75f42..0000000 --- a/20250605_Mo/534333.cif +++ /dev/null @@ -1,207 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 534333 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534333 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534333 -_database_code_PDF 04-004-8483 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 -_chemical_melting_point 3273 - -# Bibliographic data - -_publ_section_title -'The alloys of molybdenum and tantalum' -_journal_coden_ASTM JIMEAP -_journal_name_full 'J. Inst. Met.' -_journal_year 1951/52 -_journal_volume 80 -_journal_page_first 143 -_journal_page_last 146 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1467 -_cell_length_b 3.1467 -_cell_length_c 3.1467 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.16 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 10.17 -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature 293 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 293 -_diffrn_measurement_device 'Unicam film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 534333 - diff --git a/20250605_Mo/534555.cif b/20250605_Mo/534555.cif deleted file mode 100644 index db555e6..0000000 --- a/20250605_Mo/534555.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 534555 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534555 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534555 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Lattice Constants, Thermal Expansion Coefficients and Densities of Molybdenum and the Solubility of Sulphur, Selenium and Tellurium in it at 1100 \%C -; -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1968 -_journal_volume 59 -_journal_page_first 492 -_journal_page_last 495 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature 298 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 298 -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 534555 - diff --git a/20250605_Mo/534556.cif b/20250605_Mo/534556.cif deleted file mode 100644 index dcf759b..0000000 --- a/20250605_Mo/534556.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 534556 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534556 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534556 -_database_code_PDF 04-004-8671 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Lattice Constants, Thermal Expansion Coefficients and Densities of Molybdenum and the Solubility of Sulphur, Selenium and Tellurium in it at 1100 \%C -; -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1968 -_journal_volume 59 -_journal_page_first 492 -_journal_page_last 495 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.17 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature 298 -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 298 -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 534556 - diff --git a/20250605_Mo/534840.cif b/20250605_Mo/534840.cif deleted file mode 100644 index cb1a967..0000000 --- a/20250605_Mo/534840.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 534840 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_534840 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 534840 -_database_code_PDF 04-004-8878 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'Lattice parameter study of titanium-molybdenum and niobium-molybdenum alloys' -_journal_coden_ASTM TIIMA3 -_journal_name_full 'Trans. Indian Inst. Met.' -_journal_year 1967 -_journal_volume 20 -_journal_page_first 53 -_journal_page_last 54 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1463 -_cell_length_b 3.1463 -_cell_length_c 3.1463 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.15 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 534840 - diff --git a/20250605_Mo/535031.cif b/20250605_Mo/535031.cif deleted file mode 100644 index 1316afc..0000000 --- a/20250605_Mo/535031.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 535031 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_535031 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 535031 -_database_code_PDF 04-004-9059 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'A study of arc-melted molybdenum-rich chromium-molybdenum alloys' -_journal_coden_ASTM TASEA7 -_journal_name_full 'Trans. Am. Soc. Met.' -_journal_year 1950 -_journal_volume 42 -_journal_page_first 1008 -_journal_page_last 1032 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.14 -_cell_length_b 3.14 -_cell_length_c 3.14 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 30.96 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.29 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'General Electric XRD' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 535031 - diff --git a/20250605_Mo/546208.cif b/20250605_Mo/546208.cif deleted file mode 100644 index fb5e064..0000000 --- a/20250605_Mo/546208.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 546208 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_546208 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 546208 -_database_code_PDF 04-005-7149 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Untersuchungen der elektrischen Leitfahigkeit und des Magnetowiderstandes im System Molybdan-Sauerstoff -; -_journal_coden_ASTM PSSABA -_journal_name_full 'Phys. Status Solidi A' -_journal_year 1980 -_journal_volume 62 -_journal_page_first 615 -_journal_page_last 624 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.141 -_cell_length_b 3.141 -_cell_length_c 3.141 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 10.22 -_exptl_crystal_density_diffrn 10.28 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 546208 - diff --git a/20250605_Mo/554360.cif b/20250605_Mo/554360.cif deleted file mode 100644 index 74b3f23..0000000 --- a/20250605_Mo/554360.cif +++ /dev/null @@ -1,206 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 554360 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554360 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554360 -_database_code_PDF 04-006-3234 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title 'Specific heat of bcc Mo~1-x~Tc~x~' -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 1979 -_journal_volume 19 -_journal_page_first 5704 -_journal_page_last 5710 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.147 -_cell_length_b 3.147 -_cell_length_c 3.147 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 554360 - diff --git a/20250605_Mo/554708.cif b/20250605_Mo/554708.cif deleted file mode 100644 index 57892de..0000000 --- a/20250605_Mo/554708.cif +++ /dev/null @@ -1,208 +0,0 @@ -############################################################################## -# # -# Mo # Mo # 554708 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554708 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554708 -_database_code_PDF 04-006-3534 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -; -Elastic constants of niobium-molybdenum alloys in the temperature range -190 to +100 \%C -; -_journal_coden_ASTM JAPIAU -_journal_name_full 'J. Appl. Phys.' -_journal_year 1972 -_journal_volume 43 -_journal_page_first 3306 -_journal_page_last 3312 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.15 -_cell_length_b 3.15 -_cell_length_c 3.15 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.3 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 10.223 -_exptl_crystal_density_diffrn 10.19 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 554708 - diff --git a/20250605_Mo/Mo.zip b/20250605_Mo/Mo.zip deleted file mode 100644 index 63de34b79da3e3e844cbc667f0182d842121ae83..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 104237 zcmZ6yWl&w)wzZu=a0>)?cXv&2cXxMpm*8#-cXxM!ySoH;TR?D!0N-No^WJmsS4GvF zwdOE>J)^bWy1W$l7t~LmK0$vnWEoWFNJlMog8KC78}_G9h@f9(>=>9BnV8wRIOvTm zOqiFt21dxt(w z^&ov=k&Q$ar?)RyNVaZ0=c 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-############################################################################## -# # -# Mo # Mo # 250121 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250121 -_audit_creation_date 2024-06-05 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250121 -_database_code_PDF 04-001-0074 - -# Entry summary - -_chemical_formula_structural Mo -_chemical_formula_sum Mo -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 95.9 - -# Bibliographic data - -_publ_section_title -'The equilibrium diagram of the system molybdenum-cobalt' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1963 -_journal_volume 5 -_journal_page_first 314 -_journal_page_last 324 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.1467 -_cell_length_b 3.1467 -_cell_length_c 3.1467 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 31.16 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Mo -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Mo Mo 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co K, Cu K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Unicam film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250121 - diff --git a/20250605_Mo/output_backup/20250605_Mo_element_pairs.json b/20250605_Mo/output_backup/20250605_Mo_element_pairs.json deleted file mode 100644 index a123679..0000000 --- a/20250605_Mo/output_backup/20250605_Mo_element_pairs.json +++ /dev/null @@ -1,322 +0,0 @@ -{ - "Mo-Mo": { - "1214004": [ - { - "dist": "2.728", - "mixing": "4" - } - ], - "1832000": [ - { - "dist": "2.722", - "mixing": "4" - } - ], - "554360": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "534333": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "250388": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "1602683": [ - { - "dist": "2.728", - "mixing": "4" - } - ], - "261168": [ - { - "dist": "2.719", - "mixing": "4" - } - ], - "311289": [ - { - "dist": "2.726", - "mixing": "4" - } - ], - "453052": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "1928761": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "452158": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "261440": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "534168": [ - { - "dist": "2.723", - "mixing": "4" - } - ], - "260171": [ - { - "dist": "2.72", - "mixing": "4" - } - ], - "1928758": [ - { - "dist": "2.726", - "mixing": "4" - } - ], - "534555": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "457970": [ - { - "dist": "2.719", - "mixing": "4" - } - ], - "1012697": [ - { - "dist": "2.747", - "mixing": "4" - } - ], - "1928767": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "534556": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "1715410": [ - { - "dist": "2.719", - "mixing": "4" - } - ], - "456885": [ - { - "dist": "2.727", - "mixing": "4" - } - ], - "1040273": [ - { - "dist": "2.726", - "mixing": "4" - } - ], - "1949632": [ - { - "dist": "2.728", - "mixing": "4" - } - ], - "453847": [ - { - "dist": "2.718", - "mixing": "4" - } - ], - "313786": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "250697": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "1928805": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "554708": [ - { - "dist": "2.728", - "mixing": "4" - } - ], - "250709": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "1928812": [ - { - "dist": "2.726", - "mixing": "4" - } - ], - "527281": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "Mo_test": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "1928796": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - "250097": [ - { - "dist": "2.725", - "mixing": "4" - } - ], - 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/dev/null @@ -1,4 +0,0 @@ -Summary: -Pair: Mo-Mo, Count: 53, Distances: 2.718, 2.719, 2.719, 2.719, 2.719, 2.719, 2.719, 2.720, 2.720, 2.721, 2.722, 2.722, 2.723, 2.724, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.725, 2.726, 2.726, 2.726, 2.726, 2.726, 2.727, 2.728, 2.728, 2.728, 2.728, 2.747 - -Missing pairs: diff --git a/20250605_Mo/output_backup/updated_20250605_Mo_site_pairs.json b/20250605_Mo/output_backup/updated_20250605_Mo_site_pairs.json deleted file mode 100644 index e391331..0000000 --- a/20250605_Mo/output_backup/updated_20250605_Mo_site_pairs.json +++ /dev/null @@ -1,428 +0,0 @@ -{ - "Mo-Mo": { - "1214004": [ - { - "dist": "2.728", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1832000": [ - { - "dist": "2.722", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "554360": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "534333": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "250388": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1602683": [ - { - "dist": "2.728", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "261168": [ - { - "dist": "2.719", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "311289": [ - { - "dist": "2.726", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "453052": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1928761": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "452158": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "261440": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "534168": [ - { - "dist": "2.723", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "260171": [ - { - "dist": "2.720", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1928758": [ - { - "dist": "2.726", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "534555": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "457970": [ - { - "dist": "2.719", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1012697": [ - { - "dist": "2.747", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1928767": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "534556": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1715410": [ - { - "dist": "2.719", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "456885": [ - { - "dist": "2.727", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1040273": [ - { - "dist": "2.726", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1949632": [ - { - "dist": "2.728", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "453847": [ - { - "dist": "2.718", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "313786": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "250697": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1928805": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "554708": [ - { - "dist": "2.728", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "250709": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1928812": [ - { - "dist": "2.726", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "527281": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "Mo_test": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1928796": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "250097": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "458684": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "458727": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1210794": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "529731": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "456873": [ - { - "dist": "2.719", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "305024": [ - { - "dist": "2.726", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "309030": [ - { - "dist": "2.724", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "534840": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1962402": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1324324": [ - { - "dist": "2.721", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "250190": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1324292": [ - { - "dist": "2.722", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "546208": [ - { - "dist": "2.720", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1323467": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "304922": [ - { - "dist": "2.719", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1323471": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "535031": [ - { - "dist": "2.719", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ], - "1210864": [ - { - "dist": "2.725", - "mixing": "4", - "formula": "Mo", - "structure_type": "W" - } - ] - } -} \ No newline at end of file diff --git a/cif-backup-files/20240304_binary_files/Nd5Si3.cif b/cif-backup-files/20240304_binary_files/Nd5Si3.cif deleted file mode 100644 index 9b87421..0000000 --- a/cif-backup-files/20240304_binary_files/Nd5Si3.cif +++ /dev/null @@ -1,146 +0,0 @@ -############################################################################## -# # -# Nd-Si # Nd5Si3 tet # 1720931 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_1720931 -_audit_creation_date 2023-07-06 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1720931 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Nd~5~ Si~3~' -_chemical_formula_sum 'Nd5 Si3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cr~5~B~3~,tI32,140 -_chemical_formula_weight 805.5 - -# Bibliographic data - -_publ_section_title -'Isothermal section of Nd-Zr-Si ternary system at 773 K' -_journal_coden_ASTM JREAE6 -_journal_name_full 'J. Rare Earths' -_journal_year 2012 -_journal_volume 30 -_journal_page_first 79 -_journal_page_last 83 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.7924 -_cell_length_b 7.7924 -_cell_length_c 13.748 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 834.8 -_cell_formula_units_Z 4 -_space_group_IT_number 140 -_space_group_name_H-M_alt 'I 4/m c m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, 1/2-z' - 5 '-x, y, 1/2+z' - 6 '-y, -x, 1/2-z' - 7 '-y, -x, 1/2+z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, 1/2-z' - 11 'x, -y, 1/2+z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, 1/2-z' - 16 'y, x, 1/2+z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1-z' - 21 '1/2-x, 1/2+y, 1+z' - 22 '1/2-y, 1/2-x, 1-z' - 23 '1/2-y, 1/2-x, 1+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1-z' - 27 '1/2+x, 1/2-y, 1+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1-z' - 32 '1/2+y, 1/2+x, 1+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Nd - Si -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Nd1 Nd 16 l 0.166 0.666 0.15 1 - Si1 Si 8 h 0.625 0.125 0 1 - Nd2 Nd 4 c 0 0 0 1 - Si2 Si 4 a 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.41 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1720931 - diff --git a/cif-backup-files/20240304_binary_files/RhSb2.cif b/cif-backup-files/20240304_binary_files/RhSb2.cif deleted file mode 100755 index d45ea0f..0000000 --- a/cif-backup-files/20240304_binary_files/RhSb2.cif +++ /dev/null @@ -1,116 +0,0 @@ -############################################################################## -# # -# Rh-Sb # RhSb2 rt # 457859 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_457859 -_audit_creation_date 2023-07-06 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 457859 -_database_code_PDF 04-003-6515 - -# Entry summary - -_chemical_formula_structural 'Rh Sb~2~' -_chemical_formula_sum 'Rh Sb2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CoSb~2~,mP12,14 -_chemical_formula_weight 346.4 - -# Bibliographic data - -_publ_section_title -; -Structures of compounds in the MSb~2~ group: CoSb~2~, RhSb~2~, IrSb~2~, and \a-RhBi~2~ -; -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1962 -_journal_volume 6 -_journal_page_first 704 -_journal_page_last 711 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.57 -_cell_length_b 6.52 -_cell_length_c 6.66 -_cell_angle_alpha 90 -_cell_angle_beta 116.9 -_cell_angle_gamma 90 -_cell_volume 254.42 -_cell_formula_units_Z 4 -_space_group_IT_number 14 -_space_group_name_H-M_alt 'P 1 21/c 1' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, 1/2+y, 1/2-z' - 4 'x, 1/2-y, 1/2+z' -loop_ - _atom_type_symbol - Sb - Rh -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Sb1 Sb 4 e 0.15 0.64 0.327 1 -Rh Rh 4 e 0.223 0.0 0.212 1 -Sb2 Sb 4 e 0.34 0.367 0.127 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 8.9 -_exptl_crystal_density_diffrn 9.04 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device photographs -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo K' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt 0.172 -_refine_ls_wR_factor_gt ? - -# End of data set 457859 - diff --git a/cif-backup-files/20240304_binary_files/ThOs2.cif b/cif-backup-files/20240304_binary_files/ThOs2.cif deleted file mode 100755 index 4014c97..0000000 --- a/cif-backup-files/20240304_binary_files/ThOs2.cif +++ /dev/null @@ -1,304 +0,0 @@ -############################################################################## -# # -# Os-Th # ThOs2 # 250170 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2022/23 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2022 # -# All rights reserved. Version 2022.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# University of Alberta, Chemistry Department, 1-5 Installations License # -# # -############################################################################## - -data_250170 -_audit_creation_date 2023-06-28 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250170 -_database_code_PDF 04-001-0099 - -# Entry summary - -_chemical_formula_structural 'Th Os~2~' -_chemical_formula_sum 'Os2 Th' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type MgCu~2~,cF24,227 -_chemical_formula_weight 612.4 -_chemical_melting_point 1773 - -# Bibliographic data - -_publ_section_title -; -Alloys of thorium with certain transition metals. II. The systems thorium osmium, thorium iridium and thorium platinum -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1964 -_journal_volume 6 -_journal_page_first 3 -_journal_page_last 10 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.715 -_cell_length_b 7.715 -_cell_length_c 7.715 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 459.21 -_cell_formula_units_Z 8 -_space_group_IT_number 227 -_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/4-x, 1/4-y, z' - 3 '1/4-x, y, 1/4-z' - 4 '-x, -y, -z' - 5 '-x, -z, -y' - 6 '-x, -1/4+y, -1/4+z' - 7 '-x, 1/4+z, 1/4+y' - 8 '-1/4-x, -1/4-z, y' - 9 '-1/4-x, z, -1/4-y' - 10 '1/4-y, 1/4-z, x' - 11 '1/4-y, z, 1/4-x' - 12 '-y, -x, -z' - 13 '-y, -z, -x' - 14 '-y, 1/4+x, 1/4+z' - 15 '-y, -1/4+z, -1/4+x' - 16 '-1/4-y, -1/4-x, z' - 17 '-1/4-y, x, -1/4-z' - 18 '1/4-z, 1/4-x, y' - 19 '1/4-z, x, 1/4-y' - 20 '-z, -x, -y' - 21 '-z, -y, -x' - 22 '-z, -1/4+x, -1/4+y' - 23 '-z, 1/4+y, 1/4+x' - 24 '-1/4-z, -1/4-y, x' - 25 '-1/4-z, y, -1/4-x' - 26 '1/4+x, -z, 1/4+y' - 27 '1/4+x, 1/4+z, -y' - 28 'x, 1/4-y, 1/4-z' - 29 'x, -1/4-z, -1/4-y' - 30 'x, z, y' - 31 '-1/4+x, -y, -1/4+z' - 32 '-1/4+x, -1/4+y, -z' - 33 '1/4+y, -x, 1/4+z' - 34 '1/4+y, 1/4+x, -z' - 35 'y, -1/4-x, -1/4-z' - 36 'y, 1/4-z, 1/4-x' - 37 'y, x, z' - 38 'y, z, x' - 39 '-1/4+y, -z, -1/4+x' - 40 '-1/4+y, -1/4+z, -x' - 41 '1/4+z, -y, 1/4+x' - 42 '1/4+z, 1/4+y, -x' - 43 'z, 1/4-x, 1/4-y' - 44 'z, -1/4-y, -1/4-x' - 45 'z, x, y' - 46 'z, y, x' - 47 '-1/4+z, -x, -1/4+y' - 48 '-1/4+z, -1/4+x, -y' - 49 'x, 1/2+y, 1/2+z' - 50 '1/4-x, 3/4-y, 1/2+z' - 51 '1/4-x, 1/2+y, 3/4-z' - 52 '-x, 1/2-y, 1/2-z' - 53 '-x, 1/2-z, 1/2-y' - 54 '-x, 1/4+y, 1/4+z' - 55 '-x, 3/4+z, 3/4+y' - 56 '-1/4-x, 1/4-z, 1/2+y' - 57 '-1/4-x, 1/2+z, 1/4-y' - 58 '1/4-y, 3/4-z, 1/2+x' - 59 '1/4-y, 1/2+z, 3/4-x' - 60 '-y, 1/2-x, 1/2-z' - 61 '-y, 1/2-z, 1/2-x' - 62 '-y, 3/4+x, 3/4+z' - 63 '-y, 1/4+z, 1/4+x' - 64 '-1/4-y, 1/4-x, 1/2+z' - 65 '-1/4-y, 1/2+x, 1/4-z' - 66 '1/4-z, 3/4-x, 1/2+y' - 67 '1/4-z, 1/2+x, 3/4-y' - 68 '-z, 1/2-x, 1/2-y' - 69 '-z, 1/2-y, 1/2-x' - 70 '-z, 1/4+x, 1/4+y' - 71 '-z, 3/4+y, 3/4+x' - 72 '-1/4-z, 1/4-y, 1/2+x' - 73 '-1/4-z, 1/2+y, 1/4-x' - 74 '1/4+x, 1/2-z, 3/4+y' - 75 '1/4+x, 3/4+z, 1/2-y' - 76 'x, 3/4-y, 3/4-z' - 77 'x, 1/4-z, 1/4-y' - 78 'x, 1/2+z, 1/2+y' - 79 '-1/4+x, 1/2-y, 1/4+z' - 80 '-1/4+x, 1/4+y, 1/2-z' - 81 '1/4+y, 1/2-x, 3/4+z' - 82 '1/4+y, 3/4+x, 1/2-z' - 83 'y, 1/4-x, 1/4-z' - 84 'y, 3/4-z, 3/4-x' - 85 'y, 1/2+x, 1/2+z' - 86 'y, 1/2+z, 1/2+x' - 87 '-1/4+y, 1/2-z, 1/4+x' - 88 '-1/4+y, 1/4+z, 1/2-x' - 89 '1/4+z, 1/2-y, 3/4+x' - 90 '1/4+z, 3/4+y, 1/2-x' - 91 'z, 3/4-x, 3/4-y' - 92 'z, 1/4-y, 1/4-x' - 93 'z, 1/2+x, 1/2+y' - 94 'z, 1/2+y, 1/2+x' - 95 '-1/4+z, 1/2-x, 1/4+y' - 96 '-1/4+z, 1/4+x, 1/2-y' - 97 '1/2+x, y, 1/2+z' - 98 '3/4-x, 1/4-y, 1/2+z' - 99 '3/4-x, y, 3/4-z' - 100 '1/2-x, -y, 1/2-z' - 101 '1/2-x, -z, 1/2-y' - 102 '1/2-x, -1/4+y, 1/4+z' - 103 '1/2-x, 1/4+z, 3/4+y' - 104 '1/4-x, -1/4-z, 1/2+y' - 105 '1/4-x, z, 1/4-y' - 106 '3/4-y, 1/4-z, 1/2+x' - 107 '3/4-y, z, 3/4-x' - 108 '1/2-y, -x, 1/2-z' - 109 '1/2-y, -z, 1/2-x' - 110 '1/2-y, 1/4+x, 3/4+z' - 111 '1/2-y, -1/4+z, 1/4+x' - 112 '1/4-y, -1/4-x, 1/2+z' - 113 '1/4-y, x, 1/4-z' - 114 '3/4-z, 1/4-x, 1/2+y' - 115 '3/4-z, x, 3/4-y' - 116 '1/2-z, -x, 1/2-y' - 117 '1/2-z, -y, 1/2-x' - 118 '1/2-z, -1/4+x, 1/4+y' - 119 '1/2-z, 1/4+y, 3/4+x' - 120 '1/4-z, -1/4-y, 1/2+x' - 121 '1/4-z, y, 1/4-x' - 122 '3/4+x, -z, 3/4+y' - 123 '3/4+x, 1/4+z, 1/2-y' - 124 '1/2+x, 1/4-y, 3/4-z' - 125 '1/2+x, -1/4-z, 1/4-y' - 126 '1/2+x, z, 1/2+y' - 127 '1/4+x, -y, 1/4+z' - 128 '1/4+x, -1/4+y, 1/2-z' - 129 '3/4+y, -x, 3/4+z' - 130 '3/4+y, 1/4+x, 1/2-z' - 131 '1/2+y, -1/4-x, 1/4-z' - 132 '1/2+y, 1/4-z, 3/4-x' - 133 '1/2+y, x, 1/2+z' - 134 '1/2+y, z, 1/2+x' - 135 '1/4+y, -z, 1/4+x' - 136 '1/4+y, -1/4+z, 1/2-x' - 137 '3/4+z, -y, 3/4+x' - 138 '3/4+z, 1/4+y, 1/2-x' - 139 '1/2+z, 1/4-x, 3/4-y' - 140 '1/2+z, -1/4-y, 1/4-x' - 141 '1/2+z, x, 1/2+y' - 142 '1/2+z, y, 1/2+x' - 143 '1/4+z, -x, 1/4+y' - 144 '1/4+z, -1/4+x, 1/2-y' - 145 '1/2+x, 1/2+y, z' - 146 '3/4-x, 3/4-y, z' - 147 '3/4-x, 1/2+y, 1/4-z' - 148 '1/2-x, 1/2-y, -z' - 149 '1/2-x, 1/2-z, -y' - 150 '1/2-x, 1/4+y, -1/4+z' - 151 '1/2-x, 3/4+z, 1/4+y' - 152 '1/4-x, 1/4-z, y' - 153 '1/4-x, 1/2+z, -1/4-y' - 154 '3/4-y, 3/4-z, x' - 155 '3/4-y, 1/2+z, 1/4-x' - 156 '1/2-y, 1/2-x, -z' - 157 '1/2-y, 1/2-z, -x' - 158 '1/2-y, 3/4+x, 1/4+z' - 159 '1/2-y, 1/4+z, -1/4+x' - 160 '1/4-y, 1/4-x, z' - 161 '1/4-y, 1/2+x, -1/4-z' - 162 '3/4-z, 3/4-x, y' - 163 '3/4-z, 1/2+x, 1/4-y' - 164 '1/2-z, 1/2-x, -y' - 165 '1/2-z, 1/2-y, -x' - 166 '1/2-z, 1/4+x, -1/4+y' - 167 '1/2-z, 3/4+y, 1/4+x' - 168 '1/4-z, 1/4-y, x' - 169 '1/4-z, 1/2+y, -1/4-x' - 170 '3/4+x, 1/2-z, 1/4+y' - 171 '3/4+x, 3/4+z, -y' - 172 '1/2+x, 3/4-y, 1/4-z' - 173 '1/2+x, 1/4-z, -1/4-y' - 174 '1/2+x, 1/2+z, y' - 175 '1/4+x, 1/2-y, -1/4+z' - 176 '1/4+x, 1/4+y, -z' - 177 '3/4+y, 1/2-x, 1/4+z' - 178 '3/4+y, 3/4+x, -z' - 179 '1/2+y, 1/4-x, -1/4-z' - 180 '1/2+y, 3/4-z, 1/4-x' - 181 '1/2+y, 1/2+x, z' - 182 '1/2+y, 1/2+z, x' - 183 '1/4+y, 1/2-z, -1/4+x' - 184 '1/4+y, 1/4+z, -x' - 185 '3/4+z, 1/2-y, 1/4+x' - 186 '3/4+z, 3/4+y, -x' - 187 '1/2+z, 3/4-x, 1/4-y' - 188 '1/2+z, 1/4-y, -1/4-x' - 189 '1/2+z, 1/2+x, y' - 190 '1/2+z, 1/2+y, x' - 191 '1/4+z, 1/2-x, -1/4+y' - 192 '1/4+z, 1/4+x, -y' -loop_ - _atom_type_symbol - Os - Th -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Os Os 16 c 0 0 0 1 - Th Th 8 b 0.375 0.375 0.375 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 17.72 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250170 - diff --git a/cif-backup-files/20240307_histogram_test/1617211.cif b/cif-backup-files/20240307_histogram_test/1617211.cif deleted file mode 100644 index 88dc65b..0000000 --- a/cif-backup-files/20240307_histogram_test/1617211.cif +++ /dev/null @@ -1,130 +0,0 @@ -############################################################################## -# # -# Fe-Si # Fe0.92Si2 ht # 1617211 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1617211 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1617211 -_database_code_PDF 04-017-1432 - -# Entry summary - -_chemical_formula_structural 'Fe~0.85~ Si~2.07~' -_chemical_formula_sum 'Fe0.85 Si2.07' -_chemical_name_mineral linzhiite -_chemical_compound_source ? -_chemical_name_structure_type Fe~0.92~Si~2~,tP3,123 -_chemical_formula_weight 105.6 - -# Bibliographic data - -_publ_section_title -'Solubility of aluminium in \a-leboite' -_journal_coden_ASTM PHMMA6 -_journal_name_full 'Phys. Met. Metallogr.' -_journal_year 1961 -_journal_volume 12 -_journal_issue 5 -_journal_page_first 81 -_journal_page_last 87 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.6904 -_cell_length_b 2.6904 -_cell_length_c 5.1333 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 37.2 -_cell_formula_units_Z 1 -_space_group_IT_number 123 -_space_group_name_H-M_alt 'P 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Si - Fe -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1 Si 2 h 0.5 0.5 0.2700 1 -Fe1A Fe 1 a 0 0 0 0.85008 -Si1B Si 1 a 0 0 0 0.06992 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 4.562 -_exptl_crystal_density_diffrn 4.72 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1617211 - diff --git a/cif-backup-files/20240307_histogram_test/1803318.cif b/cif-backup-files/20240307_histogram_test/1803318.cif deleted file mode 100644 index 4e2e5a7..0000000 --- a/cif-backup-files/20240307_histogram_test/1803318.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Co-Er-In # Er14Co2In3 # 1803318 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1803318 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1803318 -_database_code_PDF 04-008-5411 - -# Entry summary - -_chemical_formula_structural 'Er~14~ Co~2~ In~3~' -_chemical_formula_sum 'Co2 Er14 In3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 -_chemical_formula_weight 2804.0 - -# Bibliographic data - -_publ_section_title -; -Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) -; -_journal_coden_ASTM SPHCA6 -_journal_name_full 'Sov. Phys. Crystallogr.' -_journal_year 1992 -_journal_volume 37 -_journal_page_first 178 -_journal_page_last 180 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 9.413 -_cell_length_b 9.413 -_cell_length_c 22.793 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 2019.6 -_cell_formula_units_Z 4 -_space_group_IT_number 137 -_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2-y, z' - 3 '1/2-x, y, z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2-y, 1/2-x, 1/2+z' - 7 '1/2-y, x, 1/2+z' - 8 '-y, -x, 1/2-z' - 9 '-y, 1/2+x, 1/2-z' - 10 '1/2+x, -y, -z' - 11 '1/2+x, 1/2+y, -z' - 12 'x, 1/2-y, z' - 13 '1/2+y, -x, 1/2-z' - 14 '1/2+y, 1/2+x, 1/2-z' - 15 'y, 1/2-x, 1/2+z' - 16 'y, x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Er - In - Co -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Er1 Er 16 h 0.0625 0.0658 0.3955 1 - Er2 Er 8 g 0.25 0.0603 0.0314 1 - In1 In 8 g 0.25 0.0907 0.6445 1 - Co1 Co 8 g 0.25 0.5354 0.3114 1 - Er3 Er 8 g 0.25 0.5467 0.1955 1 - Er4 Er 8 g 0.25 0.5595 0.5155 1 - Er5 Er 8 f 0.5612 0.4388 0.25 1 - Er6 Er 4 d 0.25 0.25 0.2873 1 - Er7 Er 4 c 0.75 0.25 0.1457 1 - In2 In 4 c 0.75 0.25 0.5928 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.22 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1803318 - diff --git a/cif-backup-files/20240307_histogram_test/1910757.cif b/cif-backup-files/20240307_histogram_test/1910757.cif deleted file mode 100644 index b75e691..0000000 --- a/cif-backup-files/20240307_histogram_test/1910757.cif +++ /dev/null @@ -1,129 +0,0 @@ -############################################################################## -# # -# Er-In-Ni # Er2Ni1.78In # 1910757 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1910757 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1910757 -_database_code_PDF 04-014-1349 - -# Entry summary - -_chemical_formula_structural 'Er~2.3~ Ni~1.84~ In~0.7~' -_chemical_formula_sum 'Er2.29 In0.71 Ni1.84' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type -Er~2~(Er~0.3~In~0.7~)Ni~1.84~,tP10,83 -_chemical_formula_weight 573.1 - -# Bibliographic data - -_publ_section_title -; -The indide Er~2.30(1)~Ni~1.84(1)~In~0.70(1)~ - a new superstructure of the U~3~Si~2~ family -; -_journal_coden_ASTM MOCMB7 -_journal_name_full 'Monatsh. Chem.' -_journal_year 2006 -_journal_volume 137 -_journal_page_first 7 -_journal_page_last 13 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.386 -_cell_length_b 7.386 -_cell_length_c 3.614 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 197.2 -_cell_formula_units_Z 2 -_space_group_IT_number 83 -_space_group_name_H-M_alt 'P 4/m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-y, x, -z' - 5 '-y, x, z' - 6 'x, y, -z' - 7 'y, -x, -z' - 8 'y, -x, z' -loop_ - _atom_type_symbol - Er - Ni - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Er Er 4 k 0.32389 0.16112 0.5 1 -Ni Ni 4 j 0.1283 0.3794 0 0.92 -In22A In 1 c 0.5 0.5 0 0.51(2) -Er22B Er 1 c 0.5 0.5 0 0.49(2) -In11A In 1 a 0 0 0 0.90(2) -Er11B Er 1 a 0 0 0 0.10(2) - - -_exptl_crystal_colour 'gray silver' -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.65 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE IPDS II' -_diffrn_radiation_type 'X-rays, Mo Ka' -_diffrn_radiation_wavelength 0.71073 -_diffrn_reflns_number 2904 -_diffrn_reflns_theta_min 3 -_diffrn_reflns_theta_max 35 -_exptl_absorpt_coefficient_mu 60.8 -_exptl_absorpt_correction_type yes -_computing_structure_solution -'starting values derived from related structure' -_refine_ls_number_parameters 22 -_refine_ls_number_reflns 479 -_refine_ls_R_factor_gt 0.0211 -_refine_ls_wR_factor_gt 0.0392 - -# End of data set 1910757 - diff --git a/cif-backup-files/20240307_histogram_test/1940621.cif b/cif-backup-files/20240307_histogram_test/1940621.cif deleted file mode 100644 index 045dae0..0000000 --- a/cif-backup-files/20240307_histogram_test/1940621.cif +++ /dev/null @@ -1,147 +0,0 @@ -############################################################################## -# # -# Lu-Pd-Si # LuPd0.5Si1.5 # 1940621 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1940621 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1940621 -_database_code_PDF 04-020-8210 - -# Entry summary - -_chemical_formula_structural 'Lu Pd~0.5~ Si~1.5~' -_chemical_formula_sum 'Lu Pd0.47 Si1.51' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type AlB~2~,hP3,191 -_chemical_formula_weight 270.3 - -# Bibliographic data - -_publ_section_title -; -Peculiarities of anisotropic electrical resistivity in Lu~2~PdSi~3~ single crystals -; -_journal_coden_ASTM CRECF4 -_journal_name_full CrystEngComm -_journal_year 2013 -_journal_volume 15 -_journal_page_first 9052 -_journal_page_last 9056 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.0267 -_cell_length_b 4.0267 -_cell_length_c 3.9218 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 55.1 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Si - Pd - Lu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si11A Si 2 d 0.333333 0.666667 0.5 0.754746 -Pd11B Pd 2 d 0.333333 0.666667 0.5 0.236254 -Lu1 Lu 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.15 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka1' -_cell_measurement_wavelength 0.7093 -_pd_proc_wavelength 0.7093 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'STOE STADI P' -_diffrn_radiation_type 'X-rays, Mo Ka1' -_diffrn_radiation_wavelength 0.7093 -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 2.5 -_diffrn_reflns_theta_max 25 -_pd_proc_2theta_range_min 5 -_pd_proc_2theta_range_max 50 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.0696 -_pd_proc_ls_proof_wR_factor 0.0894 -_refine_ls_R_I_factor 0.0481 - -# End of data set 1940621 - diff --git a/cif-backup-files/20240307_histogram_test/1942974.cif b/cif-backup-files/20240307_histogram_test/1942974.cif deleted file mode 100644 index ba930f8..0000000 --- a/cif-backup-files/20240307_histogram_test/1942974.cif +++ /dev/null @@ -1,207 +0,0 @@ -############################################################################## -# # -# Dy-Fe-Ga # Dy0.004Fe0.827Ga0.169 # 1942974 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1942974 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1942974 -_database_code_PDF 04-021-8283 - -# Entry summary - -_chemical_formula_structural 'Dy~0.0011~ Fe~0.8291~ Ga~0.1698~' -_chemical_formula_sum 'Dy0 Fe0.83 Ga0.17' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 58.3 - -# Bibliographic data - -_publ_section_title -'Improved magnetostriction of Dy-doped Fe~83~Ga~17~ melt-spun ribbons' -_journal_coden_ASTM SCMAF7 -_journal_name_full 'Scr. Mater.' -_journal_year 2014 -_journal_volume 74 -_journal_page_first 100 -_journal_page_last 103 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.903 -_cell_length_b 2.903 -_cell_length_c 2.903 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 24.5 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' -loop_ - _atom_type_symbol - Fe - Ga - Dy -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Fe1 Fe 2 a 0 0 0 0.8291 -Ga2 Ga 2 a 0 0 0 0.1698 -Dy3 Dy 2 a 0 0 0 0.0011 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.92 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1942974 - diff --git a/cif-backup-files/20240307_histogram_test/1949113.cif b/cif-backup-files/20240307_histogram_test/1949113.cif deleted file mode 100644 index 80969be..0000000 --- a/cif-backup-files/20240307_histogram_test/1949113.cif +++ /dev/null @@ -1,133 +0,0 @@ -############################################################################## -# # -# Ce-In-Pd # Ce2Pd2In # 1949113 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1949113 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1949113 -_database_code_PDF 04-023-8779 - -# Entry summary - -_chemical_formula_structural 'Ce~2.11~ Pd~1.92~ In~0.89~' -_chemical_formula_sum 'Ce2.11 In0.89 Pd1.92' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mo~2~FeB~2~,tP10,127 -_chemical_formula_weight 602.1 - -# Bibliographic data - -_publ_section_title -; -Competition between ferromagnetism and frustrated antiferromagnetism in quasi 2D Ce~2.15~(Pd~1-x~Ag~x~)~1.95~In~0.9~ alloys -; -_journal_coden_ASTM JCOMEL -_journal_name_full 'J. Phys.: Condens. Matter' -_journal_year 2016 -_journal_volume 28 -_journal_page_first 1 -_journal_page_last 8 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.812 -_cell_length_b 7.812 -_cell_length_c 3.907 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 238.4 -_cell_formula_units_Z 2 -_space_group_IT_number 127 -_space_group_name_H-M_alt 'P 4/m b m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, 1/2+y, -z' - 3 '1/2-x, 1/2+y, z' - 4 '-x, -y, -z' - 5 '-x, -y, z' - 6 '1/2-y, 1/2-x, -z' - 7 '1/2-y, 1/2-x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 '1/2+x, 1/2-y, -z' - 11 '1/2+x, 1/2-y, z' - 12 'x, y, -z' - 13 '1/2+y, 1/2+x, -z' - 14 '1/2+y, 1/2+x, z' - 15 'y, -x, -z' - 16 'y, -x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ce - Pd - In -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ce1 Ce 4 h 0.18 0.68 0.5 1 -Pd1 Pd 4 g 0.61 0.11 0 0.960 -In1A In 2 a 0 0 0 0.890 -Ce1B Ce 2 a 0 0 0 0.110 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.39 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 1949113 - diff --git a/cif-backup-files/20240307_histogram_test/1955459.cif b/cif-backup-files/20240307_histogram_test/1955459.cif deleted file mode 100644 index c3f02cf..0000000 --- a/cif-backup-files/20240307_histogram_test/1955459.cif +++ /dev/null @@ -1,140 +0,0 @@ -############################################################################## -# # -# Ni-Pr-Si # PrNi0.5Si1.5 # 1955459 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1955459 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1955459 -_database_code_PDF 04-025-9451 - -# Entry summary - -_chemical_formula_structural 'Pr Ni~0.48~ Si~1.48~' -_chemical_formula_sum 'Ni0.47 Pr Si1.47' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type AlB~2~,hP3,191 -_chemical_formula_weight 210.7 - -# Bibliographic data - -_publ_section_title -; -Unusual bidirectional frequency dependence of dynamical susceptibility in hexagonal intermetallic Pr~2~Ni~0.95~Si~2.95~ -; -_journal_coden_ASTM SRCEC3 -_journal_name_full 'Sci. Rep.' -_journal_year 2018 -_journal_volume 8 -_journal_page_first 1 -_journal_page_last 15 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.032 -_cell_length_b 4.032 -_cell_length_c 4.247 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 59.8 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Si - Ni - Pr -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1 Si 2 d 0.333333 0.666667 0.5 0.736561 -Ni2 Ni 2 d 0.333333 0.666667 0.5 0.236439 -Pr Pr 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 5.85 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type 'Rigaku TTRAX III' -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor 0.092 - -# End of data set 1955459 - diff --git a/cif-backup-files/20240307_histogram_test/300157.cif b/cif-backup-files/20240307_histogram_test/300157.cif deleted file mode 100644 index b9cb0b8..0000000 --- a/cif-backup-files/20240307_histogram_test/300157.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Dy-Ge-Rh # DyRh2Ge2 # 300157 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300157 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300157 -_database_code_PDF 04-001-3806 - -# Entry summary - -_chemical_formula_structural 'Dy Rh~2~ Ge~2~' -_chemical_formula_sum 'Dy Ge2 Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 513.5 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.104 -_cell_length_b 4.104 -_cell_length_c 10.253 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 172.7 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Dy -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Dy1 Dy 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.88 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300157 - diff --git a/cif-backup-files/20240307_histogram_test/300158.cif b/cif-backup-files/20240307_histogram_test/300158.cif deleted file mode 100644 index 77b5f28..0000000 --- a/cif-backup-files/20240307_histogram_test/300158.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Rh-Tb # TbRh2Ge2 # 300158 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300158 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300158 -_database_code_PDF 04-001-3807 - -# Entry summary - -_chemical_formula_structural 'Tb Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Rh2 Tb' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 509.9 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.118 -_cell_length_b 4.118 -_cell_length_c 10.28 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 174.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Tb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Tb1 Tb 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.71 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300158 - diff --git a/cif-backup-files/20240307_histogram_test/300159.cif b/cif-backup-files/20240307_histogram_test/300159.cif deleted file mode 100644 index 3b0adc5..0000000 --- a/cif-backup-files/20240307_histogram_test/300159.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Eu-Ge-Rh # EuRh2Ge2 # 300159 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300159 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300159 -_database_code_PDF 04-001-3808 - -# Entry summary - -_chemical_formula_structural 'Eu Rh~2~ Ge~2~' -_chemical_formula_sum 'Eu Ge2 Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 503.0 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.164 -_cell_length_b 4.164 -_cell_length_c 10.601 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 183.8 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Eu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Eu1 Eu 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300159 - diff --git a/cif-backup-files/20240307_histogram_test/300160.cif b/cif-backup-files/20240307_histogram_test/300160.cif deleted file mode 100644 index 3136803..0000000 --- a/cif-backup-files/20240307_histogram_test/300160.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Rh-Sm # SmRh2Ge2 # 300160 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300160 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300160 -_database_code_PDF 04-001-3809 - -# Entry summary - -_chemical_formula_structural 'Sm Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Rh2 Sm' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 501.4 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.125 -_cell_length_b 4.125 -_cell_length_c 10.305 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 175.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Sm -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Sm1 Sm 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.50 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300160 - diff --git a/cif-backup-files/20240307_histogram_test/300161.cif b/cif-backup-files/20240307_histogram_test/300161.cif deleted file mode 100644 index cc95ae6..0000000 --- a/cif-backup-files/20240307_histogram_test/300161.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Nd-Rh # NdRh2Ge2 # 300161 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300161 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300161 -_database_code_PDF 04-001-3810 - -# Entry summary - -_chemical_formula_structural 'Nd Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Nd Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 495.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.143 -_cell_length_b 4.143 -_cell_length_c 10.408 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 178.6 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Nd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Nd1 Nd 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.21 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300161 - diff --git a/cif-backup-files/20240307_histogram_test/300162.cif b/cif-backup-files/20240307_histogram_test/300162.cif deleted file mode 100644 index 08b44b7..0000000 --- a/cif-backup-files/20240307_histogram_test/300162.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Pr-Rh # PrRh2Ge2 # 300162 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300162 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300162 -_database_code_PDF 04-001-3811 - -# Entry summary - -_chemical_formula_structural 'Pr Rh~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Pr Rh2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 491.9 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.147 -_cell_length_b 4.147 -_cell_length_c 10.436 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 179.5 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Rh - Pr -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Rh1 Rh 4 d 0 0.5 0.25 1 - Pr1 Pr 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.10 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300162 - diff --git a/cif-backup-files/20240307_histogram_test/300163.cif b/cif-backup-files/20240307_histogram_test/300163.cif deleted file mode 100644 index 3c0bcda..0000000 --- a/cif-backup-files/20240307_histogram_test/300163.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-Ru-Tb # TbRu2Ge2 # 300163 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300163 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300163 -_database_code_PDF 04-001-3812 - -# Entry summary - -_chemical_formula_structural 'Tb Ru~2~ Ge~2~' -_chemical_formula_sum 'Ge2 Ru2 Tb' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 506.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.221 -_cell_length_b 4.221 -_cell_length_c 9.879 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 176 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - Tb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - Tb1 Tb 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.55 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300163 - diff --git a/cif-backup-files/20240307_histogram_test/300164.cif b/cif-backup-files/20240307_histogram_test/300164.cif deleted file mode 100644 index 38206fb..0000000 --- a/cif-backup-files/20240307_histogram_test/300164.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Gd-Ge-Ru # GdRu2Ge2 # 300164 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300164 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300164 -_database_code_PDF 04-001-3813 - -# Entry summary - -_chemical_formula_structural 'Gd Ru~2~ Ge~2~' -_chemical_formula_sum 'Gd Ge2 Ru2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 504.6 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.231 -_cell_length_b 4.231 -_cell_length_c 9.895 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 177.1 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - Gd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - Gd1 Gd 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.46 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300164 - diff --git a/cif-backup-files/20240307_histogram_test/300169.cif b/cif-backup-files/20240307_histogram_test/300169.cif deleted file mode 100644 index fb44b94..0000000 --- a/cif-backup-files/20240307_histogram_test/300169.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ge-La-Ru # LaRu2Ge2 # 300169 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300169 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300169 -_database_code_PDF 04-001-3818 - -# Entry summary - -_chemical_formula_structural 'La Ru~2~ Ge~2~' -_chemical_formula_sum 'Ge2 La Ru2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 486.2 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.288 -_cell_length_b 4.288 -_cell_length_c 10.133 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 186.3 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - La1 La 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.67 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300169 - diff --git a/cif-backup-files/20240307_histogram_test/300170.cif b/cif-backup-files/20240307_histogram_test/300170.cif deleted file mode 100644 index 943b215..0000000 --- a/cif-backup-files/20240307_histogram_test/300170.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Ce-Ge-Ru # CeRu2Ge2 # 300170 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300170 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300170 -_database_code_PDF 04-001-3819 - -# Entry summary - -_chemical_formula_structural 'Ce Ru~2~ Ge~2~' -_chemical_formula_sum 'Ce Ge2 Ru2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 487.4 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.27 -_cell_length_b 4.27 -_cell_length_c 10.088 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 183.9 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ru - Ce -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ru1 Ru 4 d 0 0.5 0.25 1 - Ce1 Ce 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.80 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300170 - diff --git a/cif-backup-files/20240307_histogram_test/300171.cif b/cif-backup-files/20240307_histogram_test/300171.cif deleted file mode 100644 index c0a996f..0000000 --- a/cif-backup-files/20240307_histogram_test/300171.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Eu-Ge-Ir # EuIr2Ge2 # 300171 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300171 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300171 -_database_code_PDF 04-001-3820 - -# Entry summary - -_chemical_formula_structural 'Eu Ir~2~ Ge~2~' -_chemical_formula_sum 'Eu Ge2 Ir2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 681.6 - -# Bibliographic data - -_publ_section_title -; -De nouvelles series de germaniures, isotypes de U~4~Re~7~Si~6~, ThCr~2~Si et CaBe~2~Ge~2~, dans les systemes ternaires R-T-Ge ou R est un element des terres rares et T= Ru, Os, Rh, Ir: Supraconductivite de LaIr~2~Ge~2~ -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 113 -_journal_page_first 231 -_journal_page_last 237 -_journal_language French -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.172 -_cell_length_b 4.172 -_cell_length_c 10.543 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 183.5 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ge - Ir - Eu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge1 Ge 4 e 0 0 0.387 1 - Ir1 Ir 4 d 0 0.5 0.25 1 - Eu1 Eu 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.34 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300171 - diff --git a/cif-backup-files/20240307_histogram_test/300237.cif b/cif-backup-files/20240307_histogram_test/300237.cif deleted file mode 100644 index fbeaf3e..0000000 --- a/cif-backup-files/20240307_histogram_test/300237.cif +++ /dev/null @@ -1,138 +0,0 @@ -############################################################################## -# # -# La-Pt-Sb # LaPtSb # 300237 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300237 -_audit_creation_date 2024-02-25 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300237 -_database_code_PDF 04-001-3885 - -# Entry summary - -_chemical_formula_structural 'La Pt Sb' -_chemical_formula_sum 'La Pt Sb' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CaIn~2~,hP6,194 -_chemical_formula_weight 455.7 - -# Bibliographic data - -_publ_section_title -'REInCd, REAsPd and RESbPt compounds (RE= rare earth element)' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1981 -_journal_volume 78 -_journal_page_first P1 -_journal_page_last P5 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.56 -_cell_length_b 4.56 -_cell_length_c 8.263 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 148.8 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Pt - Sb - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Pt1 Pt 4 f 0.333333 0.666667 0.043 0.5 -Sb2 Sb 4 f 0.333333 0.666667 0.043 0.5 -La La 2 b 0 0 0.25 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 10.17 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 300237 - diff --git a/cif-backup-files/20240307_histogram_test/300808.cif b/cif-backup-files/20240307_histogram_test/300808.cif deleted file mode 100644 index 3cdd19c..0000000 --- a/cif-backup-files/20240307_histogram_test/300808.cif +++ /dev/null @@ -1,149 +0,0 @@ -############################################################################## -# # -# Eu-Ni-Si # EuNi2Si2 # 300808 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_300808 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 300808 -_database_code_PDF 04-001-4418 - -# Entry summary - -_chemical_formula_structural 'Eu Ni Si~3~' -_chemical_formula_sum 'Eu Ni Si3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 294.9 - -# Bibliographic data - -_publ_section_title -; -Crystal structure of the compound CeNi~2~Si~2~ and isostructural compounds in related systems -; -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1966 -_journal_volume 2 -_journal_page_first 1861 -_journal_page_last 1864 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.143 -_cell_length_b 4.143 -_cell_length_c 9.625 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 165.2 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Si - Ni - Eu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1 Si 4 e 0 0 0.387 1 -Ni1A Ni 4 d 0 0.5 0.25 0.500 -Si1B Si 4 d 0 0.5 0.25 0.500 -Eu1 Eu 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 5.93 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 300808 - diff --git a/cif-backup-files/20240307_histogram_test/301180.cif b/cif-backup-files/20240307_histogram_test/301180.cif deleted file mode 100644 index 831fb36..0000000 --- a/cif-backup-files/20240307_histogram_test/301180.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Ge-Lu # Lu0.5Co3Ge3 # 301180 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301180 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301180 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Lu~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Ge3 Lu0.5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 482.1 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.067 -_cell_length_b 5.067 -_cell_length_c 3.9 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 86.7 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Lu -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Lu1 Lu 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 8.98 -_exptl_crystal_density_diffrn 9.23 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301180 - diff --git a/cif-backup-files/20240307_histogram_test/301181.cif b/cif-backup-files/20240307_histogram_test/301181.cif deleted file mode 100644 index 2cad9d5..0000000 --- a/cif-backup-files/20240307_histogram_test/301181.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Gd-Ge # Gd0.5Co3Ge3 # 301181 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301181 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301181 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Gd~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Gd0.5 Ge3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 473.2 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.096 -_cell_length_b 5.096 -_cell_length_c 3.931 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 88.4 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Gd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Gd1 Gd 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 8.95 -_exptl_crystal_density_diffrn 8.89 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301181 - diff --git a/cif-backup-files/20240307_histogram_test/301182.cif b/cif-backup-files/20240307_histogram_test/301182.cif deleted file mode 100644 index 85240ef..0000000 --- a/cif-backup-files/20240307_histogram_test/301182.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Dy-Ge # Dy0.5Co3Ge3 # 301182 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301182 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301182 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Dy~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Dy0.5 Ge3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 475.8 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.081 -_cell_length_b 5.081 -_cell_length_c 3.918 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 87.6 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Dy -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Dy1 Dy 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 8.97 -_exptl_crystal_density_diffrn 9.02 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301182 - diff --git a/cif-backup-files/20240307_histogram_test/301183.cif b/cif-backup-files/20240307_histogram_test/301183.cif deleted file mode 100644 index 1410241..0000000 --- a/cif-backup-files/20240307_histogram_test/301183.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Er-Ge # Er0.5Co3Ge3 # 301183 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301183 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301183 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Er~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Er0.5 Ge3' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 478.2 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.074 -_cell_length_b 5.074 -_cell_length_c 3.909 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 87.2 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Er -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Er1 Er 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 9.14 -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301183 - diff --git a/cif-backup-files/20240307_histogram_test/301184.cif b/cif-backup-files/20240307_histogram_test/301184.cif deleted file mode 100644 index ccb4de9..0000000 --- a/cif-backup-files/20240307_histogram_test/301184.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Ge-Ho # Ho0.5Co3Ge3 # 301184 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301184 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301184 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Ho~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Ge3 Ho0.5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 477.0 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.074 -_cell_length_b 5.074 -_cell_length_c 3.91 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 87.2 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Ho -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Ho1 Ho 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 9.10 -_exptl_crystal_density_diffrn 9.09 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301184 - diff --git a/cif-backup-files/20240307_histogram_test/301185.cif b/cif-backup-files/20240307_histogram_test/301185.cif deleted file mode 100644 index 8eb09b4..0000000 --- a/cif-backup-files/20240307_histogram_test/301185.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Ge-Tb # Tb0.5Co3Ge3 # 301185 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301185 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301185 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Tb~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Ge3 Tb0.5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 474.0 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.071 -_cell_length_b 5.071 -_cell_length_c 3.905 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 87 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Tb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Tb1 Tb 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 8.97 -_exptl_crystal_density_diffrn 9.05 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301185 - diff --git a/cif-backup-files/20240307_histogram_test/301188.cif b/cif-backup-files/20240307_histogram_test/301188.cif deleted file mode 100644 index c192cac..0000000 --- a/cif-backup-files/20240307_histogram_test/301188.cif +++ /dev/null @@ -1,141 +0,0 @@ -############################################################################## -# # -# Co-Ge-Yb # Yb0.5Co3Ge3 # 301188 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301188 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301188 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Yb~0.5~ Co~3~ Ge~3~' -_chemical_formula_sum 'Co3 Ge3 Yb0.5' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Y~0.5~Co~3~Ge~3~,hP8,191 -_chemical_formula_weight 481.1 - -# Bibliographic data - -_publ_section_title -; -Intermetallische Phasen mit B35-Uberstruktur und Verwandtschaftsbeziehung zu LiFe~6~Ge~6~ -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 1981 -_journal_volume 482 -_journal_page_first 40 -_journal_page_last 48 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.078 -_cell_length_b 5.078 -_cell_length_c 3.91 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 87.3 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Co - Ge - Yb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Co1 Co 3 g 0.5 0 0.5 1 - Ge1 Ge 2 e 0 0 0.307 0.500 - Ge2 Ge 2 c 0.333333 0.666667 0 1 - Yb1 Yb 1 a 0 0 0 0.500 - - -_exptl_crystal_colour gray -_exptl_crystal_density_meas 9.06 -_exptl_crystal_density_diffrn 9.15 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Guinier film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301188 - diff --git a/cif-backup-files/20240307_histogram_test/301488.cif b/cif-backup-files/20240307_histogram_test/301488.cif deleted file mode 100644 index 94ecbb3..0000000 --- a/cif-backup-files/20240307_histogram_test/301488.cif +++ /dev/null @@ -1,135 +0,0 @@ -############################################################################## -# # -# Ce-Ga-Ni # CeNiGa3 rt # 301488 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301488 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301488 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Ce Ni Ga~3~' -_chemical_formula_sum 'Ce Ga3 Ni' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CePtGa~3~,oF20,42 -_chemical_formula_weight 408.0 - -# Bibliographic data - -_publ_section_title -; -Physical properties of some ternary Ce intermetallics with the transition metals Ni and Pd -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1993 -_journal_volume 128 -_journal_page_first 124 -_journal_page_last 128 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.98 -_cell_length_b 6.02 -_cell_length_c 10.23 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 368.3 -_cell_formula_units_Z 4 -_space_group_IT_number 42 -_space_group_name_H-M_alt 'F m m 2' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, z' - 3 '-x, y, z' - 4 'x, -y, z' - 5 'x, 1/2+y, 1/2+z' - 6 '-x, 1/2-y, 1/2+z' - 7 '-x, 1/2+y, 1/2+z' - 8 'x, 1/2-y, 1/2+z' - 9 '1/2+x, y, 1/2+z' - 10 '1/2-x, -y, 1/2+z' - 11 '1/2-x, y, 1/2+z' - 12 '1/2+x, -y, 1/2+z' - 13 '1/2+x, 1/2+y, z' - 14 '1/2-x, 1/2-y, z' - 15 '1/2-x, 1/2+y, z' - 16 '1/2+x, 1/2-y, z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ga - Ni - Ce -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ga1 Ga 8 b 0.25 0.25 0.3804 1 -Ga1A Ga 4 a 0 0 0.0 0.500 -Ni1B Ni 4 a 0 0 0.0 0.500 -Ga2A Ga 4 a 0 0 0.2592 0.500 -Ni2B Ni 4 a 0 0 0.2592 0.500 -Ce1 Ce 4 a 0 0 0.6224 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.36 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301488 - diff --git a/cif-backup-files/20240307_histogram_test/301489.cif b/cif-backup-files/20240307_histogram_test/301489.cif deleted file mode 100644 index 49f1d8b..0000000 --- a/cif-backup-files/20240307_histogram_test/301489.cif +++ /dev/null @@ -1,149 +0,0 @@ -############################################################################## -# # -# Ce-Ga-Ni # CeNiGa3 ht # 301489 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301489 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301489 -_database_code_PDF 04-001-5029 - -# Entry summary - -_chemical_formula_structural 'Ce Ni Ga~3~' -_chemical_formula_sum 'Ce Ga3 Ni' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type CeAl~2~Ga~2~,tI10,139 -_chemical_formula_weight 408.0 - -# Bibliographic data - -_publ_section_title -; -Physical properties of some ternary Ce intermetallics with the transition metals Ni and Pd -; -_journal_coden_ASTM JMMMDC -_journal_name_full 'J. Magn. Magn. Mater.' -_journal_year 1993 -_journal_volume 128 -_journal_page_first 124 -_journal_page_last 128 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.25 -_cell_length_b 4.25 -_cell_length_c 10.24 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 185 -_cell_formula_units_Z 2 -_space_group_IT_number 139 -_space_group_name_H-M_alt 'I 4/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 '-y, -x, -z' - 7 '-y, -x, z' - 8 '-y, x, -z' - 9 '-y, x, z' - 10 'x, -y, -z' - 11 'x, -y, z' - 12 'x, y, -z' - 13 'y, -x, -z' - 14 'y, -x, z' - 15 'y, x, -z' - 16 'y, x, z' - 17 '1/2+x, 1/2+y, 1/2+z' - 18 '1/2-x, 1/2-y, 1/2-z' - 19 '1/2-x, 1/2-y, 1/2+z' - 20 '1/2-x, 1/2+y, 1/2-z' - 21 '1/2-x, 1/2+y, 1/2+z' - 22 '1/2-y, 1/2-x, 1/2-z' - 23 '1/2-y, 1/2-x, 1/2+z' - 24 '1/2-y, 1/2+x, 1/2-z' - 25 '1/2-y, 1/2+x, 1/2+z' - 26 '1/2+x, 1/2-y, 1/2-z' - 27 '1/2+x, 1/2-y, 1/2+z' - 28 '1/2+x, 1/2+y, 1/2-z' - 29 '1/2+y, 1/2-x, 1/2-z' - 30 '1/2+y, 1/2-x, 1/2+z' - 31 '1/2+y, 1/2+x, 1/2-z' - 32 '1/2+y, 1/2+x, 1/2+z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Ga - Ni - Ce -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ga1 Ga 4 e 0 0 0.387 1 -Ga1A Ga 4 d 0 0.5 0.25 0.500 -Ni1B Ni 4 d 0 0.5 0.25 0.500 -Ce1 Ce 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.33 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301489 - diff --git a/cif-backup-files/20240307_histogram_test/301531.cif b/cif-backup-files/20240307_histogram_test/301531.cif deleted file mode 100644 index c280476..0000000 --- a/cif-backup-files/20240307_histogram_test/301531.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Gd-Ni-Si # GdNi0.5Si1.5 # 301531 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301531 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301531 -_database_code_PDF 04-001-5068 - -# Entry summary - -_chemical_formula_structural 'Gd Ni~0.72~ Si~1.28~' -_chemical_formula_sum 'Gd Ni0.72 Si1.28' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type AlB~2~,hP3,191 -_chemical_formula_weight 235.5 - -# Bibliographic data - -_publ_section_title 'The Gd-Ni-Si system' -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1983 -_journal_volume 19 -_journal_page_first 1188 -_journal_page_last 1190 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.01 -_cell_length_b 4.01 -_cell_length_c 4.01 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 55.8 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Si - Ni - Gd -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1 Si 2 d 0.333333 0.666667 0.5 0.64 -Ni2 Ni 2 d 0.333333 0.666667 0.5 0.36 -Gd Gd 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.00 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301531 - diff --git a/cif-backup-files/20240307_histogram_test/301697.cif b/cif-backup-files/20240307_histogram_test/301697.cif deleted file mode 100644 index 98117dd..0000000 --- a/cif-backup-files/20240307_histogram_test/301697.cif +++ /dev/null @@ -1,137 +0,0 @@ -############################################################################## -# # -# Ce-Fe-Si # CeFe0.5Si1.5 # 301697 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301697 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301697 -_database_code_PDF 04-001-5211 - -# Entry summary - -_chemical_formula_structural 'Ce Fe~0.5~ Si~1.5~' -_chemical_formula_sum 'Ce Fe0.50 Si1.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type AlB~2~,hP3,191 -_chemical_formula_weight 210.2 - -# Bibliographic data - -_publ_section_title 'The system cerium-iron-silicon' -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1970 -_journal_volume 6 -_journal_page_first 935 -_journal_page_last 938 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.065 -_cell_length_b 4.065 -_cell_length_c 4.191 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 60 -_cell_formula_units_Z 1 -_space_group_IT_number 191 -_space_group_name_H-M_alt 'P 6/m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, -z' - 3 '-x+y, -x, z' - 4 '-x+y, y, -z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, z' - 8 '-x, -y, -z' - 9 '-x, -y, z' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, x-y, -z' - 13 '-y, x-y, z' - 14 'x, x-y, -z' - 15 'x, x-y, z' - 16 'x, y, -z' - 17 'x-y, -y, -z' - 18 'x-y, -y, z' - 19 'x-y, x, -z' - 20 'x-y, x, z' - 21 'y, -x+y, -z' - 22 'y, -x+y, z' - 23 'y, x, -z' - 24 'y, x, z' -loop_ - _atom_type_symbol - Si - Fe - Ce -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1 Si 2 d 0.333333 0.666667 0.5 0.75 -Fe2 Fe 2 d 0.333333 0.666667 0.5 0.25 -Ce Ce 1 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 5.82 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cr K' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 301697 - diff --git a/cif-backup-files/20240307_histogram_test/301710.cif b/cif-backup-files/20240307_histogram_test/301710.cif deleted file mode 100644 index 0256f97..0000000 --- a/cif-backup-files/20240307_histogram_test/301710.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Fe-Si-Y # YFeSi3 # 301710 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_301710 -_audit_creation_date 2024-02-24 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 301710 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Y Fe Si~3~' -_chemical_formula_sum 'Fe Si3 Y' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ce(Ni~0.59~Sb~0.41~)~4~,oI10,71 -_chemical_formula_weight 229.0 - -# Bibliographic data - -_publ_section_title 'The systems (Y,Gd)-Fe-Si' -_journal_coden_ASTM INOMAF -_journal_name_full 'Inorg. Mater.' -_journal_year 1978 -_journal_volume 14 -_journal_page_first 366 -_journal_page_last 369 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.92 -_cell_length_b 3.95 -_cell_length_c 9.6 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 148.6 -_cell_formula_units_Z 2 -_space_group_IT_number 71 -_space_group_name_H-M_alt 'I m m m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, y, -z' - 5 '-x, y, z' - 6 'x, -y, -z' - 7 'x, -y, z' - 8 'x, y, -z' - 9 '1/2+x, 1/2+y, 1/2+z' - 10 '1/2-x, 1/2-y, 1/2-z' - 11 '1/2-x, 1/2-y, 1/2+z' - 12 '1/2-x, 1/2+y, 1/2-z' - 13 '1/2-x, 1/2+y, 1/2+z' - 14 '1/2+x, 1/2-y, 1/2-z' - 15 '1/2+x, 1/2-y, 1/2+z' - 16 '1/2+x, 1/2+y, 1/2-z' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Si - Fe - Y -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Si1A Si 4 j 0.5 0 0.256 0.750 -Fe1B Fe 4 j 0.5 0 0.256 0.250 -Si2A Si 4 i 0 0 0.38 0.750 -Fe2B Fe 4 i 0 0 0.38 0.250 -Y1 Y 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 5.12 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 301710 - diff --git a/cif-backup-files/20240307_histogram_test/527000.cif b/cif-backup-files/20240307_histogram_test/527000.cif deleted file mode 100644 index 6c3c138..0000000 --- a/cif-backup-files/20240307_histogram_test/527000.cif +++ /dev/null @@ -1,137 +0,0 @@ -############################################################################## -# # -# Rh-Si # Rh20Si13 ht # 527000 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_527000 -_audit_creation_date 2024-02-17 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 527000 -_database_code_PDF 04-004-2301 - -# Entry summary - -_chemical_formula_structural 'Rh~1.38~ Si' -_chemical_formula_sum 'Rh1.38 Si' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 170.1 - -# Bibliographic data - -_publ_section_title -'Einige strukturelle Ergebnisse an metallischen Phasen (5)' -_journal_coden_ASTM NATWAY -_journal_name_full Naturwissenschaften -_journal_year 1960 -_journal_volume 47 -_journal_page_first 303 -_journal_page_last ? -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.949 -_cell_length_b 3.949 -_cell_length_c 5.047 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 68.16 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Rh - Si -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Rh2 Rh 2 d 0.333333 0.666667 0.75 0.38 - Si Si 2 c 0.333333 0.666667 0.25 1 - Rh1 Rh 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.29 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 527000 - diff --git a/cif-backup-files/20240307_histogram_test/529848.cif b/cif-backup-files/20240307_histogram_test/529848.cif deleted file mode 100644 index 454af89..0000000 --- a/cif-backup-files/20240307_histogram_test/529848.cif +++ /dev/null @@ -1,307 +0,0 @@ -############################################################################## -# # -# Ni-Sb # Ni0.92Sb0.08 # 529848 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_529848 -_audit_creation_date 2024-02-17 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 529848 -_database_code_PDF 04-004-4510 - -# Entry summary - -_chemical_formula_structural 'Ni~0.92~ Sb~0.08~' -_chemical_formula_sum 'Ni0.92 Sb0.08' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu,cF4,225 -_chemical_formula_weight 63.7 - -# Bibliographic data - -_publ_section_title -; -Lattice parameter data of Ni (\g), Ni~3~Al (\g') and Ni~3~Ga (\g') solid solutions -; -_journal_coden_ASTM BLPTDL -_journal_name_full -'Bull. Res. Lab. Precis. Mach. Electron. (Tokyo Inst. Technol.)' -_journal_year 1984 -_journal_volume 53 -_journal_page_first 15 -_journal_page_last 28 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.58 -_cell_length_b 3.58 -_cell_length_c 3.58 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 45.88 -_cell_formula_units_Z 4 -_space_group_IT_number 225 -_space_group_name_H-M_alt 'F m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 'x, 1/2+y, 1/2+z' - 50 '-x, 1/2-y, 1/2-z' - 51 '-x, 1/2-y, 1/2+z' - 52 '-x, 1/2-z, 1/2-y' - 53 '-x, 1/2-z, 1/2+y' - 54 '-x, 1/2+y, 1/2-z' - 55 '-x, 1/2+y, 1/2+z' - 56 '-x, 1/2+z, 1/2-y' - 57 '-x, 1/2+z, 1/2+y' - 58 '-y, 1/2-x, 1/2-z' - 59 '-y, 1/2-x, 1/2+z' - 60 '-y, 1/2-z, 1/2-x' - 61 '-y, 1/2-z, 1/2+x' - 62 '-y, 1/2+x, 1/2-z' - 63 '-y, 1/2+x, 1/2+z' - 64 '-y, 1/2+z, 1/2-x' - 65 '-y, 1/2+z, 1/2+x' - 66 '-z, 1/2-x, 1/2-y' - 67 '-z, 1/2-x, 1/2+y' - 68 '-z, 1/2-y, 1/2-x' - 69 '-z, 1/2-y, 1/2+x' - 70 '-z, 1/2+x, 1/2-y' - 71 '-z, 1/2+x, 1/2+y' - 72 '-z, 1/2+y, 1/2-x' - 73 '-z, 1/2+y, 1/2+x' - 74 'x, 1/2-y, 1/2-z' - 75 'x, 1/2-y, 1/2+z' - 76 'x, 1/2-z, 1/2-y' - 77 'x, 1/2-z, 1/2+y' - 78 'x, 1/2+y, 1/2-z' - 79 'x, 1/2+z, 1/2-y' - 80 'x, 1/2+z, 1/2+y' - 81 'y, 1/2-x, 1/2-z' - 82 'y, 1/2-x, 1/2+z' - 83 'y, 1/2-z, 1/2-x' - 84 'y, 1/2-z, 1/2+x' - 85 'y, 1/2+x, 1/2-z' - 86 'y, 1/2+x, 1/2+z' - 87 'y, 1/2+z, 1/2-x' - 88 'y, 1/2+z, 1/2+x' - 89 'z, 1/2-x, 1/2-y' - 90 'z, 1/2-x, 1/2+y' - 91 'z, 1/2-y, 1/2-x' - 92 'z, 1/2-y, 1/2+x' - 93 'z, 1/2+x, 1/2-y' - 94 'z, 1/2+x, 1/2+y' - 95 'z, 1/2+y, 1/2-x' - 96 'z, 1/2+y, 1/2+x' - 97 '1/2+x, y, 1/2+z' - 98 '1/2-x, -y, 1/2-z' - 99 '1/2-x, -y, 1/2+z' - 100 '1/2-x, -z, 1/2-y' - 101 '1/2-x, -z, 1/2+y' - 102 '1/2-x, y, 1/2-z' - 103 '1/2-x, y, 1/2+z' - 104 '1/2-x, z, 1/2-y' - 105 '1/2-x, z, 1/2+y' - 106 '1/2-y, -x, 1/2-z' - 107 '1/2-y, -x, 1/2+z' - 108 '1/2-y, -z, 1/2-x' - 109 '1/2-y, -z, 1/2+x' - 110 '1/2-y, x, 1/2-z' - 111 '1/2-y, x, 1/2+z' - 112 '1/2-y, z, 1/2-x' - 113 '1/2-y, z, 1/2+x' - 114 '1/2-z, -x, 1/2-y' - 115 '1/2-z, -x, 1/2+y' - 116 '1/2-z, -y, 1/2-x' - 117 '1/2-z, -y, 1/2+x' - 118 '1/2-z, x, 1/2-y' - 119 '1/2-z, x, 1/2+y' - 120 '1/2-z, y, 1/2-x' - 121 '1/2-z, y, 1/2+x' - 122 '1/2+x, -y, 1/2-z' - 123 '1/2+x, -y, 1/2+z' - 124 '1/2+x, -z, 1/2-y' - 125 '1/2+x, -z, 1/2+y' - 126 '1/2+x, y, 1/2-z' - 127 '1/2+x, z, 1/2-y' - 128 '1/2+x, z, 1/2+y' - 129 '1/2+y, -x, 1/2-z' - 130 '1/2+y, -x, 1/2+z' - 131 '1/2+y, -z, 1/2-x' - 132 '1/2+y, -z, 1/2+x' - 133 '1/2+y, x, 1/2-z' - 134 '1/2+y, x, 1/2+z' - 135 '1/2+y, z, 1/2-x' - 136 '1/2+y, z, 1/2+x' - 137 '1/2+z, -x, 1/2-y' - 138 '1/2+z, -x, 1/2+y' - 139 '1/2+z, -y, 1/2-x' - 140 '1/2+z, -y, 1/2+x' - 141 '1/2+z, x, 1/2-y' - 142 '1/2+z, x, 1/2+y' - 143 '1/2+z, y, 1/2-x' - 144 '1/2+z, y, 1/2+x' - 145 '1/2+x, 1/2+y, z' - 146 '1/2-x, 1/2-y, -z' - 147 '1/2-x, 1/2-y, z' - 148 '1/2-x, 1/2-z, -y' - 149 '1/2-x, 1/2-z, y' - 150 '1/2-x, 1/2+y, -z' - 151 '1/2-x, 1/2+y, z' - 152 '1/2-x, 1/2+z, -y' - 153 '1/2-x, 1/2+z, y' - 154 '1/2-y, 1/2-x, -z' - 155 '1/2-y, 1/2-x, z' - 156 '1/2-y, 1/2-z, -x' - 157 '1/2-y, 1/2-z, x' - 158 '1/2-y, 1/2+x, -z' - 159 '1/2-y, 1/2+x, z' - 160 '1/2-y, 1/2+z, -x' - 161 '1/2-y, 1/2+z, x' - 162 '1/2-z, 1/2-x, -y' - 163 '1/2-z, 1/2-x, y' - 164 '1/2-z, 1/2-y, -x' - 165 '1/2-z, 1/2-y, x' - 166 '1/2-z, 1/2+x, -y' - 167 '1/2-z, 1/2+x, y' - 168 '1/2-z, 1/2+y, -x' - 169 '1/2-z, 1/2+y, x' - 170 '1/2+x, 1/2-y, -z' - 171 '1/2+x, 1/2-y, z' - 172 '1/2+x, 1/2-z, -y' - 173 '1/2+x, 1/2-z, y' - 174 '1/2+x, 1/2+y, -z' - 175 '1/2+x, 1/2+z, -y' - 176 '1/2+x, 1/2+z, y' - 177 '1/2+y, 1/2-x, -z' - 178 '1/2+y, 1/2-x, z' - 179 '1/2+y, 1/2-z, -x' - 180 '1/2+y, 1/2-z, x' - 181 '1/2+y, 1/2+x, -z' - 182 '1/2+y, 1/2+x, z' - 183 '1/2+y, 1/2+z, -x' - 184 '1/2+y, 1/2+z, x' - 185 '1/2+z, 1/2-x, -y' - 186 '1/2+z, 1/2-x, y' - 187 '1/2+z, 1/2-y, -x' - 188 '1/2+z, 1/2-y, x' - 189 '1/2+z, 1/2+x, -y' - 190 '1/2+z, 1/2+x, y' - 191 '1/2+z, 1/2+y, -x' - 192 '1/2+z, 1/2+y, x' -loop_ - _atom_type_symbol - Ni - Sb -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ni1 Ni 4 a 0 0 0 0.92 -Sb2 Sb 4 a 0 0 0 0.08 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.23 -_cell_measurement_temperature ? -_cell_measurement_radiation X-rays -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type X-rays -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 529848 - diff --git a/cif-backup-files/20240307_histogram_test/554324.cif b/cif-backup-files/20240307_histogram_test/554324.cif deleted file mode 100644 index 6455bf2..0000000 --- a/cif-backup-files/20240307_histogram_test/554324.cif +++ /dev/null @@ -1,139 +0,0 @@ -############################################################################## -# # -# Fe-Ge # Fe1.75Ge # 554324 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_554324 -_audit_creation_date 2024-02-16 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 554324 -_database_code_PDF 04-006-3200 - -# Entry summary - -_chemical_formula_structural 'Fe~1.55~ Ge' -_chemical_formula_sum 'Fe1.58 Ge1.02' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Co~1.75~Ge,hP6,194 -_chemical_formula_weight 159.2 - -# Bibliographic data - -_publ_section_title -'Magnetic properties of \b-phase iron-germanium' -_journal_coden_ASTM PRBMDO -_journal_name_full -'Phys. Rev. B: Condens. Matter Mater. Phys.' -_journal_year 1978 -_journal_volume 18 -_journal_page_first 4860 -_journal_page_last 4874 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 3.988 -_cell_length_b 3.988 -_cell_length_c 5.005 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 68.9 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Fe - Ge -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Fe1 Fe 2 d 0.333333 0.666667 0.75 0.5802 -Ge2 Ge 2 d 0.333333 0.666667 0.75 0.0198 -Ge Ge 2 c 0.333333 0.666667 0.25 1 -Fe Fe 2 a 0 0 0 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Fe Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device diffractometer -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Fe Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 554324 - diff --git a/cif-backup-files/20240325_Sn_label_test/1200981.cif b/cif-backup-files/20240325_Sn_label_test/1200981.cif deleted file mode 100644 index 6d8f5a2..0000000 --- a/cif-backup-files/20240325_Sn_label_test/1200981.cif +++ /dev/null @@ -1,131 +0,0 @@ -############################################################################## -# # -# Ni-Sn # Ni3Sn2 rt # 1200981 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_1200981 -_audit_creation_date 2024-02-17 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 1200981 -_database_code_PDF ? - -# Entry summary - -_chemical_formula_structural 'Ni~3~ Sn~2~' -_chemical_formula_sum 'Ni3 Sn2' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Ni~3~Sn~2~,oP20,62 -_chemical_formula_weight 413.5 - -# Bibliographic data - -_publ_section_title -; -Variation of the crystal structures of incommensurate LT'-Ni~1+d~Sn (d= 0.35, 0.38, 0.41) and commensurate LT-Ni~1+d~Sn (d= 0.47, 0.50) with composition and annealing temperature -; -_journal_coden_ASTM JSSCBI -_journal_name_full 'J. Solid State Chem.' -_journal_year 2004 -_journal_volume 177 -_journal_page_first 1197 -_journal_page_last 1212 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 7.1248 -_cell_length_b 5.1961 -_cell_length_c 8.1479 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 301.6 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' -loop_ - _atom_type_symbol - Ni - Sn -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -Ni1 Ni 8 d 0.2341 0.0046 0.3749 1 -SnA Sn 4 c 0.0595 0.25 0.0952 1 -SnB Sn 4 c 0.0983 0.25 0.6419 1 -Ni2a Ni 4 c 0.4089 0.25 0.1271 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -; -Philips X'Pert MPD -; -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_diffrn_reflns_theta_min 5 -_diffrn_reflns_theta_max 65 -_pd_proc_2theta_range_min 10 -_pd_proc_2theta_range_max 130 -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution 'starting values from the literature' -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? - -# End of data set 1200981 - diff --git a/core/coordination/angle.py b/core/coordination/angle.py index 2d809d3..c3c1c57 100644 --- a/core/coordination/angle.py +++ b/core/coordination/angle.py @@ -2,6 +2,11 @@ def compute_angles_from_central_atom(CN_connections): + """ + Compute the angles between vectors formed by connections from + a central atom to its neighbors. Stores the calculated angles + in degrees with four significant figures. + """ angles = {} for label, connection_data in CN_connections.items(): @@ -40,6 +45,11 @@ def compute_angles_from_central_atom(CN_connections): def get_largest_angle_atom_indices_largest_to_smallest( angles, threshold=40 ) -> dict: + """ + Filter and sort the angles close to 180 degrees within a specified + threshold. Outputs the top 10 largest angles for each label and + stores the pairindices of these angles. + """ indicies = {} for label, angle_data in angles.items(): # Get filtered and sorted list of (pair, angle) tuples based on the angle @@ -65,6 +75,10 @@ def get_largest_angle_atom_indices_largest_to_smallest( def count_number_of_angles(angle_data, angle): + """ + Count the occurrences of a specified angle in the angle data. + """ + # Initialize count count = 0 diff --git a/core/coordination/environment_output.py b/core/coordination/environment_output.py deleted file mode 100644 index c3a4603..0000000 --- a/core/coordination/environment_output.py +++ /dev/null @@ -1,111 +0,0 @@ -import json -import os -import pandas as pd - - -def save_to_excel_json(all_labels_connections, output_folder, filename): - """ - Saves the connection data for each label to an Excel file - """ - # Save Excel - excel_file_path = os.path.join(output_folder, filename + ".xlsx") - # Create an Excel writer object using pandas - with pd.ExcelWriter(excel_file_path, engine="openpyxl") as writer: - for ( - label, - connections, - ) in all_labels_connections.items(): - if connections: - # Convert the connection data into a DataFrame - df = pd.DataFrame( - connections, - columns=[ - "site_label", - "distance_angstrom", - "coord_1", - "coord_2", - "norm_diff", - ], - ) - # df = df.drop(columns=["coord_1", "coord_2"]) - # Write the DataFrame to an Excel sheet named after the label - df.to_excel(writer, sheet_name=label, index=False) - print(f"Data for {label} saved to Excel sheet.") - else: - print(f"No data available for {label}, no sheet created.") - - # Save to JSON - json_file_path = os.path.join(output_folder, filename + ".json") - with open(json_file_path, "w") as json_file: - json.dump(all_labels_connections, json_file, indent=4) - print(f"Data saved to JSON file: {json_file_path}") - - -def save_text_file( - all_labels_connections, - output_folder, - filename, - is_CN_used, -): - """ - Saves the connection data for each label to an .txt file - """ - text_file_path = os.path.join(output_folder, filename + ".txt") - is_verbose_output = True - - # Define field widths - label_width = 5 - dist_width = 7 - coord_width = 23 - norm_diff_width = 10 - - if is_verbose_output: - filename += "_v" - - text_file_path = os.path.join(output_folder, filename + ".txt") - - # Create the text file - with open(text_file_path, "w") as text_file: - for ( - label, - connections, - ) in all_labels_connections.items(): - top_label = ( - f"{label} CN:{len(connections)}" - if is_CN_used - else f"{label} count:{len(connections)}" - ) - if connections: - text_file.write(f"{top_label}\n") - for connection in connections: - ( - site_label, - distance, - coord_1, - coord_2, - norm_diff, - ) = connection - - # Format coordinates and norm_diff to 3 decimal places - coord_1_str = ", ".join(f"{c:.3f}" for c in coord_1) - coord_2_str = ", ".join(f"{c:.3f}" for c in coord_2) - distance_str = f"{distance:.3f}" - norm_diff_str = ( - f"{norm_diff:.3f}" if norm_diff is not None else "" - ) - - if is_verbose_output: - text_file.write( - f"{site_label:<{label_width}} dist: {distance_str:<{dist_width}} " - f"coord 1: {coord_1_str:<{coord_width}} coord 2: {coord_2_str:<{coord_width}} " - f"norm_diff: {norm_diff_str:<{norm_diff_width}}\n" - ) - else: - text_file.write( - f"{site_label:<{label_width}} {distance_str:<{dist_width}}\n" - ) - text_file.write("\n") - else: - text_file.write(f"No data available for {label}\n\n") - - print(f"Data saved to text file: {text_file_path}") diff --git a/core/coordination/excel.py b/core/coordination/excel.py index 1812820..d47e5b6 100644 --- a/core/coordination/excel.py +++ b/core/coordination/excel.py @@ -1,10 +1,6 @@ import time import pandas as pd - from cifkit import CifEnsemble -from core.prompts.progress import prompt_folder_progress -from core.prompts.intro import prompt_coordination_analysis_intro -from core.prompts.input import prompt_to_include_nested_files from core.prompts.progress import ( prompt_progress_current, prompt_progress_finished, @@ -12,7 +8,13 @@ from core.coordination.util import compute_delta -def save_excel_for_connections(cif_ensemble: CifEnsemble, output_dir): +def save_excel_for_connections( + cif_ensemble: CifEnsemble, output_dir: str +) -> None: + """ + Save the coordination number connections for a set of CIF files + in Excel format. + """ # Create an Excel writer object writer = pd.ExcelWriter( f"{output_dir}/CN_connections.xlsx", diff --git a/core/coordination/json.py b/core/coordination/json.py index 9b6dc88..0929e83 100644 --- a/core/coordination/json.py +++ b/core/coordination/json.py @@ -1,9 +1,16 @@ import json from cifkit import CifEnsemble from core.coordination.util import compute_delta +from core.prompts.progress import prompt_file_saved -def save_json_for_connections(cif_ensemble: CifEnsemble, output_dir): +def save_json_for_connections( + cif_ensemble: CifEnsemble, output_dir: str +) -> None: + """ + Save the coordination number connections for a set of CIF files + in JSON format. + """ CN_json = {} for cif in cif_ensemble.cifs: connections = cif.CN_connections_by_best_methods @@ -36,4 +43,4 @@ def save_json_for_connections(cif_ensemble: CifEnsemble, output_dir): with open(json_path, "w") as json_file: json.dump(CN_json, json_file, indent=4) - print(f"JSON data successfully written to {json_path}") + prompt_file_saved(json_path) diff --git a/core/coordination/polyhedron.py b/core/coordination/polyhedron.py index 35ff890..031529f 100644 --- a/core/coordination/polyhedron.py +++ b/core/coordination/polyhedron.py @@ -1,10 +1,9 @@ import os import numpy as np import matplotlib.pyplot as plt -from scipy.spatial import ConvexHull from mpl_toolkits.mplot3d.art3d import Poly3DCollection from scipy.spatial import Delaunay -import matplotlib.pyplot as plt +from scipy.spatial import ConvexHull from coordination.angle import count_number_of_angles @@ -19,6 +18,8 @@ def plot_polyhedrons( """ Plot the best polyhedron for each label using 3D visualization with Poly3DCollection. + + *Not used in CBA at the moment. This is for testing purposes only. """ color_map = { "In1": "blue", diff --git a/core/coordination/structure.py b/core/coordination/structure.py index 44a3ba0..86683a0 100644 --- a/core/coordination/structure.py +++ b/core/coordination/structure.py @@ -1,9 +1,7 @@ -import numpy as np - - def get_ring_count_above_below_central_atom_z( near_180_degrees_atom_indices, CN_connections ): + """Testing purposes only.""" ring_counts = {} for label, conn_data in CN_connections.items(): # Check if there are near 180 degree connections for the label diff --git a/core/coordination/util.py b/core/coordination/util.py index a925997..2da7869 100644 --- a/core/coordination/util.py +++ b/core/coordination/util.py @@ -3,8 +3,12 @@ from cifkit.utils import string_parser -def compute_delta(ref_label, other_label, dist): - """Compute distance minus sum of atomic radii""" +def compute_delta(ref_label: str, other_label: str, dist: float) -> float: + """ + Calculate the percentage difference between a provided distance + and the sum of atomic radii. + """ + ref_element = string_parser.get_atom_type_from_label(ref_label) ref_element_rad = get_element_radius(ref_element) @@ -19,7 +23,12 @@ def compute_delta(ref_label, other_label, dist): return delta_percent -def get_element_radius(ref_element, filename="radii.xlsx", sheet_name="data"): +def get_element_radius( + ref_element: float, filename="radii.xlsx", sheet_name="data" +) -> float: + """ + Retrieve the atomic radius for a specified element from an Excel file. + """ # Read the Excel file into a DataFrame df = pd.read_excel(filename, sheet_name=sheet_name) diff --git a/core/prompts/input.py b/core/prompts/input.py index 819d648..70e826e 100644 --- a/core/prompts/input.py +++ b/core/prompts/input.py @@ -1,7 +1,10 @@ import click -def prompt_to_include_nested_files(): +def prompt_to_include_nested_files() -> bool: + """ + Prompt the user to decide whether to include nested .cif files in each folder. + """ click.echo( "\nWould you like to include nested .cif files in each folder above?" ) @@ -9,7 +12,11 @@ def prompt_to_include_nested_files(): return add_nested_files -def prompt_to_use_CN_bond_fractions(): +def prompt_to_use_CN_bond_fractions() -> bool: + """ + Prompt the user to decide whether to use bond fractions + in coordination number geometry. + """ click.echo( "\nWould like to use bond fractions in coordination number geometry?" ) @@ -17,7 +24,11 @@ def prompt_to_use_CN_bond_fractions(): return is_CN_used -def prompt_to_use_existing_json_file(): +def prompt_to_use_existing_json_file() -> bool: + """ + Prompt the user to decide whether to use an existing + site_pairs.json file if available. + """ click.echo( "\nWould you like to use existing site_pairs.json if available?" ) diff --git a/core/prompts/intro.py b/core/prompts/intro.py index 5e2c488..faefb84 100644 --- a/core/prompts/intro.py +++ b/core/prompts/intro.py @@ -2,10 +2,10 @@ import click -def prompt_site_analysis_intro(): +def prompt_site_analysis_intro() -> None: intro_prompt = textwrap.dedent( """ - ========================SITE ANALYSIS============================ + ==========================SITE ANALYSIS============================= Process for Site Analysis: [1] Preprocess and standardize atomic labels in each .cif file @@ -16,16 +16,16 @@ def prompt_site_analysis_intro(): [6] Generate histograms for each unique atomic pair Let's get started! - ========================================================================= + ===================================================================== """ ) print(intro_prompt) -def prompt_system_analysis_intro(): +def prompt_system_analysis_intro() -> None: intro_prompt = textwrap.dedent( """ - ============================SYSTEN ANALYSIS=========================== + ============================SYSTEN ANALYSIS========================== Process for System Analysis: 4 types of folders are processed: @@ -36,13 +36,13 @@ def prompt_system_analysis_intro(): Note: Nested folders containing .cif files are automatically added. Note: Please refer to README.md for visualizations and Excel files. - ======================================================================= + ====================================================================== """ ) click.echo(intro_prompt) -def prompt_coordination_analysis_intro(): +def prompt_coordination_analysis_intro() -> None: intro_prompt = textwrap.dedent( """ =========================COORDINAITON ANALYSIS======================= @@ -56,7 +56,7 @@ def prompt_coordination_analysis_intro(): Note: For the CN methods, please refer to README.md Note: ∆ is (interatomic distance - sum of atomic radii). You may provide your radii values by modifying the radii.xlsx file. - ======================================================================= + ====================================================================== """ ) click.echo(intro_prompt) diff --git a/core/prompts/progress.py b/core/prompts/progress.py index 2d01aa1..f6c6a83 100644 --- a/core/prompts/progress.py +++ b/core/prompts/progress.py @@ -2,6 +2,10 @@ def prompt_folder_progress(i, dir_name, dirs_total_count): + """ + Display a progress header for folder processing with + boundaries and folder information. + """ count = 70 echo("\n") echo("=" * count) # Top line of '=' characters @@ -10,6 +14,10 @@ def prompt_folder_progress(i, dir_name, dirs_total_count): def prompt_progress_current(i, filename, supercell_atom_count, file_count): + """ + Display the current progress for processing a file, highlighting the + filename, atom count, and its order in the sequence. + """ echo( style( f"Processing {filename} with " @@ -24,6 +32,10 @@ def prompt_progress_finished( supercell_atom_count, elapsed_time, ): + """ + Display a completion message for a file, showing the filename, atom count, + and the elapsed time in seconds. + """ echo( style( f"Processed {filename} with {supercell_atom_count} atoms in " @@ -31,3 +43,15 @@ def prompt_progress_finished( fg="blue", ) ) + + +def prompt_file_saved(file_path): + """ + Display a file has been saved. + """ + echo( + style( + f"Saved {file_path}", + fg="blue", + ) + ) diff --git a/core/run/coordination_analysis.py b/core/run/coordination_analysis.py index 59a55ff..b7bd889 100644 --- a/core/run/coordination_analysis.py +++ b/core/run/coordination_analysis.py @@ -1,21 +1,20 @@ -import os -import json -import time -import pandas as pd -import numpy as np from cifkit import CifEnsemble -from cifkit.utils import string_parser from core.util import folder, prompt from core.util import folder from core.prompts.progress import prompt_folder_progress from core.prompts.intro import prompt_coordination_analysis_intro from core.prompts.input import prompt_to_include_nested_files -from core.coordination.util import compute_delta from core.coordination.excel import save_excel_for_connections from core.coordination.json import save_json_for_connections def run_coordination(script_path): + """ + Initiate the coordination analysis process. This includes prompting + for analysis introduction, collecting directory paths with + CIF files, and processing each selected directory. + """ + prompt_coordination_analysis_intro() dir_names_with_cif = folder.get_cif_dir_paths(script_path) selected_dirs = prompt.get_user_input_folder_processing( @@ -28,6 +27,10 @@ def run_coordination(script_path): def process_folders(selected_dirs, include_nested_files): + """ + Iterate through each selected directory and process it, + considering whether to include nested CIF files. + """ num_selected_dirs = len(selected_dirs) for idx, dir_path in enumerate(selected_dirs.values(), start=1): @@ -36,6 +39,10 @@ def process_folders(selected_dirs, include_nested_files): def process_each_folder(dir_path, include_nested_files): + """ + Process an individual folder to perform coordination analysis, + including saving the results in Excel and JSON formats. + """ cif_ensemble = CifEnsemble(dir_path, add_nested=include_nested_files) output_dir = folder.create_folder_under_output_dir( diff --git a/core/run/site_analysis.py b/core/run/site_analysis.py index a279e3f..e6ddfc9 100644 --- a/core/run/site_analysis.py +++ b/core/run/site_analysis.py @@ -1,4 +1,5 @@ from click import echo +from cifkit import CifEnsemble from core.site import ( bond_missing, @@ -11,11 +12,14 @@ from core.prompts.intro import prompt_site_analysis_intro from core.prompts.input import prompt_to_include_nested_files from core.site import handler as site_handler -from cifkit import CifEnsemble def run_site_analysis(script_path): - """Run the bond extraction procedure""" + """ + Execute the site analysis sequence including directory + selection and initiating the analysis on selected folders. + """ + prompt_site_analysis_intro() # Which folders would you like to process? @@ -35,6 +39,10 @@ def run_site_analysis(script_path): def generate_site_analysis_data(dir_path, add_nested) -> CifEnsemble: + """ + Conduct site analysis on a specified directory, + handling CIF files and generating summary outputs and visualizations. + """ if add_nested: cif_ensemble = CifEnsemble(dir_path, add_nested=True) else: diff --git a/core/run/system_analysis.py b/core/run/system_analysis.py index 58d7b79..c695198 100644 --- a/core/run/system_analysis.py +++ b/core/run/system_analysis.py @@ -6,6 +6,8 @@ from core.run import site_analysis from core.prompts.progress import prompt_folder_progress +from core.system import color_map +from core.system.figure_util import get_bond_fractions_data_for_figures from core.util import formula_parser from core.util.bond import ( get_ordered_bond_labels_from_AB, @@ -19,8 +21,6 @@ structure_util, ternary_handler, ) -from core.system import color_map -from core.system.figure_util import get_bond_fractions_data_for_figures from core.util import folder from core.prompts.intro import prompt_system_analysis_intro from core.prompts import input diff --git a/core/site/bond_missing.py b/core/site/bond_missing.py index db94fa2..35ad529 100644 --- a/core/site/bond_missing.py +++ b/core/site/bond_missing.py @@ -4,7 +4,7 @@ def get_sorted_missing_pairs(global_element_pair_dict): """ - Returns label tuple list containing pairs not found from CIF. + Return label tuple list containing pairs not found from CIF. """ all_pairs = get_all_ordered_pairs_from_set(global_element_pair_dict) diff --git a/core/site/excel.py b/core/site/excel.py index 56d398d..de957e8 100644 --- a/core/site/excel.py +++ b/core/site/excel.py @@ -25,7 +25,6 @@ def save_excel_json( write_pair_dict_to_excel_json( global_element_pair_dict, "element", dir_path, output_dir_path ) - print("JSON and Excel saved.") def write_pair_dict_to_excel_json( @@ -105,5 +104,3 @@ def write_pair_dict_to_excel_json( ) with open(json_file_path, "w", encoding="utf-8") as json_file: json.dump(input_dict, json_file, indent=4) - - print(f"{excel_file_path} \n{json_file_path}") diff --git a/core/site/handler.py b/core/site/handler.py index fe8256e..515576e 100644 --- a/core/site/handler.py +++ b/core/site/handler.py @@ -1,25 +1,21 @@ import time -from cifkit import CifEnsemble, Cif +from cifkit import CifEnsemble from cifkit.utils.string_parser import get_atom_type_from_label from cifkit.utils.bond_pair import order_tuple_pair_by_mendeleev -from core.util.save import save_to_json from core.prompts.progress import ( prompt_progress_current, prompt_progress_finished, ) -""" - Each pair of site labels is sorted - alphabetically and converted into a tuple. A dictionary (min_distances) - is used to track the minimum distance observed for each unique sorted pair. - As the script iterates through each pair's distance, - it checks whether this pair is already recorded in min_distances. - If the pair is new, or if a shorter distance for an existing - pair is found, the dictionary is updated accordingly. - """ - def get_site_pair_data_ordered_by_mendeleev(cif_ensemble: CifEnsemble): + """ + Sort each pair of site labels alphabetically, converting to a tuple. + Track the minimum distance for each unique sorted pair in a dictionary. + Update the dictionary if a new pair is found or a shorter distance for an + existing pair is recorded. + """ + data = {} file_count = cif_ensemble.file_count for i, cif in enumerate(cif_ensemble.cifs, start=1): @@ -86,18 +82,22 @@ def get_site_pair_data_ordered_by_mendeleev(cif_ensemble: CifEnsemble): def remove_empty_keys(data): - """Remove keys with empty data""" + """ + Remove keys with empty data. + """ cleaned_data = {} for bond, cif_dict in data.items(): if cif_dict: cleaned_data[bond] = cif_dict - else: - print(f"Removed empty bond pair: {bond}") + # else: + # print(f"Removed empty bond pair: {bond}") return cleaned_data def filter_with_minimum_distance_per_file(data): - """Return the minimum distance per pair.""" + """ + Return the minimum distance per pair. + """ min_distances = {} for bond, cif_dict in data.items(): min_distances[bond] = {} diff --git a/core/site/histogram.py b/core/site/histogram.py index 6088cac..69fcf74 100644 --- a/core/site/histogram.py +++ b/core/site/histogram.py @@ -1,6 +1,5 @@ """ Plot histograms for atomic pair dists from dict and save the plots. -(Refactoring will occcur once test results are confirmed) """ import os @@ -49,6 +48,9 @@ def get_colors_category_mappings(): def draw_histograms(site_pair_dict, element_pair_dict, dir_path): + """ + Draw histograms using site pair and element pair dicts. + """ all_distances = get_distances_from_site_pair(site_pair_dict) config = get_histogram_config() bin_width = config["bin_width"] diff --git a/core/site/pair_order.py b/core/site/pair_order.py index 550c84c..dfe9477 100644 --- a/core/site/pair_order.py +++ b/core/site/pair_order.py @@ -8,7 +8,7 @@ def get_mendeleev_num_from_tuple(pair_tuple): """ - Parses Mendeleev number for each label in the tuple. + Parse Mendeleev number for each label in the tuple. """ # Parse the first and second elements first_element = get_atom_type_from_label(pair_tuple[0]) @@ -32,7 +32,7 @@ def get_mendeleev_num_from_tuple(pair_tuple): def order_pair_by_mendeleev(label_pair_tuple): """ - Orders atomic label tuples based on Mendeleev numbers. + Order atomic label tuples based on Mendeleev numbers. """ first_label = label_pair_tuple[0] second_label = label_pair_tuple[1] @@ -57,20 +57,20 @@ def order_pair_by_mendeleev(label_pair_tuple): def sort_label_tuple(label_tuple): """ - Sorts a tuple of labels. + Sort a tuple of labels. """ return tuple(sorted(label_tuple)) def sort_tuple_in_list(tuple_list): """ - Sorts a list of tuples containing labels. + Sort a list of tuples containing labels. """ return [tuple(sorted(item)) for item in tuple_list] def sort_tuple_by_mendeleevin_list(tuple_list): """ - Sorts a list of tuples containing labels. + Sort a list of tuples containing labels. """ return [tuple(order_pair_by_mendeleev(item)) for item in tuple_list] diff --git a/core/site/writer.py b/core/site/writer.py index a8ad048..bd4d137 100644 --- a/core/site/writer.py +++ b/core/site/writer.py @@ -1,61 +1,6 @@ -"""Write Excel and JSON files given element or label""" - import os -def write_summary_and_missing_pairs( - dist_mix_pair_dict, - missing_pairs, - text_filename, - dir_path, -): - """ - Writes a summary of unique atomic pairs, including counts and distances, - and a list of missing pairs to a file. - - Parameters: - - unique_pairs_distances: A dictionary with atomic pairs as keys and lists. - - missing_pairs: A list of tuples representing missing atomic pairs. - - directory_path: The path to the directory where the summary file savde. - """ - - file_path = os.path.join(dir_path, "output", text_filename) - - # Step 1: Collect data - data = [] - for pair, files in dist_mix_pair_dict.items(): - distances = sorted(float(info["dist"]) for info in files.values()) - count = len(distances) - dists = ", ".join(f"{distance:.3f}" for distance in distances) - data.append((pair, count, dists)) - - # Step 2: Sort the data first by count (descending) then by pair name - sorted_data = sorted(data, key=lambda x: (-x[1], x[0])) - - # Step 3: Write sorted data to file - with open(file_path, "w", encoding="utf-8") as file: - file.write("Summary:\n") - for pair, count, dists in sorted_data: - file.write(f"Pair: {pair}, Count: {count} Distances: {dists}\n") - - # x[0][0] - use 1st cha of the first element - # x[0] - use the first element to sort - # x[1] - use the second element to sort - # print("\nMissing pairs:") - file.write("\nMissing pairs:\n") - missing_pairs_sorted = sorted( - missing_pairs, - key=lambda x: (x[0][0], x[0], x[1]), - ) - for pair in missing_pairs_sorted: - atom_1 = pair[0].strip() - atom_2 = pair[1].strip() - file.write(f"{atom_1}-{atom_2}\n") - # print((f"{atom_1}-{atom_2}")) - - print(f"Summary and missing pairs .txt saved to {file_path}") - - def write_summary_and_missing_pairs_with_element_dict( dist_mix_pair_dict, missing_pairs, @@ -65,11 +10,6 @@ def write_summary_and_missing_pairs_with_element_dict( """ Writes a summary of unique atomic pairs, including counts and distances, and a list of missing pairs to a file. - - Parameters: - - unique_pairs_distances: A dictionary with atomic pairs as keys and lists. - - missing_pairs: A list of tuples representing missing atomic pairs. - - directory_path: The path to the directory where the summary file savde. """ file_path = os.path.join(dir_path, "output", text_filename) @@ -104,6 +44,5 @@ def write_summary_and_missing_pairs_with_element_dict( for pair in missing_pairs_sorted: atom_1, atom_2 = pair file.write(f"{atom_1}-{atom_2}\n") - # print((f"{atom_1}-{atom_2}")) print(f"\nSummary and missing pairs saved to {file_path}") diff --git a/core/system/binary.py b/core/system/binary.py index 2ff5d31..29c0e01 100644 --- a/core/system/binary.py +++ b/core/system/binary.py @@ -3,9 +3,13 @@ import matplotlib.pyplot as plt from core.system import hexagon from core.system.figure_util import parse_bond_fractions_formulas +from core.prompts.progress import prompt_file_saved def draw_binary_figure(bond_fractions_data, output_dir, is_CN_used): + """ + Draw binary figures from bond fractions, save as PNG based on CN usage. + """ # In the case of 3 bond fractions (2 elements) for _, data in bond_fractions_data.items(): ( @@ -33,6 +37,7 @@ def draw_binary_figure(bond_fractions_data, output_dir, is_CN_used): output_filepath = os.path.join(output_dir, output_filename) plt.savefig(output_filepath, dpi=300) + prompt_file_saved(output_filepath) plt.close() diff --git a/core/system/color_map.py b/core/system/color_map.py index d76b64b..73e5e4b 100644 --- a/core/system/color_map.py +++ b/core/system/color_map.py @@ -1,17 +1,13 @@ -import re -import numpy as np from os.path import join +import numpy as np import matplotlib.tri as mtri -import pandas as pd import matplotlib.pyplot as plt from matplotlib import colors as mcolors - -from core.system import ternary from core.util import formula_parser +from core.system import ternary from core.system.figure_util import ( get_hexagon_vertex_colors, ) -from core.system import structure_util from core.system.figure_util import ( parse_bond_fractions_formulas, ) @@ -20,6 +16,9 @@ def plot_ternary_color_map( bond_fraction_per_structure_data, RMX, output_dir, is_CN_used ): + """ + Plot and save ternary color maps, both combined and separate, based on CN. + """ save_color_map( bond_fraction_per_structure_data, RMX, @@ -44,6 +43,9 @@ def save_color_map( is_CN_used, is_colors_combined, ): + """ + Generate and save ternary diagrams with color gradients for bond fractions. + """ R, M, X = RMX # Plot the overlayed ternary diagrams fig, ax = plt.subplots() @@ -137,7 +139,7 @@ def save_color_map( ) except ValueError as e: - print(f"Skipping triangulation/interpolation. {e}") + # print(f"Skipping triangulation/interpolation. {e}") continue interp = mtri.LinearTriInterpolator(triangulation, z_all_per_bond_type) diff --git a/core/system/excel.py b/core/system/excel.py index d390628..9920477 100644 --- a/core/system/excel.py +++ b/core/system/excel.py @@ -1,9 +1,13 @@ import numpy as np import pandas as pd from os.path import join +from core.prompts.progress import prompt_file_saved def save_structure_analysis_excel(structure_dict, output_dir): + """ + Save detailed bond information and statistics for structures to Excel. + """ data = [] structure_list = [] @@ -56,10 +60,14 @@ def save_structure_analysis_excel(structure_dict, output_dir): # Save DataFrame to an Excel file output_file_path = join(output_dir, "system_analysis_main.xlsx") df.to_excel(output_file_path, index=False) - print(df.head(40)) + prompt_file_saved(output_file_path) + # print(df.head(40)) def save_bond_overview_excel(structure_dict, possible_bond_pairs, output_dir): + """ + Compile and save an overview of bond counts and types for structures to Excel. + """ bond_types = [f"{pair[0]}-{pair[1]}" for pair in possible_bond_pairs] # Initialize structure bond counts @@ -135,4 +143,5 @@ def save_bond_overview_excel(structure_dict, possible_bond_pairs, output_dir): output_file_path = join(output_dir, "system_analysis_files.xlsx") df.to_excel(output_file_path, index=False) - print(df.head(20)) + prompt_file_saved(output_file_path) + # print(df.head(20)) diff --git a/core/system/figure_util.py b/core/system/figure_util.py index 48f92fb..aebb519 100644 --- a/core/system/figure_util.py +++ b/core/system/figure_util.py @@ -1,17 +1,15 @@ -import os import json import numpy as np -import pandas as pd -import click -from core.util import prompt, formula_parser, string_parser -from core.system import structure_util def get_bond_fractions_data_for_figures( cif_ensemble, structure_dict, bond_pairs_formatted, is_CN_used ): - """Return bond fractions (CN, site), formulas, for each structure""" + """ + Return bond fractions (CN, site), formulas, for each structure. + """ bond_fractions_data: dict = {} + # print(json.dumps(structure_dict, indent=4)) for cif in cif_ensemble.cifs: structure = cif.structure @@ -52,7 +50,9 @@ def get_bond_fractions_data_for_figures( def parse_bond_fractions_formulas(data): - """Parse bond fractinos, pairs, formulas from each loop of plot data.""" + """ + Parse bond fractinos, pairs, formulas from each loop of plot data. + """ bond_fractions = list(data["bond_fractions"].values()) bnod_fractions_CN = list(data["bond_fractions_CN"].values()) bond_pairs = list(data["bond_fractions"].keys()) @@ -76,5 +76,7 @@ def get_hexagon_vertex_colors(is_pure_binary): def shift_points_xy(point, x_shift, y_shift=0): - # Shift a point along the x-axis and y-axis + """ + Shift a point along the x-axis and y-axis. + """ return np.array([point[0] + x_shift, point[1] + y_shift]) diff --git a/core/system/hexagon.py b/core/system/hexagon.py index 4873e19..f08d4d8 100644 --- a/core/system/hexagon.py +++ b/core/system/hexagon.py @@ -1,12 +1,12 @@ -import random import numpy as np import matplotlib.pyplot as plt -from core.system import hexagon from core.system.figure_util import get_hexagon_vertex_colors def get_hexagon_points(center, size): - """Generate points for a hexagon rotated to stand on a vertex.""" + """ + Generate points for a hexagon rotated to stand on a vertex. + """ angles = np.linspace(0, 2 * np.pi, 7, endpoint=True) + 7 * ( np.pi / 6 ) # Rotate by 30 degrees @@ -27,6 +27,10 @@ def draw_single_hexagon_and_lines_per_center_point( color_line_width=2.5, is_for_individual_hexagon=False, ): + """ + Draw a hexagon and lines indicating bond fractions, customize visual + elements. + """ # Get colors is_pure_binary = False if len(bond_fractions) == 3: diff --git a/core/system/single.py b/core/system/single.py index f8b38df..7fcab79 100644 --- a/core/system/single.py +++ b/core/system/single.py @@ -2,7 +2,7 @@ import os from core.util import formula_parser import matplotlib.pyplot as plt -from core.system import structure_util +from core.prompts.progress import prompt_file_saved from core.system import hexagon from core.system.figure_util import parse_bond_fractions_formulas @@ -205,6 +205,9 @@ def draw_hexagon_for_individual_figure( def save_single_composite_figures( sorted_hexagon_image_files, is_binary, is_CN_used, output_dir ): + """ + Save multiple composite figures from hexagon images based on CN and type. + """ # Constants for the layout max_images_per_figure = 12 @@ -272,12 +275,15 @@ def save_single_composite_figures( ) fig.savefig(composite_filepath, dpi=300) plt.close(fig) - print(f"Saved composite hexagon image {fig_idx+1} in {output_dir}") + prompt_file_saved(composite_filepath) def get_sorted_indices_by_binary_elements( parsed_formulas, primary_element, secondary_element ): + """ + Sort indices by primary and secondary element fractions in binary formulas. + """ element_data = [] # Collect the relevant fractions for primary and secondary elements @@ -301,6 +307,9 @@ def get_sorted_indices_by_binary_elements( def get_sorted_indices_by_ternary_elements( parsed_formulas, primary_element, secondary_element, tertiary_element ): + """ + Sort indices by element fractions in ternary formulas. + """ element_data = [] # Collect the relevant fractions for primary, secondary, and tertiary elements diff --git a/core/system/structure_handler.py b/core/system/structure_handler.py index 7546e41..e3e6f0a 100644 --- a/core/system/structure_handler.py +++ b/core/system/structure_handler.py @@ -1,5 +1,4 @@ from core.system import structure_util -from core.util import prompt def get_structure_dict( @@ -7,6 +6,9 @@ def get_structure_dict( possible_bond_pairs, updated_json_file_path, ): + """ + Compile a dictionary of structures with bonds, files, and formulas. + """ structure_dict = structure_util.init_structure_dict( unique_structure_types, possible_bond_pairs ) diff --git a/core/system/structure_util.py b/core/system/structure_util.py index f48040a..91507b1 100644 --- a/core/system/structure_util.py +++ b/core/system/structure_util.py @@ -1,18 +1,20 @@ -import os import json import numpy as np -import pandas as pd -import click -from core.util import prompt, formula_parser, string_parser -from core.system import structure_util +from core.util import formula_parser def read_json_data(file_path): + """ + Read and return data from a JSON file. + """ with open(file_path, "r") as file: return json.load(file) def initialize_pair_data(): + """ + Initialize a dictionary to store bond length data. + """ return { "bond_lengths": [], # List to store bond lengths "total_bond_count": 0, # Initialize bond count @@ -21,6 +23,9 @@ def initialize_pair_data(): def init_structure_data(pairs): + """ + Initialize structure data for bond pairs. + """ return { "files": [], "formulas": [], @@ -33,6 +38,9 @@ def init_structure_data(pairs): def init_structure_dict(unique_structures, all_pairs_in_the_system): + """ + Initialize a dictionary for storing structure-related data. + """ structure_dict = { structure: init_structure_data(all_pairs_in_the_system) for structure in unique_structures @@ -45,6 +53,9 @@ def add_files_and_formula( structure_dict, updated_json_file_path, ): + """ + Add file and formula data to the structure dictionary from JSON. + """ json_data = read_json_data(updated_json_file_path) # Initialize structure_dict with nested bond data for each pair @@ -75,7 +86,9 @@ def add_files_and_formula( def get_unique_formulas_tag(structure_dict): - # Get all formluas with tags applied + """ + Extract unique formulas with tags from the structure dictionary. + """ formulas_with_tag = set() for structure in structure_dict: @@ -87,6 +100,9 @@ def get_unique_formulas_tag(structure_dict): def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): + """ + Add bond lengths and calculate statistics for each bond type in structures. + """ json_data = read_json_data(updated_json_file_path) for pair, datasets in json_data.items(): for dataset_id, records in datasets.items(): @@ -103,10 +119,9 @@ def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): # Calculate average bond length for each structure and bond type for structure, data in structure_dict.items(): for bond_type, bond_info in data["bond_data"].items(): - bond_lengths = np.array( - bond_info["bond_lengths"] - ) # Convert bond lengths to a NumPy array for easy calculations - if bond_lengths.size > 0: + bond_lengths = np.array(bond_info["bond_lengths"]) + + if bond_lengths.size > 1: bond_info["avg_bond_length"] = np.round( np.mean(bond_lengths), 3 ) @@ -121,9 +136,7 @@ def add_bond_lenghts_and_statistics(structure_dict, updated_json_file_path): def add_unique_bond_count_per_bond_type(structure_dict): """ - Add a unique bond count for each bond type within each structure - in the structure_dict. The unique bond count is calculated by dividing - the bond count of each type by the number of files in the structure. + Calculate and add unique bond counts for each type in the structure. """ # Iterate over each structure in the dictionary for structure, data in structure_dict.items(): @@ -146,9 +159,9 @@ def add_unique_bond_count_per_bond_type(structure_dict): def add_bond_fractions_per_structure(structure_dict): """ - Calculate and add bond fractions for each bond type in each structure - in structure_dict based on the total bond count. + Calculate and add bond fractions for each structure based on total bonds. """ + for structure, data in structure_dict.items(): bond_data = data.get("bond_data", {}) total_bond_count = sum( @@ -174,8 +187,7 @@ def add_bond_fractions_per_structure(structure_dict): def extract_bond_info_per_formula(formula, structure_dict): """ - Parse the structure and bond fractions for each formula across all - occurrences in the dictionary. + Extract bond data for a specified formula across different structures. """ # Initialize lists to store bond labels and fractions for the input formula @@ -204,6 +216,9 @@ def extract_bond_info_per_formula(formula, structure_dict): def get_is_single_binary(unique_formulas): + """ + Determine if all formulas represent binary compounds. + """ return ( len(formula_parser.get_unique_elements_from_formulas(unique_formulas)) == 2 @@ -211,6 +226,9 @@ def get_is_single_binary(unique_formulas): def get_is_binary_mixed(unique_formulas): + """ + Check if all formulas are binary and contain exactly three unique elements. + """ # Check if all formulas are binary compounds. is_all_binary = all( formula_parser.get_num_element(formula) == 2 @@ -226,6 +244,9 @@ def get_is_binary_mixed(unique_formulas): def get_is_ternary(unique_formulas): + """ + Determine if all formulas represent ternary compounds. + """ return all( formula_parser.get_num_element(formula) == 3 for formula in unique_formulas @@ -233,6 +254,9 @@ def get_is_ternary(unique_formulas): def get_is_binary_ternary_combined(unique_formulas): + """ + Check if the set of formulas includes both binary and ternary compounds. + """ clean_formulas = [formula.split("_")[0] for formula in unique_formulas] element_counts = [ diff --git a/core/system/ternary.py b/core/system/ternary.py index 7fb249e..5107261 100644 --- a/core/system/ternary.py +++ b/core/system/ternary.py @@ -1,7 +1,7 @@ import numpy as np import matplotlib.pyplot as plt -from core.system import ternary_handler, hexagon -from core.util import string_parser, formula_parser +from core.system import hexagon +from core.util import formula_parser from core.system.figure_util import ( shift_points_xy, ) @@ -34,7 +34,7 @@ def generate_traingle_vertex_points(): def draw_ternary_frame(v0, v1, v2): """ - Draw traingle vertices. + Draw the frame of a ternary diagram. """ # Triangle vertices # Plotting the enhanced triangle @@ -55,6 +55,9 @@ def draw_ternary_frame(v0, v1, v2): def add_vertex_labels(v0, v1, v2, RMX): + """ + Label the vertices of the ternary diagram. + """ # Labeling the vertices plt.text( v0[0] - 0.02, @@ -83,6 +86,9 @@ def add_vertex_labels(v0, v1, v2, RMX): def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): + """ + Draw filled edges on the ternary diagram to highlight regions. + """ # Calculate points along the edges at the given fraction of their lengths p0_blue = [ (1 - fraction) * v0[0] + (1 - fraction) * v1[0], @@ -139,6 +145,9 @@ def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): def draw_triangular_grid(v0, v1, v2, alpha, line_width, n_lines=10): + """ + Draw a grid within the ternary diagram. + """ # Line parallel to v2v0 (right slant) for i in range(1, n_lines): t = i / n_lines @@ -175,6 +184,9 @@ def draw_triangular_grid(v0, v1, v2, alpha, line_width, n_lines=10): def draw_legend(bond_pairs_ordered, x_position): + """ + Draw a legend on the ternary diagram to explain bond pairs. + """ legend_center_point = (0 + x_position, 0.8) legend_bond_label_font_size = 10 legend_radius = 0.06 @@ -228,6 +240,10 @@ def draw_legend(bond_pairs_ordered, x_position): def draw_center_dot_formula(center_pt, formula): + """ + Mark the center of a hexagon on the ternary diagram with formula data. + """ + # Config for hexagon center_dot_radius = 8 formula_offset = -0.07 @@ -259,6 +275,9 @@ def draw_hexagon_for_ternary_formula( bnod_fractions_CN, is_CN_used, ): + """ + Draw a hexagon for a ternary formula on the diagram. + """ R_norm_index = parsed_normalized_formula[0][1] M_norm_index = parsed_normalized_formula[1][1] @@ -292,6 +311,9 @@ def draw_hexagon_for_binary_formula( tag, is_CN_used, ): + """ + Draw a hexagon for a binary formula on the ternary diagram. + """ center_pt = None R, M, X = RMX A_norm_index = float(parsed_normalized_formula[0][1]) diff --git a/core/system/ternary_handler.py b/core/system/ternary_handler.py index f571213..25ba17d 100644 --- a/core/system/ternary_handler.py +++ b/core/system/ternary_handler.py @@ -1,12 +1,11 @@ -import numpy as np import os -from core.util import formula_parser, prompt import matplotlib.pyplot as plt -from core.system import structure_util, ternary -from core.system import hexagon +from core.util import formula_parser +from core.system import ternary from core.system.figure_util import ( parse_bond_fractions_formulas, ) +from core.prompts.progress import prompt_file_saved def draw_ternary_figure( @@ -18,6 +17,9 @@ def draw_ternary_figure( output_dir, is_CN_used, ): + """ + Draw ternary diagrams with bond fractions and save to specified directory. + """ # Grid grid_alpha = 0.2 grid_line_width = 0.5 @@ -92,4 +94,5 @@ def draw_ternary_figure( plt.axis("off") plt.savefig(output_filepath, dpi=300) + prompt_file_saved(output_filepath) plt.close() diff --git a/core/util/bond.py b/core/util/bond.py index 5f81ffe..996dcba 100644 --- a/core/util/bond.py +++ b/core/util/bond.py @@ -1,19 +1,26 @@ -def get_ordered_bond_labels_from_RMX( - R_element, M_element, X_element -) -> list[str]: +def get_ordered_bond_labels_from_RMX(R: str, M: str, X: str) -> list[str]: + """ + Generates a list of bond labels for a ternary + compound based on the elements provided. + """ + return [ - f"{R_element}-{R_element}", # Self-pair for R - f"{R_element}-{M_element}", # R-M pair - f"{M_element}-{M_element}", # Self-pair for M - f"{M_element}-{X_element}", # M-X pair - f"{X_element}-{X_element}", # Self-pair for X - f"{R_element}-{X_element}", # R-X pair + f"{R}-{R}", + f"{R}-{M}", + f"{M}-{M}", + f"{M}-{X}", + f"{X}-{X}", + f"{R}-{X}", ] -def get_ordered_bond_labels_from_AB(A_element, B_element) -> list[str]: +def get_ordered_bond_labels_from_AB(A: str, B: str) -> list[str]: + """ + Generates a list of bond labels for a binary + compound based on the elements provided. + """ return [ - f"{A_element}-{A_element}", - f"{A_element}-{B_element}", - f"{B_element}-{B_element}", + f"{A}-{A}", + f"{A}-{B}", + f"{B}-{B}", ] diff --git a/core/util/folder.py b/core/util/folder.py index 3490d9e..1612e0a 100644 --- a/core/util/folder.py +++ b/core/util/folder.py @@ -6,7 +6,7 @@ def get_cif_dir_paths(script_path): """ - Returns a list of directories containing .cif files. + Return a list of directories containing .cif files. """ dir_paths = [ d @@ -29,7 +29,7 @@ def get_cif_dir_paths(script_path): def get_json_dir_names(script_path): """ - Returns .cif directories containing .json in the output folder. + Return .cif directories containing .json in the output folder. """ directories = os.listdir(script_path) @@ -60,7 +60,7 @@ def get_json_dir_names(script_path): def get_dir_list(ext, script_path): - """Returns directory names with .cif files.""" + """Return directory names with .cif files.""" matching_dir_names = [ d for d in os.listdir(script_path) @@ -145,15 +145,14 @@ def choose_binary_ternary_dir(script_path): for i in selected_indices if 1 <= i <= len(dir_path_list) ] - for dir_path in selected_dir_paths: - print("Selected for processing") - print(f"-{dir_path}") + else: # Automatically process all directories sequentially by default selected_dir_paths = dir_path_list - for dir_path in selected_dir_paths: - print("Selected for processing") - print(f"-{dir_path}") + + print("The following folders are selected for processing:") + for dir_path in selected_dir_paths: + print(f"- {dir_path}") return selected_dir_paths diff --git a/core/util/formula_parser.py b/core/util/formula_parser.py index f374b7c..869131e 100644 --- a/core/util/formula_parser.py +++ b/core/util/formula_parser.py @@ -4,7 +4,7 @@ def get_normalized_formula(formula): """ - Returns a formula wlth the stoichiometry coefficient sum of 1 + Return a formula wlth the stoichiometry coefficient sum of 1 """ demical_places = 3 index_sum = 0 @@ -34,7 +34,9 @@ def get_normalized_formula(formula): def get_unique_elements(formula: str) -> list[str]: - """Return a set of elements parsed from a formula.""" + """ + Return a set of elements parsed from a formula. + """ elements = get_parsed_formula(formula) unique_elements = [element for element, _ in elements] return unique_elements diff --git a/core/util/save.py b/core/util/save.py index 244af0a..0a47879 100644 --- a/core/util/save.py +++ b/core/util/save.py @@ -2,6 +2,9 @@ def save_to_json(data, json_file_path): + """ + Save data to a JSON file and confirm the action. + """ with open(json_file_path, "w") as file: json.dump(data, file, indent=4) print(f"Data has been saved to {json_file_path}.") diff --git a/core/util/string_parser.py b/core/util/string_parser.py index 64064dc..7893120 100755 --- a/core/util/string_parser.py +++ b/core/util/string_parser.py @@ -1,6 +1,6 @@ def remove_string_braket(value_string): """ - Removes parentheses from a value string and convert to float if possible. + Remove parentheses from a value string and convert to float if possible. """ return ( float(value_string.split("(")[0]) diff --git a/main.py b/main.py index 5fd92ea..16c3c4a 100644 --- a/main.py +++ b/main.py @@ -1,15 +1,12 @@ """ -Main script for processing CIF files. - -This script processes CIF files in a specified directory, -performs preprocessing, bond analysis, and generates output files and plots. +Main script for conducting 3 analysis options. Usage: python main.py Author: Sangjoon Bob Lee -Last update: June 9, 2024 +Last update: June 23, 2024 Release date: Mar 10, 2024 """ diff --git a/site_element_pair_data.json b/site_element_pair_data.json deleted file mode 100644 index 41e7d7f..0000000 --- a/site_element_pair_data.json +++ /dev/null @@ -1,78 +0,0 @@ -{ - "Co-Co": { - "250361": [ - { - "dist": 2.529, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2" - } - ], - "1955204": [ - { - "dist": 2.274, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - } - ], - "1644636": [ - { - "dist": 2.49, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ], - "1644635": [ - { - "dist": 2.516, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ] - }, - "Er-Co": { - "250361": [ - { - "dist": 2.966, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2" - } - ], - "1955204": [ - { - "dist": 2.775, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - } - ], - "1644636": [ - { - "dist": 2.926, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ], - "1644635": [ - { - "dist": 2.949, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ] - } -} \ No newline at end of file diff --git a/site_site_pair_data.json b/site_site_pair_data.json deleted file mode 100644 index c51042d..0000000 --- a/site_site_pair_data.json +++ /dev/null @@ -1,99 +0,0 @@ -{ - "Co-Co": { - "250361": [ - { - "dist": 2.529, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2" - } - ], - "1955204": [ - { - "dist": 2.404, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - }, - { - "dist": 2.46, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - }, - { - "dist": 2.274, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - } - ], - "1644636": [ - { - "dist": 2.49, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ], - "1644635": [ - { - "dist": 2.516, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ] - }, - "Er-Co": { - "250361": [ - { - "dist": 2.966, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2" - } - ], - "1955204": [ - { - "dist": 2.776, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - }, - { - "dist": 2.775, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - } - ], - "1644636": [ - { - "dist": 2.926, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ], - "1644635": [ - { - "dist": 2.949, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ] - } -} \ No newline at end of file From 4e1ee27d256896560c380fcc83fdf8a24979ccc2 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 23:29:07 -0400 Subject: [PATCH 25/35] Add CI integration --- .github/workflows/python-run-pytest.yml | 37 +++ .../1000761.cif | 0 20240623_ErCoIn_nested/1140826.cif | 130 ++++++++ 20240623_ErCoIn_nested/1229705.cif | 139 ++++++++ 20240623_ErCoIn_nested/1233938.cif | 140 ++++++++ 20240623_ErCoIn_nested/1234747.cif | 135 ++++++++ 20240623_ErCoIn_nested/1234749.cif | 157 +++++++++ 20240623_ErCoIn_nested/1634753.cif | 133 ++++++++ 20240623_ErCoIn_nested/1710931.cif | 131 ++++++++ 20240623_ErCoIn_nested/1803318.cif | 139 ++++++++ 20240623_ErCoIn_nested/1803512.cif | 139 ++++++++ 20240623_ErCoIn_nested/1814810.cif | 139 ++++++++ 20240623_ErCoIn_nested/1818414.cif | 134 ++++++++ .../1840445.cif | 0 20240623_ErCoIn_nested/1920543.cif | 135 ++++++++ 20240623_ErCoIn_nested/1925389.cif | 213 ++++++++++++ .../1956508.cif | 0 20240623_ErCoIn_nested/Co-In/1152569.cif | 148 +++++++++ 20240623_ErCoIn_nested/Co-In/1300872.cif | 129 ++++++++ 20240623_ErCoIn_nested/Co-In/1410412.cif | 132 ++++++++ 20240623_ErCoIn_nested/Co-In/1538436.cif | 125 +++++++ 20240623_ErCoIn_nested/Co-In/261629.cif | 145 ++++++++ 20240623_ErCoIn_nested/Co-In/450249.cif | 169 ++++++++++ 20240623_ErCoIn_nested/Co-In/451606.cif | 128 +++++++ 20240623_ErCoIn_nested/Co-In/451623.cif | 146 ++++++++ 20240623_ErCoIn_nested/Co-In/457677.cif | 165 +++++++++ 20240623_ErCoIn_nested/Co-In/lt/1152570.cif | 124 +++++++ 20240623_ErCoIn_nested/Er-Co/1007785.cif | 143 ++++++++ 20240623_ErCoIn_nested/Er-Co/1014403.cif | 303 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1023040.cif | 303 +++++++++++++++++ .../Er-Co/1122706.cif | 74 +++-- 20240623_ErCoIn_nested/Er-Co/1142399.cif | 306 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1142400.cif | 306 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1144392.cif | 304 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1147836.cif | 130 ++++++++ 20240623_ErCoIn_nested/Er-Co/1216492.cif | 142 ++++++++ 20240623_ErCoIn_nested/Er-Co/1216494.cif | 303 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1228559.cif | 303 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1234748.cif | 153 +++++++++ 20240623_ErCoIn_nested/Er-Co/1241939.cif | 303 +++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1350124.cif | 313 ++++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1350125.cif | 313 ++++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1350126.cif | 313 ++++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1350127.cif | 313 ++++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1350128.cif | 313 ++++++++++++++++++ 20240623_ErCoIn_nested/Er-Co/1421162.cif | 154 +++++++++ 20240623_ErCoIn_nested/Er-Co/1531509.cif | 143 ++++++++ 20240623_ErCoIn_nested/Er-Co/1604832.cif | 141 ++++++++ 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140 ++++++++ .../Er-Co/lt}/1644635.cif | 0 .../Er-Co/lt}/1644636.cif | 0 20240623_ErCoIn_nested/Er-Co/lt/1644637.cif | 156 +++++++++ 20240623_ErCoIn_nested/Er-Co/lt/457293.cif | 151 +++++++++ 20240623_ErCoIn_nested/Er-In/1009466.cif | 159 +++++++++ 20240623_ErCoIn_nested/Er-In/1701135.cif | 157 +++++++++ .../Er-In/1826128.cif | 51 +-- 20240623_ErCoIn_nested/Er-In/1929933.cif | 157 +++++++++ 20240623_ErCoIn_nested/Er-In/250382.cif | 156 +++++++++ 20240623_ErCoIn_nested/Er-In/250939.cif | 139 ++++++++ 20240623_ErCoIn_nested/Er-In/250945.cif | 136 ++++++++ 20240623_ErCoIn_nested/Er-In/260048.cif | 135 ++++++++ 20240623_ErCoIn_nested/Er-In/260049.cif | 158 +++++++++ 20240623_ErCoIn_nested/Er-In/260732.cif | 134 ++++++++ 20240623_ErCoIn_nested/Er-In/312219.cif | 136 ++++++++ 20240623_ErCoIn_nested/Er-In/450164.cif | 131 ++++++++ 20240623_ErCoIn_nested/Er-In/454412.cif | 162 +++++++++ 20240623_ErCoIn_nested/Er-In/528234.cif | 162 +++++++++ 20240623_ErCoIn_nested/Er-In/528238.cif | 162 +++++++++ .../Er-In/530289.cif | 120 ++----- README.md | 12 +- core/configs/ternary.py | 6 + core/coordination/excel.py | 6 +- core/prompts/intro.py | 14 + core/run/coordination_analysis.py | 2 +- core/run/site_analysis.py | 2 +- core/system/ternary.py | 13 +- core/system/ternary_handler.py | 8 +- core/util/folder.py | 35 +- plot-histogram.py | 21 +- requirements.txt | 3 +- tests/conftest.py | 26 -- tests/core/coordination/test_coordination.py | 9 - tests/core/site/test_site.py | 221 ------------- tests/core/system/test_system.py | 58 ---- tests/core/test_coordination.py | 42 +++ tests/core/test_site.py | 216 ++++++++++++ tests/core/test_system.py | 141 ++++++++ .../1644636.cif | 0 .../1955204.cif | 0 .../nested}/1644635.cif | 0 .../nested}/250361.cif | 0 .../1300872_bi.cif | 0 .../1956508.cif | 125 +++++++ .../nested}/250361.cif | 0 .../nested}/451623_bi.cif | 0 .../no_json/20240612_ternary_only/1000761.cif | 125 +++++++ .../no_json/20240612_ternary_only/1840445.cif | 142 ++++++++ .../1644635.cif | 154 +++++++++ .../1644636.cif | 0 .../1955204.cif | 0 .../250361.cif | 0 .../20240612_ternary_only/1000761.cif | 125 +++++++ .../20240612_ternary_only/1840445.cif | 142 ++++++++ .../20240623_ErCoIn_nested/1000761.cif | 125 +++++++ .../20240623_ErCoIn_nested/1140826.cif | 130 ++++++++ .../20240623_ErCoIn_nested/1229705.cif | 139 ++++++++ .../20240623_ErCoIn_nested/1233938.cif | 140 ++++++++ .../20240623_ErCoIn_nested/1234747.cif | 135 ++++++++ .../20240623_ErCoIn_nested/1234749.cif | 157 +++++++++ .../20240623_ErCoIn_nested/1634753.cif | 133 ++++++++ .../20240623_ErCoIn_nested/1710931.cif | 131 ++++++++ .../20240623_ErCoIn_nested/1803318.cif | 139 ++++++++ .../20240623_ErCoIn_nested/1803512.cif | 139 ++++++++ .../20240623_ErCoIn_nested/1814810.cif | 139 ++++++++ .../20240623_ErCoIn_nested/1818414.cif | 134 ++++++++ .../20240623_ErCoIn_nested/1840445.cif | 142 ++++++++ .../20240623_ErCoIn_nested/1920543.cif | 135 ++++++++ .../20240623_ErCoIn_nested/1925389.cif | 213 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create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/260048.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/260049.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/260732.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/312219.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/450164.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/454412.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/528234.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/528238.cif create mode 100644 tests/data/with_json/20240623_ErCoIn_nested/Er-In/530289.cif diff --git a/.github/workflows/python-run-pytest.yml b/.github/workflows/python-run-pytest.yml new file mode 100644 index 0000000..81f93fc --- /dev/null +++ b/.github/workflows/python-run-pytest.yml @@ -0,0 +1,37 @@ +name: Python Package using Pip and Venv + +on: [push, pull_request] + +jobs: + build-linux: + runs-on: ubuntu-latest + strategy: + max-parallel: 5 + matrix: + python-version: ["3.9", "3.10", "3.11", "3.12"] + + steps: + - uses: actions/checkout@v4 + + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v4 + with: + python-version: ${{ matrix.python-version }} + + - name: Create virtual environment and install dependencies + run: | + python -m venv venv + source venv/bin/activate + pip install -r requirements.txt + + - name: Test with pytest and generate coverage report + run: | + source venv/bin/activate + pip install pytest pytest-cov + python -m pytest --cov=./ --cov-report=xml + + - name: Upload coverage reports to Codecov + uses: codecov/codecov-action@v4.0.1 + with: + token: ${{ secrets.CODECOV_TOKEN }} + slug: bobleesj/cif-bond-analyzer \ No newline at end of file diff --git a/tests/data/system/20240612_ternary_only/1000761.cif b/20240623_ErCoIn_nested/1000761.cif similarity index 100% rename from tests/data/system/20240612_ternary_only/1000761.cif rename to 20240623_ErCoIn_nested/1000761.cif diff --git a/20240623_ErCoIn_nested/1140826.cif b/20240623_ErCoIn_nested/1140826.cif new file mode 100644 index 0000000..ab92b15 --- /dev/null +++ b/20240623_ErCoIn_nested/1140826.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1140826 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1140826 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1140826 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +'The crystal structure of new ternary rare-earth rich indides RE~8~CoIn~3~' +_journal_coden_ASTM ICCI12 +_journal_name_full +'Abstr. 12th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2013 +_journal_volume ? +_journal_page_first 114 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.1 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 6 c 0.1639 0.8361 0.245 1 + Er1 Er 6 c 0.465 0.535 0.002 1 + Er2 Er 6 c 0.8294 0.1706 0.215 1 + Er3 Er 2 b 0.333333 0.666667 0.379 1 + Co1 Co 2 b 0.333333 0.666667 0.778 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1140826 + diff --git a/20240623_ErCoIn_nested/1229705.cif b/20240623_ErCoIn_nested/1229705.cif new file mode 100644 index 0000000..c2d20e2 --- /dev/null +++ b/20240623_ErCoIn_nested/1229705.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1229705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1229705 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1229705 +_database_code_PDF 04-019-1655 + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3109.0 + +# Bibliographic data + +_publ_section_title +; +R~11~Co~4~In~9~ (R= Gd, Tb, Dy, Ho, Er) - The first representatives of Nd~11~Pd~4~In~9~ structure type in R-Co-In systems +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2012 +_journal_volume 53 +_journal_page_first 127 +_journal_page_last 132 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.257 +_cell_length_b 21.4 +_cell_length_c 3.568 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1088.6 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.10262 0.26486 0.5 1 + In2 In 8 q 0.14713 0.07025 0.5 1 + Co1 Co 8 q 0.34731 0.1012 0.5 1 + Er1 Er 8 p 0.2405 0.17214 0 1 + Er2 Er 4 i 0 0.16091 0 1 + Er3 Er 4 i 0 0.37218 0 1 + Er4 Er 4 g 0.30755 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1229705 + diff --git a/20240623_ErCoIn_nested/1233938.cif b/20240623_ErCoIn_nested/1233938.cif new file mode 100644 index 0000000..99b8650 --- /dev/null +++ b/20240623_ErCoIn_nested/1233938.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1233938 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1233938 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1233938 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM ICCIC6 +_journal_name_full +'Abstr. 6th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 1995 +_journal_volume ? +_journal_page_first 72 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.232 +_cell_length_b 13.232 +_cell_length_c 9.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1595.6 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er4 Er 8 j 0.0462 0.0462 0.2335 1 + Co3 Co 8 j 0.0948 0.0948 0.6004 1 + In5 In 8 j 0.6178 0.6178 0.0899 1 + Co2 Co 8 i 0.25 0.0273 0.0895 1 + In3 In 8 i 0.25 0.0831 0.4062 1 + Er3 Er 8 i 0.25 0.5276 0.733 1 + In4 In 8 i 0.25 0.6346 0.2655 1 + In1 In 8 h 0.403 0.597 0.5 1 + In2 In 8 g 0.3793 0.6207 0 1 + Er1 Er 2 c 0.25 0.25 0.1401 1 + Er2 Er 2 c 0.25 0.25 0.6688 1 + Co1 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type DRON-4.07 +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0296 + +# End of data set 1233938 + diff --git a/20240623_ErCoIn_nested/1234747.cif b/20240623_ErCoIn_nested/1234747.cif new file mode 100644 index 0000000..ff0fdb3 --- /dev/null +++ b/20240623_ErCoIn_nested/1234747.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1234747 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234747 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234747 +_database_code_PDF 04-022-0674 + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.08 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 6 c 0.1637 0.8363 0.258 1 + Er1 Er 6 c 0.4676 0.5324 0.016 1 + Er2 Er 6 c 0.8233 0.1767 0.222 1 + Er3 Er 2 b 0.333333 0.666667 0.398 1 + Co Co 2 b 0.333333 0.666667 0.796 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADI P' +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 55 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 110 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0434 +_pd_proc_ls_proof_wR_factor 0.0489 +_refine_ls_R_I_factor 0.0292 + +# End of data set 1234747 + diff --git a/20240623_ErCoIn_nested/1234749.cif b/20240623_ErCoIn_nested/1234749.cif new file mode 100644 index 0000000..05b4b2b --- /dev/null +++ b/20240623_ErCoIn_nested/1234749.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er-In # ErCo2.68In0.32 # 1234749 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234749 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234749 +_database_code_PDF 04-020-2183 + +# Entry summary + +_chemical_formula_structural 'Er Co~2.68~ In~0.32~' +_chemical_formula_sum 'Co2.68 Er In0.32' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 361.9 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.17 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Co1A Co 18 h 0.5002 0.4998 0.0829 0.893 +In1B In 18 h 0.5002 0.4998 0.0829 0.107 +Er1 Er 6 c 0 0 0.1414 1 +Co2A Co 6 c 0 0 0.3336 0.893 +In2B In 6 c 0 0 0.3336 0.107 +Co3A Co 3 b 0 0 0.5 0.893 +In3B In 3 b 0 0 0.5 0.107 +Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.46 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234749 + diff --git a/20240623_ErCoIn_nested/1634753.cif b/20240623_ErCoIn_nested/1634753.cif new file mode 100644 index 0000000..1b50a8c --- /dev/null +++ b/20240623_ErCoIn_nested/1634753.cif @@ -0,0 +1,133 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1634753 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1634753 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1634753 +_database_code_PDF 04-019-3728 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +; +Magnetic and transport properties of RCoIn~5~ (R= Pr, Nd) and RCoGa~5~ (R= Tb-Tm) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2006 +_journal_volume 307 +_journal_page_first 301 +_journal_page_last 307 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.1845 +_cell_length_b 4.1845 +_cell_length_c 6.7539 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 118.3 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.312 1 + In2 In 1 c 0.5 0.5 0 1 + Co1 Co 1 b 0 0 0.5 1 + Er1 Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 11.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1634753 + diff --git a/20240623_ErCoIn_nested/1710931.cif b/20240623_ErCoIn_nested/1710931.cif new file mode 100644 index 0000000..f060601 --- /dev/null +++ b/20240623_ErCoIn_nested/1710931.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1710931 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1710931 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1710931 +_database_code_PDF 04-012-3303 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +'Synthesis, Structure and Magnetism of ErCoIn~5~' +_journal_coden_ASTM MRSPDH +_journal_name_full 'Mater. Res. Soc. Symp. Proc.' +_journal_year 2005 +_journal_volume 848 +_journal_page_first 121 +_journal_page_last 126 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.54 +_cell_length_b 4.54 +_cell_length_c 7.397 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 152.5 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 4 i 0 0.5 0.30474 1 + In1 In 1 c 0.5 0.5 0 1 + Co Co 1 b 0 0 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.72 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 298(2) +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Nonius KAPPA' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 753 +_diffrn_reflns_theta_min 2.75 +_diffrn_reflns_theta_max 29.88 +_exptl_absorpt_coefficient_mu 34.670 +_exptl_absorpt_correction_type yes +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.0254 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1710931 + diff --git a/20240623_ErCoIn_nested/1803318.cif b/20240623_ErCoIn_nested/1803318.cif new file mode 100644 index 0000000..36dfbc6 --- /dev/null +++ b/20240623_ErCoIn_nested/1803318.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co2In3 # 1803318 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803318 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803318 +_database_code_PDF 04-008-5411 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~2~ In~3~' +_chemical_formula_sum 'Co2 Er14 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 +_chemical_formula_weight 2804.0 + +# Bibliographic data + +_publ_section_title +; +Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) +; +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1992 +_journal_volume 37 +_journal_page_first 178 +_journal_page_last 180 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.413 +_cell_length_b 9.413 +_cell_length_c 22.793 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2019.6 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 16 h 0.0625 0.0658 0.3955 1 + Er2 Er 8 g 0.25 0.0603 0.0314 1 + In1 In 8 g 0.25 0.0907 0.6445 1 + Co1 Co 8 g 0.25 0.5354 0.3114 1 + Er3 Er 8 g 0.25 0.5467 0.1955 1 + Er4 Er 8 g 0.25 0.5595 0.5155 1 + Er5 Er 8 f 0.5612 0.4388 0.25 1 + Er6 Er 4 d 0.25 0.25 0.2873 1 + Er7 Er 4 c 0.75 0.25 0.1457 1 + In2 In 4 c 0.75 0.25 0.5928 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803318 + diff --git a/20240623_ErCoIn_nested/1803512.cif b/20240623_ErCoIn_nested/1803512.cif new file mode 100644 index 0000000..62953a6 --- /dev/null +++ b/20240623_ErCoIn_nested/1803512.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1803512 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803512 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803512 +_database_code_PDF 04-008-5521 + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 280 +_journal_page_first 199 +_journal_page_last 203 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.253 +_cell_length_b 13.253 +_cell_length_c 9.078 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1594.5 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 j 0.0462 0.0462 0.2334 1 + Co1 Co 8 j 0.0948 0.0948 0.6003 1 + In1 In 8 j 0.618 0.618 0.0899 1 + Co2 Co 8 i 0.25 0.0272 0.0899 1 + In2 In 8 i 0.25 0.0824 0.406 1 + Er2 Er 8 i 0.25 0.5277 0.7324 1 + In3 In 8 i 0.25 0.6346 0.2659 1 + In4 In 8 h 0.4036 0.5964 0.5 1 + In5 In 8 g 0.3793 0.6207 0 1 + Er3 Er 2 c 0.25 0.25 0.1382 1 + Er4 Er 2 c 0.25 0.25 0.6696 1 + Co3 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803512 + diff --git a/20240623_ErCoIn_nested/1814810.cif b/20240623_ErCoIn_nested/1814810.cif new file mode 100644 index 0000000..1f0a542 --- /dev/null +++ b/20240623_ErCoIn_nested/1814810.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co3In3 # 1814810 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1814810 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1814810 +_database_code_PDF 04-013-9175 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~3~ In~3~' +_chemical_formula_sum 'Co2.89 Er13.83 In3.10' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 +_chemical_formula_weight 2862.9 + +# Bibliographic data + +_publ_section_title +'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' +_journal_coden_ASTM ZNBSEN +_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' +_journal_year 2006 +_journal_volume 61 +_journal_page_first 23 +_journal_page_last 28 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.41 +_cell_length_b 9.41 +_cell_length_c 22.742 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2013.8 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er7 Er 16 h 0.06284 0.06662 0.39495 1 +Er6 Er 8 g 0.25 0.06066 0.03266 1 +In2 In 8 g 0.25 0.0901 0.64526 1 +Co1 Co 8 g 0.25 0.5328 0.3122 0.91 +Er3 Er 8 g 0.25 0.54687 0.1953 1 +Er4 Er 8 g 0.25 0.56014 0.5156 1 +Er5 Er 8 f 0.56196 0.43804 0.25 1 +Er2 Er 4 d 0.25 0.25 0.28601 1 +Co2 Co 4 d 0.25 0.25 0.448 1 +Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) +In13B In 4 c 0.75 0.25 0.14542 0.17(2) +In13A In 4 c 0.75 0.25 0.59339 0.93(3) +Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 29132 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 36 +_exptl_absorpt_coefficient_mu 63.3 +_exptl_absorpt_correction_type numerical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 65 +_refine_ls_number_reflns 2450 +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt 0.135 + +# End of data set 1814810 + diff --git a/20240623_ErCoIn_nested/1818414.cif b/20240623_ErCoIn_nested/1818414.cif new file mode 100644 index 0000000..a4ff59d --- /dev/null +++ b/20240623_ErCoIn_nested/1818414.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Co-Er-In # Er6Co2.19In0.81 # 1818414 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1818414 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1818414 +_database_code_PDF 04-015-3197 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~2.19~ In~0.81~' +_chemical_formula_sum 'Co2.18 Er6 In0.82' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~2~Ga,oI36,71 +_chemical_formula_weight 1225.6 + +# Bibliographic data + +_publ_section_title +'Syntheses and Structure of Er~6~Co~2.19(1)~In~0.81(1)~' +_journal_coden_ASTM MOCMB7 +_journal_name_full 'Monatsh. Chem.' +_journal_year 2007 +_journal_volume 138 +_journal_page_first 101 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.343 +_cell_length_b 9.364 +_cell_length_c 9.854 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 862.1 +_cell_formula_units_Z 4 +_space_group_IT_number 71 +_space_group_name_H-M_alt 'I m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, 1/2+z' + 10 '1/2-x, 1/2-y, 1/2-z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, 1/2+z' + 14 '1/2+x, 1/2-y, 1/2-z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er1 Er 8 n 0.28517 0.18704 0 1 +Er2 Er 8 m 0.30039 0 0.3154 1 +Er3 Er 8 l 0 0.20469 0.2292 1 +Co1 Co 4 j 0.5 0 0.1132 1 +Co3 Co 4 g 0 0.3738 0 1 +In2 In 2 c 0.5 0.5 0 1 +In13A In 2 a 0 0 0 0.64(1) +Co13B Co 2 a 0 0 0 0.36(1) + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used 25 +_diffrn_ambient_temperature 295 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 6494 +_diffrn_reflns_theta_min 3 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 64.0 +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 35 +_refine_ls_number_reflns 892 +_refine_ls_R_factor_gt 0.0250 +_refine_ls_wR_factor_gt 0.0540 + +# End of data set 1818414 + diff --git a/tests/data/system/20240612_ternary_only/1840445.cif b/20240623_ErCoIn_nested/1840445.cif similarity index 100% rename from tests/data/system/20240612_ternary_only/1840445.cif rename to 20240623_ErCoIn_nested/1840445.cif diff --git a/20240623_ErCoIn_nested/1920543.cif b/20240623_ErCoIn_nested/1920543.cif new file mode 100644 index 0000000..71ecf61 --- /dev/null +++ b/20240623_ErCoIn_nested/1920543.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er2CoIn8 # 1920543 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1920543 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1920543 +_database_code_PDF 04-022-6747 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co In~8~' +_chemical_formula_sum 'Co Er2 In8' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~2~CoGa~8~,tP11,123 +_chemical_formula_weight 1312.0 + +# Bibliographic data + +_publ_section_title +; +Crystalline structures of compounds RCoIn~5~ (R= Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R~2~CoIn~8~ (R= Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1989 +_journal_volume ? +_journal_issue 1 +_journal_page_first 213 +_journal_page_last 215 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.56 +_cell_length_b 4.56 +_cell_length_c 11.958 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 248.6 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.1189 1 + In2 In 2 h 0.5 0.5 0.2933 1 + Er1 Er 2 g 0 0 0.3093 1 + In3 In 2 e 0 0.5 0.5 1 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.76 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1920543 + diff --git a/20240623_ErCoIn_nested/1925389.cif b/20240623_ErCoIn_nested/1925389.cif new file mode 100644 index 0000000..8787f65 --- /dev/null +++ b/20240623_ErCoIn_nested/1925389.cif @@ -0,0 +1,213 @@ +############################################################################## +# # +# Co-Er-In # ErCo4In # 1925389 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1925389 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1925389 +_database_code_PDF 04-022-6842 + +# Entry summary + +_chemical_formula_structural 'Er Co~4~ In' +_chemical_formula_sum 'Co4 Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~4~Sn,cF24,216 +_chemical_formula_weight 517.8 + +# Bibliographic data + +_publ_section_title +; +New ternary compounds with indium, rare-earth and 3d metals with MgCu~4~Sn and ZrNiAl type structure +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 1988 +_journal_volume 29 +_journal_page_first 32 +_journal_page_last 34 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.049 +_cell_length_b 7.049 +_cell_length_c 7.049 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 4 +_space_group_IT_number 216 +_space_group_name_H-M_alt 'F -4 3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, z' + 3 '-x, -z, y' + 4 '-x, y, -z' + 5 '-x, z, -y' + 6 '-y, -x, z' + 7 '-y, -z, x' + 8 '-y, x, -z' + 9 '-y, z, -x' + 10 '-z, -x, y' + 11 '-z, -y, x' + 12 '-z, x, -y' + 13 '-z, y, -x' + 14 'x, -y, -z' + 15 'x, -z, -y' + 16 'x, z, y' + 17 'y, -x, -z' + 18 'y, -z, -x' + 19 'y, x, z' + 20 'y, z, x' + 21 'z, -x, -y' + 22 'z, -y, -x' + 23 'z, x, y' + 24 'z, y, x' + 25 'x, 1/2+y, 1/2+z' + 26 '-x, 1/2-y, 1/2+z' + 27 '-x, 1/2-z, 1/2+y' + 28 '-x, 1/2+y, 1/2-z' + 29 '-x, 1/2+z, 1/2-y' + 30 '-y, 1/2-x, 1/2+z' + 31 '-y, 1/2-z, 1/2+x' + 32 '-y, 1/2+x, 1/2-z' + 33 '-y, 1/2+z, 1/2-x' + 34 '-z, 1/2-x, 1/2+y' + 35 '-z, 1/2-y, 1/2+x' + 36 '-z, 1/2+x, 1/2-y' + 37 '-z, 1/2+y, 1/2-x' + 38 'x, 1/2-y, 1/2-z' + 39 'x, 1/2-z, 1/2-y' + 40 'x, 1/2+z, 1/2+y' + 41 'y, 1/2-x, 1/2-z' + 42 'y, 1/2-z, 1/2-x' + 43 'y, 1/2+x, 1/2+z' + 44 'y, 1/2+z, 1/2+x' + 45 'z, 1/2-x, 1/2-y' + 46 'z, 1/2-y, 1/2-x' + 47 'z, 1/2+x, 1/2+y' + 48 'z, 1/2+y, 1/2+x' + 49 '1/2+x, y, 1/2+z' + 50 '1/2-x, -y, 1/2+z' + 51 '1/2-x, -z, 1/2+y' + 52 '1/2-x, y, 1/2-z' + 53 '1/2-x, z, 1/2-y' + 54 '1/2-y, -x, 1/2+z' + 55 '1/2-y, -z, 1/2+x' + 56 '1/2-y, x, 1/2-z' + 57 '1/2-y, z, 1/2-x' + 58 '1/2-z, -x, 1/2+y' + 59 '1/2-z, -y, 1/2+x' + 60 '1/2-z, x, 1/2-y' + 61 '1/2-z, y, 1/2-x' + 62 '1/2+x, -y, 1/2-z' + 63 '1/2+x, -z, 1/2-y' + 64 '1/2+x, z, 1/2+y' + 65 '1/2+y, -x, 1/2-z' + 66 '1/2+y, -z, 1/2-x' + 67 '1/2+y, x, 1/2+z' + 68 '1/2+y, z, 1/2+x' + 69 '1/2+z, -x, 1/2-y' + 70 '1/2+z, -y, 1/2-x' + 71 '1/2+z, x, 1/2+y' + 72 '1/2+z, y, 1/2+x' + 73 '1/2+x, 1/2+y, z' + 74 '1/2-x, 1/2-y, z' + 75 '1/2-x, 1/2-z, y' + 76 '1/2-x, 1/2+y, -z' + 77 '1/2-x, 1/2+z, -y' + 78 '1/2-y, 1/2-x, z' + 79 '1/2-y, 1/2-z, x' + 80 '1/2-y, 1/2+x, -z' + 81 '1/2-y, 1/2+z, -x' + 82 '1/2-z, 1/2-x, y' + 83 '1/2-z, 1/2-y, x' + 84 '1/2-z, 1/2+x, -y' + 85 '1/2-z, 1/2+y, -x' + 86 '1/2+x, 1/2-y, -z' + 87 '1/2+x, 1/2-z, -y' + 88 '1/2+x, 1/2+z, y' + 89 '1/2+y, 1/2-x, -z' + 90 '1/2+y, 1/2-z, -x' + 91 '1/2+y, 1/2+x, z' + 92 '1/2+y, 1/2+z, x' + 93 '1/2+z, 1/2-x, -y' + 94 '1/2+z, 1/2-y, -x' + 95 '1/2+z, 1/2+x, y' + 96 '1/2+z, 1/2+y, x' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 e 0.625 0.625 0.625 1 + In1 In 4 c 0.25 0.25 0.25 1 + Er1 Er 4 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1925389 + diff --git a/tests/data/system/20240611_ternary_binary_combined/1956508.cif b/20240623_ErCoIn_nested/1956508.cif similarity index 100% rename from tests/data/system/20240611_ternary_binary_combined/1956508.cif rename to 20240623_ErCoIn_nested/1956508.cif diff --git a/20240623_ErCoIn_nested/Co-In/1152569.cif b/20240623_ErCoIn_nested/Co-In/1152569.cif new file mode 100644 index 0000000..f61179c --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/1152569.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 1152569 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152569 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152569 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2995 +_cell_length_b 9.4049 +_cell_length_c 17.858 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 890.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.49686 1 + In1 In 16 f 0.125 0.46466 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.61 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 1765 +_diffrn_reflns_theta_min 4.56 +_diffrn_reflns_theta_max 33.69 +_exptl_absorpt_coefficient_mu 27.4 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 17 +_refine_ls_number_reflns 300 +_refine_ls_R_factor_gt 0.0226 +_refine_ls_wR_factor_gt 0.0555 + +# End of data set 1152569 + diff --git a/20240623_ErCoIn_nested/Co-In/1300872.cif b/20240623_ErCoIn_nested/Co-In/1300872.cif new file mode 100644 index 0000000..9f92ece --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/1300872.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/20240623_ErCoIn_nested/Co-In/1410412.cif b/20240623_ErCoIn_nested/Co-In/1410412.cif new file mode 100644 index 0000000..3a7658a --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/1410412.cif @@ -0,0 +1,132 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1410412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1410412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1410412 +_database_code_PDF 04-010-4722 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2002 +_journal_volume 165 +_journal_page_first 100 +_journal_page_last 110 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8343 +_cell_length_b 6.8343 +_cell_length_c 7.0922 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.3 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.3454 0.3454 0.2551 1 + Co Co 4 f 0.15 0.15 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Siemens SMART' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3109 +_diffrn_reflns_theta_min 4.15 +_diffrn_reflns_theta_max 31.5 +_exptl_absorpt_coefficient_mu 25.237 +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters ? +_refine_ls_number_reflns 275 +_refine_ls_R_factor_gt 0.0287 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1410412 + diff --git a/20240623_ErCoIn_nested/Co-In/1538436.cif b/20240623_ErCoIn_nested/Co-In/1538436.cif new file mode 100644 index 0000000..5727361 --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/1538436.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1538436 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1538436 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1538436 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type RuIn~3~,tP16,118 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds +; +_journal_coden_ASTM MATEG9 +_journal_name_full Materials +_journal_year 2020 +_journal_volume 13 +_journal_page_first 1 +_journal_page_last 22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.817 +_cell_length_b 6.817 +_cell_length_c 7.088 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 329.4 +_cell_formula_units_Z 4 +_space_group_IT_number 118 +_space_group_name_H-M_alt 'P -4 n 2' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2+z' + 3 '-x, -y, z' + 4 '1/2-y, 1/2-x, 1/2-z' + 5 '-y, x, -z' + 6 '1/2+x, 1/2-y, 1/2+z' + 7 '1/2+y, 1/2+x, 1/2-z' + 8 'y, -x, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 i 0.343 0.149 0.509 1 + Co1 Co 4 f 0.15 0.35 0.25 1 + In2 In 4 e 0 0 0.237 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1538436 + diff --git a/20240623_ErCoIn_nested/Co-In/261629.cif b/20240623_ErCoIn_nested/Co-In/261629.cif new file mode 100644 index 0000000..aaa00c6 --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/261629.cif @@ -0,0 +1,145 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 261629 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_261629 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 261629 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823(4) + +# Bibliographic data + +_publ_section_title 'Das Zweistoffsystem Kobalt-Indium' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1970 +_journal_volume 61 +_journal_page_first 342 +_journal_page_last 343 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.393 +_cell_length_b 9.218 +_cell_length_c 17.845 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 887.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 g 0.125 0.125 0.0415 1 + In1 In 16 g 0.125 0.125 0.49819 1 + Co2 Co 16 f 0.125 0.4586 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.64 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 261629 + diff --git a/20240623_ErCoIn_nested/Co-In/450249.cif b/20240623_ErCoIn_nested/Co-In/450249.cif new file mode 100644 index 0000000..c705fd0 --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/450249.cif @@ -0,0 +1,169 @@ +############################################################################## +# # +# Co-In # CoIn3 # 450249 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450249 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450249 +_database_code_PDF 04-002-9758 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 79 +_journal_page_first P1 +_journal_page_last P9 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.832 +_cell_length_b 6.832 +_cell_length_c 7.098 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.31 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 j 0.347 0.347 0.25 1 + Co1 Co 4 f 0.147 0.147 0 1 + In2 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 11 + 1 1 0 4.835 2 + 1 1 1 3.991 8 + 0 0 2 3.548 5 + 0 2 0 3.418 0.5 + 1 2 0 3.055 46 + 1 1 2 2.86 60 + 1 2 1 2.807 0.5 + 0 2 2 2.46 55 + 2 2 0 2.415 26 + 1 2 2 2.316 100 + 2 2 1 2.287 7 + 0 1 3 2.238 0.5 + 0 3 1 2.168 20 + 1 3 0 2.161 79 + 1 1 3 2.124 5 + 2 2 2 1.997 13 + 2 3 0 1.894 0.5 + 1 3 2 1.843 0.5 + 2 3 1 1.83 0.5 + 0 0 4 1.775 34 + 0 4 0 1.708 5 + 2 2 3 1.691 5 + 2 3 2 1.672 12 + 1 4 0 1.657 13 + 3 3 0 1.611 11 + 0 4 2 1.539 48 + 1 2 4 1.534 33 + 2 4 0 1.528 29 + 1 4 2 1.501 27 + 3 3 2 1.467 37 + +# End of data set 450249 + diff --git a/20240623_ErCoIn_nested/Co-In/451606.cif b/20240623_ErCoIn_nested/Co-In/451606.cif new file mode 100644 index 0000000..fe04c5c --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/451606.cif @@ -0,0 +1,128 @@ +############################################################################## +# # +# Co-In # CoIn3 # 451606 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451606 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451606 +_database_code_PDF 04-003-0994 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type U~3~Si~2~,tP10,127 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of stoichiometric CoIn~3~' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2926 +_journal_page_last 2929 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.83 +_cell_length_b 6.83 +_cell_length_c 3.547 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 165.46 +_cell_formula_units_Z 2 +_space_group_IT_number 127 +_space_group_name_H-M_alt 'P 4/m b m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, -z' + 3 '1/2-x, 1/2+y, z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2-x, -z' + 7 '1/2-y, 1/2-x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 '1/2+x, 1/2-y, -z' + 11 '1/2+x, 1/2-y, z' + 12 'x, y, -z' + 13 '1/2+y, 1/2+x, -z' + 14 '1/2+y, 1/2+x, z' + 15 'y, -x, -z' + 16 'y, -x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(1) In 4 h 0.1542 0.6542 0.5 1 + Co Co 4 g 0.6499 0.1499 0 0.5 + In(2) In 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 194 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.062 +_refine_ls_wR_factor_gt ? + +# End of data set 451606 + diff --git a/20240623_ErCoIn_nested/Co-In/451623.cif b/20240623_ErCoIn_nested/Co-In/451623.cif new file mode 100644 index 0000000..25aa5ae --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/451623.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/20240623_ErCoIn_nested/Co-In/457677.cif b/20240623_ErCoIn_nested/Co-In/457677.cif new file mode 100644 index 0000000..c107844 --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/457677.cif @@ -0,0 +1,165 @@ +############################################################################## +# # +# Co-In # CoIn3 # 457677 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457677 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457677 +_database_code_PDF 04-003-6343 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Crystal structure of the ordered phase CoIn~3~' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1977 +_journal_volume 22 +_journal_page_first 107 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.829 +_cell_length_b 6.829 +_cell_length_c 7.094 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.83 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(i) In 8 j 0.3458 0.3458 0.25 1 + Co(f) Co 4 f 0.15 0.15 0 1 + In(e) In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used 32 +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Fe Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 10 + 1 1 1 3.992 8 + 1 2 0 3.054 40 + 1 1 2 2.859 58 + 0 2 2 2.46 44 + 2 2 0 2.415 13 + 1 2 2 2.315 100 + 2 2 1 2.286 2 + 0 1 3 2.234 2 + 0 3 1 2.168 59 + 1 3 0 2.16 ? + 2 2 2 1.996 5 + 0 0 4 1.773 16 + 0 4 0 1.707 2 + 2 2 3 1.689 2 + 2 3 2 1.671 3 + 1 4 0 1.656 3 + 1 4 1 1.613 5 + 0 4 2 1.538 33 + 1 2 4 1.534 ? + 1 4 2 1.501 11 + 2 4 1 1.493 ? + 3 3 2 1.466 16 + 2 2 4 1.429 4 + 1 3 4 1.371 26 + 3 4 0 1.366 ? + 1 1 5 1.361 ? + +# End of data set 457677 + diff --git a/20240623_ErCoIn_nested/Co-In/lt/1152570.cif b/20240623_ErCoIn_nested/Co-In/lt/1152570.cif new file mode 100644 index 0000000..eb5e07d --- /dev/null +++ b/20240623_ErCoIn_nested/Co-In/lt/1152570.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-In # CoIn2 lt # 1152570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CoIn~2~,mS24,15 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.337 +_cell_length_b 5.2691 +_cell_length_c 10.0074 +_cell_angle_alpha 90 +_cell_angle_beta 117.803 +_cell_angle_gamma 90 +_cell_volume 435.5 +_cell_formula_units_Z 8 +_space_group_IT_number 15 +_space_group_name_H-M_alt 'C 1 2/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, y, 1/2-z' + 4 'x, -y, 1/2+z' + 5 '1/2+x, 1/2+y, z' + 6 '1/2-x, 1/2-y, -z' + 7 '1/2-x, 1/2+y, 1/2-z' + 8 '1/2+x, 1/2-y, 1/2+z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 f 0.08489 0.1331 0.42616 1 + Co Co 8 f 0.13525 0.36633 0.00649 1 + In1 In 8 f 0.34198 0.11943 0.25431 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.80 +_cell_measurement_temperature 90 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 90 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 7500 +_diffrn_reflns_theta_min 4.59 +_diffrn_reflns_theta_max 33.34 +_exptl_absorpt_coefficient_mu 28.1 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'charge flipping, Fourier synthesis' +_refine_ls_number_parameters 30 +_refine_ls_number_reflns 738 +_refine_ls_R_factor_gt 0.0162 +_refine_ls_wR_factor_gt 0.0362 + +# End of data set 1152570 + diff --git a/20240623_ErCoIn_nested/Er-Co/1007785.cif b/20240623_ErCoIn_nested/Er-Co/1007785.cif new file mode 100644 index 0000000..9f240ef --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1007785.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1007785 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1007785 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1007785 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Representatives of the Th~2~Ni~17~ and Th~2~Zn~17~ structure types in the (Y,Tb-Lu)-Co-Ga systems +; +_journal_coden_ASTM ICCIC8 +_journal_name_full +'Abstr. 8th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2002 +_journal_volume ? +_journal_page_first 78 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.319 +_cell_length_b 8.319 +_cell_length_c 8.136 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1007785 + diff --git a/20240623_ErCoIn_nested/Er-Co/1014403.cif b/20240623_ErCoIn_nested/Er-Co/1014403.cif new file mode 100644 index 0000000..a844112 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1014403.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1014403 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1014403 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1014403 +_database_code_PDF 04-013-0066 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Co magnetism and the order of the magnetic transition in Er~1-x~Gd~x~Co~2~ Laves phases +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2006 +_journal_volume 99 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1014403 + diff --git a/20240623_ErCoIn_nested/Er-Co/1023040.cif b/20240623_ErCoIn_nested/Er-Co/1023040.cif new file mode 100644 index 0000000..c0d6d25 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1023040.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1023040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1023040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1023040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Effect of transition element substitution on the amorphization temperature in the ErCo~2~ C15 Laves compound +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1994 +_journal_volume 209 +_journal_page_first L5 +_journal_page_last L8 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1023040 + diff --git a/20240610_CN_12_14/528296_CN12_not_easy.cif b/20240623_ErCoIn_nested/Er-Co/1122706.cif similarity index 70% rename from 20240610_CN_12_14/528296_CN12_not_easy.cif rename to 20240623_ErCoIn_nested/Er-Co/1122706.cif index 6987ddb..9ba1080 100644 --- a/20240610_CN_12_14/528296_CN12_not_easy.cif +++ b/20240623_ErCoIn_nested/Er-Co/1122706.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Fe-Gd # GdFe3 # 528296 # +# Co-Er # ErCo3 # 1122706 # # # ############################################################################## # # @@ -18,34 +18,36 @@ # # ############################################################################## -data_528296 -_audit_creation_date 2024-06-10 +data_1122706 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 528296 -_database_code_PDF 04-004-3477 +#_database_code_PCD 1122706 +_database_code_PDF 04-013-0698 # Entry summary -_chemical_formula_structural 'Gd Fe~3~' -_chemical_formula_sum 'Fe3 Gd' +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' _chemical_name_mineral ? _chemical_compound_source ? _chemical_name_structure_type PuNi~3~,hR36,166 -_chemical_formula_weight 324.8 +_chemical_formula_weight 344.1 # Bibliographic data _publ_section_title -'The structures of YNi~3~, YCo~3~, ThFe~3~ and GdFe~3~' -_journal_coden_ASTM ACCRA9 -_journal_name_full 'Acta Crystallogr.' -_journal_year 1965 -_journal_volume 19 -_journal_page_first 1019 -_journal_page_last 1024 +; +Directional metal-hydrogen bonding in interstitial hydrides. III. Structural study of ErCo~3~D~x~ (0 <= x <= 4.3) +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2006 +_journal_volume 179 +_journal_page_first 1041 +_journal_page_last 1052 _journal_language English loop_ _publ_author_name @@ -56,13 +58,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 5.148 -_cell_length_b 5.148 -_cell_length_c 24.62 +_cell_length_a 4.9781 +_cell_length_b 4.9781 +_cell_length_c 24.2459 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 565.06 +_cell_volume 520.4 _cell_formula_units_Z 9 _space_group_IT_number 166 _space_group_name_H-M_alt 'R -3 m h' @@ -107,8 +109,8 @@ loop_ 36 '1/3+y, 2/3+x, 2/3-z' loop_ _atom_type_symbol - Fe - Gd + Co + Er loop_ _atom_site_label _atom_site_type_symbol @@ -118,34 +120,34 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Fe3 Fe 18 h 0.487 0.513 0.082 1 - Gd2 Gd 6 c 0 0 0.142 1 - Fe2 Fe 6 c 0 0 0.334 1 - Fe1 Fe 3 b 0 0 0.5 1 - Gd1 Gd 3 a 0 0 0 1 + Co3 Co 18 h 0.503 0.497 0.08106 1 + Er2 Er 6 c 0 0 0.14016 1 + Co2 Co 6 c 0 0 0.3334 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.59 +_exptl_crystal_density_diffrn 9.88 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Mo Ka' -_cell_measurement_reflns_used 58 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device 'automatic diffractometer' _diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_type 'X-rays, Co Ka' _diffrn_reflns_number ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _computing_structure_solution 'starting values from the literature' _refine_ls_number_parameters ? -_refine_ls_number_reflns 58 -_refine_ls_R_factor_gt 0.104 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor ? -_pd_proc_ls_proof_wR_factor ? -_refine_ls_R_I_factor ? +_pd_proc_ls_proof_R_factor 0.027 +_pd_proc_ls_proof_wR_factor 0.035 +_refine_ls_R_I_factor 0.049 -# End of data set 528296 +# End of data set 1122706 diff --git a/20240623_ErCoIn_nested/Er-Co/1142399.cif b/20240623_ErCoIn_nested/Er-Co/1142399.cif new file mode 100644 index 0000000..56df5bd --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1142399.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142399 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142399 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142399 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1561 +_cell_length_b 7.1561 +_cell_length_c 7.1561 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0251 +_pd_proc_ls_proof_wR_factor 0.0319 +_refine_ls_R_I_factor ? + +# End of data set 1142399 + diff --git a/20240623_ErCoIn_nested/Er-Co/1142400.cif b/20240623_ErCoIn_nested/Er-Co/1142400.cif new file mode 100644 index 0000000..baa9f31 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1142400.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142400 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142400 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142400 +_database_code_PDF 04-021-0182 + +# Entry summary + +_chemical_formula_structural 'Er~0.97~ Co~2~' +_chemical_formula_sum 'Co2 Er0.95' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 280.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1473 +_cell_length_b 7.1473 +_cell_length_c 7.1473 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 0.951 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0148 +_pd_proc_ls_proof_wR_factor 0.0193 +_refine_ls_R_I_factor ? + +# End of data set 1142400 + diff --git a/20240623_ErCoIn_nested/Er-Co/1144392.cif b/20240623_ErCoIn_nested/Er-Co/1144392.cif new file mode 100644 index 0000000..1382ecd --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1144392.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1144392 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1144392 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1144392 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +X-ray magnetic circular dichroism study of the decoupling of the magnetic ordering of the Er and Co sublattices in Er~1-x~Y~x~Co~2~ systems +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 11 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1144392 + diff --git a/20240623_ErCoIn_nested/Er-Co/1147836.cif b/20240623_ErCoIn_nested/Er-Co/1147836.cif new file mode 100644 index 0000000..046d7a7 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1147836.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 1147836 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1147836 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1147836 +_database_code_PDF 04-025-2813 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.72~' +_chemical_formula_sum 'Co4.72 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1281.7 + +# Bibliographic data + +_publ_section_title +; +Tb~3~Pd~2~, Er~3~Pd~2~ and Er~6~Co~5-x~: Structural variations and bonding in rare-earth-richer binary intermetallics +; +_journal_coden_ASTM ACSCGG +_journal_name_full 'Acta Crystallogr. C' +_journal_year 2018 +_journal_volume 74 +_journal_page_first 991 +_journal_page_last 996 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.3625 +_cell_length_b 11.3625 +_cell_length_c 3.974 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.3 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 6 h 0.15906 0.4416 0.25 1 + Er2 Er 6 h 0.24691 0.22593 0.25 1 + Er1 Er 6 h 0.51457 0.13454 0.25 1 + Co3 Co 2 c 0.333333 0.666667 0.25 1 + Co5 Co 2 b 0 0 0 0.72 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.58 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used 8766 +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 8766 +_diffrn_reflns_theta_min 2.07 +_diffrn_reflns_theta_max 29.61 +_exptl_absorpt_coefficient_mu 64.433 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 434 +_refine_ls_R_factor_gt 0.0355 +_refine_ls_wR_factor_gt 0.0813 + +# End of data set 1147836 + diff --git a/20240623_ErCoIn_nested/Er-Co/1216492.cif b/20240623_ErCoIn_nested/Er-Co/1216492.cif new file mode 100644 index 0000000..64c5c32 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1216492.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1216492 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216492 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216492 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.322 +_cell_length_b 8.322 +_cell_length_c 8.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.3 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216492 + diff --git a/20240623_ErCoIn_nested/Er-Co/1216494.cif b/20240623_ErCoIn_nested/Er-Co/1216494.cif new file mode 100644 index 0000000..11b992f --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1216494.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1216494 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216494 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216494 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216494 + diff --git a/20240623_ErCoIn_nested/Er-Co/1228559.cif b/20240623_ErCoIn_nested/Er-Co/1228559.cif new file mode 100644 index 0000000..6277bc7 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1228559.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1228559 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1228559 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1228559 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Low-temperature transport and crystallographic studies of Er(Co~1-x~Si~x~)~2~ and Er(Co~1-x~Ge~x~)~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2002 +_journal_volume 345 +_journal_page_first 54 +_journal_page_last 58 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.153 +_cell_length_b 7.153 +_cell_length_c 7.153 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1228559 + diff --git a/20240623_ErCoIn_nested/Er-Co/1234748.cif b/20240623_ErCoIn_nested/Er-Co/1234748.cif new file mode 100644 index 0000000..a882038 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1234748.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1234748 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234748 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234748 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.99 +_cell_length_b 4.99 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 523.6 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234748 + diff --git a/20240623_ErCoIn_nested/Er-Co/1241939.cif b/20240623_ErCoIn_nested/Er-Co/1241939.cif new file mode 100644 index 0000000..a1947e4 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1241939.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1241939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1241939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1241939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydrogen sorption properties of some RM~2-x~M~x~' and RM~2-x~Al~x~ (R= Y, Gd, Tb, Er, Ho; M= Mn, Fe, Co, Ni) Laves phase ternary compounds +; +_journal_coden_ASTM CCACAA +_journal_name_full 'Croat. Chem. Acta' +_journal_year 2009 +_journal_volume 82 +_journal_page_first 469 +_journal_page_last 476 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1241939 + diff --git a/20240623_ErCoIn_nested/Er-Co/1350124.cif b/20240623_ErCoIn_nested/Er-Co/1350124.cif new file mode 100644 index 0000000..2e5d663 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1350124.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co1.97 Er0.99' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.159 +_cell_length_b 7.159 +_cell_length_c 7.159 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.9 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.986 + Er Er 8 b 0.375 0.375 0.375 0.986 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350124 + diff --git a/20240623_ErCoIn_nested/Er-Co/1350125.cif b/20240623_ErCoIn_nested/Er-Co/1350125.cif new file mode 100644 index 0000000..93babe3 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1350125.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350125 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350125 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350125 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.96~ Co~2~' +_chemical_formula_sum 'Co1.97 Er0.96' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 278.4 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.987 + Er Er 8 b 0.375 0.375 0.375 0.957 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350125 + diff --git a/20240623_ErCoIn_nested/Er-Co/1350126.cif b/20240623_ErCoIn_nested/Er-Co/1350126.cif new file mode 100644 index 0000000..bd907c9 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1350126.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350126 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350126 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350126 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.94~ Co~2~' +_chemical_formula_sum 'Co1.98 Er0.94' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 275.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.988 + Er Er 8 b 0.375 0.375 0.375 0.936 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.98 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350126 + diff --git a/20240623_ErCoIn_nested/Er-Co/1350127.cif b/20240623_ErCoIn_nested/Er-Co/1350127.cif new file mode 100644 index 0000000..c0fa4bb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1350127.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350127 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350127 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350127 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.92~ Co~2~' +_chemical_formula_sum 'Co1.99 Er0.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 271.7 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.993 + Er Er 8 b 0.375 0.375 0.375 0.904 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350127 + diff --git a/20240623_ErCoIn_nested/Er-Co/1350128.cif b/20240623_ErCoIn_nested/Er-Co/1350128.cif new file mode 100644 index 0000000..8c85345 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1350128.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350128 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350128 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350128 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~2~' +_chemical_formula_sum 'Co1.73 Er0.83' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 260.0 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.865 + Er Er 8 b 0.375 0.375 0.375 0.832 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.45 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350128 + diff --git a/20240623_ErCoIn_nested/Er-Co/1421162.cif b/20240623_ErCoIn_nested/Er-Co/1421162.cif new file mode 100644 index 0000000..66de110 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1421162.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 1421162 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1421162 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1421162 +_database_code_PDF 04-013-4430 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1636 + +# Bibliographic data + +_publ_section_title +'Single Crystal Structure Investigation of Some Phases in Er-Co-Si System' +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2006 +_journal_volume 47 +_journal_page_first 41 +_journal_page_last 46 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 35.91 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.2 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5006 0.4994 0.1096 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.0519 1 + Er2 Er 6 c 0 0 0.1486 1 + Co3 Co 6 c 0 0 0.2782 1 + Co4 Co 6 c 0 0 0.3882 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 4.77 +_diffrn_reflns_theta_max 25.12 +_exptl_absorpt_coefficient_mu 54.261 +_exptl_absorpt_correction_type 'analytical and empirical' +_computing_structure_solution 'direct methods' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 203 +_refine_ls_R_factor_gt 0.0483 +_refine_ls_wR_factor_gt 0.1219 + +# End of data set 1421162 + diff --git a/20240623_ErCoIn_nested/Er-Co/1531509.cif b/20240623_ErCoIn_nested/Er-Co/1531509.cif new file mode 100644 index 0000000..6be37c6 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1531509.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1531509 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1531509 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1531509 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetoelastic anomalies of an Er~2~Co~17~ single crystal in high magnetic fields +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2011 +_journal_volume 83 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.121 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1531509 + diff --git a/20240623_ErCoIn_nested/Er-Co/1604832.cif b/20240623_ErCoIn_nested/Er-Co/1604832.cif new file mode 100644 index 0000000..f7f21de --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1604832.cif @@ -0,0 +1,141 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1604832 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1604832 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1604832 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'High-field moment reorientation in Er~2~Co~17~' +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.314 +_cell_length_b 8.314 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1604832 + diff --git a/20240623_ErCoIn_nested/Er-Co/1607496.cif b/20240623_ErCoIn_nested/Er-Co/1607496.cif new file mode 100644 index 0000000..5333aec --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1607496.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1607496 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1607496 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1607496 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Structure, magnetic and magnetothermal properties of the non-stoichiometric ErCo~2~Mn~x~ alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2016 +_journal_volume 680 +_journal_page_first 359 +_journal_page_last 365 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.16 +_cell_length_b 7.16 +_cell_length_c 7.16 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1607496 + diff --git a/20240623_ErCoIn_nested/Er-Co/1611498.cif b/20240623_ErCoIn_nested/Er-Co/1611498.cif new file mode 100644 index 0000000..a833b9d --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1611498.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1611498 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1611498 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1611498 +_database_code_PDF 04-008-0954 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Changeover in the order of the magnetic phase transition in the intermetallic compounds (Er~1-x~Tb~x~)Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 279 +_journal_page_first 117 +_journal_page_last 122 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.161 +_cell_length_b 7.161 +_cell_length_c 7.161 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1611498 + diff --git a/20240623_ErCoIn_nested/Er-Co/1644632.cif b/20240623_ErCoIn_nested/Er-Co/1644632.cif new file mode 100644 index 0000000..5f11656 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1644632.cif @@ -0,0 +1,309 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644632 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1115 +_cell_length_b 7.1115 +_cell_length_c 7.1115 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 359.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.53 +_cell_measurement_temperature 290 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0472 +_pd_proc_ls_proof_wR_factor 0.0521 +_refine_ls_R_I_factor ? + +# End of data set 1644632 + diff --git a/20240623_ErCoIn_nested/Er-Co/1644633.cif b/20240623_ErCoIn_nested/Er-Co/1644633.cif new file mode 100644 index 0000000..e1b00c9 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1644633.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644633 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644633 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644633 +_database_code_PDF 04-022-4080 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0713 +_cell_length_b 7.0713 +_cell_length_c 7.0713 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 353.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.71 +_cell_measurement_temperature 290 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0538 +_pd_proc_ls_proof_wR_factor 0.0603 +_refine_ls_R_I_factor ? + +# End of data set 1644633 + diff --git a/20240623_ErCoIn_nested/Er-Co/1644634.cif b/20240623_ErCoIn_nested/Er-Co/1644634.cif new file mode 100644 index 0000000..c2133cb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1644634.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644634 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644634 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644634 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0492 +_cell_length_b 7.0492 +_cell_length_c 7.0492 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.81 +_cell_measurement_temperature 290 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0573 +_pd_proc_ls_proof_wR_factor 0.0628 +_refine_ls_R_I_factor ? + +# End of data set 1644634 + diff --git a/20240623_ErCoIn_nested/Er-Co/1727244.cif b/20240623_ErCoIn_nested/Er-Co/1727244.cif new file mode 100644 index 0000000..a9c6050 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1727244.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1727244 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1727244 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1727244 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Co magnetism and related phenomena in the Er(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1998 +_journal_volume 182 +_journal_page_first 143 +_journal_page_last 151 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1727244 + diff --git a/20240623_ErCoIn_nested/Er-Co/1729124.cif b/20240623_ErCoIn_nested/Er-Co/1729124.cif new file mode 100644 index 0000000..04a4522 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1729124.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1729124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1729124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1729124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Temperature-induced itinerant-electron metamagnetism in intermetallic compounds RCo~3~ +; +_journal_coden_ASTM VMUFAO +_journal_name_full 'Vestn. Mosk. Univ., Ser. 3' +_journal_year 2011 +_journal_volume ? +_journal_issue 6 +_journal_page_first 19 +_journal_page_last 26 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.98 +_cell_length_b 4.98 +_cell_length_c 24.263 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.87 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1729124 + diff --git a/20240623_ErCoIn_nested/Er-Co/1802965.cif b/20240623_ErCoIn_nested/Er-Co/1802965.cif new file mode 100644 index 0000000..4ea1028 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1802965.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1802965 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1802965 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1802965 +_database_code_PDF 04-008-5221 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetism and related phenomena in RE(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1997 +_journal_volume 262/263 +_journal_page_first 141 +_journal_page_last 146 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1802965 + diff --git a/20240623_ErCoIn_nested/Er-Co/1816808.cif b/20240623_ErCoIn_nested/Er-Co/1816808.cif new file mode 100644 index 0000000..0187738 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1816808.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1816808 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1816808 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1816808 +_database_code_PDF 04-013-9985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Low-field magnetic-properties of ErCo~2~ intermetallic compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2006 +_journal_volume 424 +_journal_page_first 60 +_journal_page_last 66 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1553 +_cell_length_b 7.1553 +_cell_length_c 7.1553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1816808 + diff --git a/20240623_ErCoIn_nested/Er-Co/1819605.cif b/20240623_ErCoIn_nested/Er-Co/1819605.cif new file mode 100644 index 0000000..dda0f8c --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1819605.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819605 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819605 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819605 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Experimental evidence of pressure-induced suppression of the cobalt magnetic moment in ErCo~2~ +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819605 + diff --git a/20240623_ErCoIn_nested/Er-Co/1819774.cif b/20240623_ErCoIn_nested/Er-Co/1819774.cif new file mode 100644 index 0000000..703710e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1819774.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819774 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819774 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819774 +_database_code_PDF 04-015-2451 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Measurement of pressure effects on the magnetic and the magnetocaloric properties of the intermetallic compounds DyCo~2~ and Er(Co~1-x~Si~x~)~2~ +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 2007 +_journal_volume 19 +_journal_page_first 1 +_journal_page_last 10 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.135 +_cell_length_b 7.135 +_cell_length_c 7.135 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.43 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819774 + diff --git a/20240623_ErCoIn_nested/Er-Co/1822246.cif b/20240623_ErCoIn_nested/Er-Co/1822246.cif new file mode 100644 index 0000000..6b023a4 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1822246.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1822246 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1822246 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1822246 +_database_code_PDF 04-016-4845 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Isothermal section at 773 K of the Gd-Er-Co ternary system' +_journal_coden_ASTM IJMRFV +_journal_name_full 'Int. J. Mater. Res.' +_journal_year 2008 +_journal_volume 99 +_journal_page_first 257 +_journal_page_last 260 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1599 +_cell_length_b 7.1599 +_cell_length_c 7.1599 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature 300 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1822246 + diff --git a/20240623_ErCoIn_nested/Er-Co/1823158.cif b/20240623_ErCoIn_nested/Er-Co/1823158.cif new file mode 100644 index 0000000..ede4a13 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1823158.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823158 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823158 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823158 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in Er(Co~1-x~Fe~x~)~2~ Laves phase: Magnetic measurements and Mossbauer spectroscopy study +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1578 +_cell_length_b 7.1578 +_cell_length_c 7.1578 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823158 + diff --git a/20240623_ErCoIn_nested/Er-Co/1823161.cif b/20240623_ErCoIn_nested/Er-Co/1823161.cif new file mode 100644 index 0000000..7c352a3 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1823161.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823161 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823161 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823161 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disorder in Ti doped ErCo~2~: High-magnetic-field study' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823161 + diff --git a/20240623_ErCoIn_nested/Er-Co/1825900.cif b/20240623_ErCoIn_nested/Er-Co/1825900.cif new file mode 100644 index 0000000..cccd5fe --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1825900.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1825900 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1825900 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1825900 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behaviour and experimental study of the magnetocaloric effect in the pseudobinary Laves phase Er~1-x~Dy~x~Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 3907 +_journal_page_last 3912 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1825900 + diff --git a/20240623_ErCoIn_nested/Er-Co/1826964.cif b/20240623_ErCoIn_nested/Er-Co/1826964.cif new file mode 100644 index 0000000..dac7c74 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1826964.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co17 rhom # 1826964 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1826964 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1826964 +_database_code_PDF 04-020-6377 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Zn~17~Th~2~,hR57,166 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structure, exchange interactions and magnetic anisotropy of Er~2~Co~17-x~Ga~x~ (x= 0-8) compounds +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 1998 +_journal_volume 10 +_journal_page_first 4477 +_journal_page_last 4487 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.315 +_cell_length_b 8.315 +_cell_length_c 12.203 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 730.7 +_cell_formula_units_Z 3 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.16667 1 + Co2 Co 18 f 0.33333 0 0 1 + Co3 Co 9 d 0.5 0 0.5 1 + Co4 Co 6 c 0 0 0.097 1 + Er1 Er 6 c 0 0 0.33333 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1826964 + diff --git a/20240623_ErCoIn_nested/Er-Co/1828421.cif b/20240623_ErCoIn_nested/Er-Co/1828421.cif new file mode 100644 index 0000000..46d17e3 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1828421.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828421 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828421 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828421 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disordered in Ti doped ErCo~2~ alloys: Griffiths-like behavior' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2012 +_journal_volume 324 +_journal_page_first 3313 +_journal_page_last 3322 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.5418 +_pd_proc_wavelength 1.5418 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828421 + diff --git a/20240623_ErCoIn_nested/Er-Co/1828453.cif b/20240623_ErCoIn_nested/Er-Co/1828453.cif new file mode 100644 index 0000000..6458f60 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1828453.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Itinerant-electron metamagnetism of magnetocaloric material ErCo~2~ and their borides +; +_journal_coden_ASTM JPCSDZ +_journal_name_full 'J. Phys. Conf. Ser.' +_journal_year 2012 +_journal_volume 400 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.124 +_cell_length_b 7.124 +_cell_length_c 7.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.48 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828453 + diff --git a/20240623_ErCoIn_nested/Er-Co/1952570.cif b/20240623_ErCoIn_nested/Er-Co/1952570.cif new file mode 100644 index 0000000..4f17d87 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1952570.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1952570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1952570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1952570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2017 +_journal_volume 439 +_journal_page_first 269 +_journal_page_last 276 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1952570 + diff --git a/20240623_ErCoIn_nested/Er-Co/1955106.cif b/20240623_ErCoIn_nested/Er-Co/1955106.cif new file mode 100644 index 0000000..8aceebf --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/1955106.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1955106 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955106 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955106 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic phase transition in Ti-doped ErCo~2~ alloys' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2008 +_journal_volume 464 +_journal_page_first 51 +_journal_page_last 57 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955106 + diff --git a/tests/core/site/cifs/single_file_1955204/1955204.cif b/20240623_ErCoIn_nested/Er-Co/1955204.cif similarity index 100% rename from tests/core/site/cifs/single_file_1955204/1955204.cif rename to 20240623_ErCoIn_nested/Er-Co/1955204.cif diff --git a/tests/data/site/250361.cif b/20240623_ErCoIn_nested/Er-Co/250361.cif similarity index 100% rename from tests/data/site/250361.cif rename to 20240623_ErCoIn_nested/Er-Co/250361.cif diff --git a/20240623_ErCoIn_nested/Er-Co/250453.cif b/20240623_ErCoIn_nested/Er-Co/250453.cif new file mode 100644 index 0000000..8b1339c --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/250453.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 250453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The crystal structures of the rare-earth compounds of the form R~2~Ni~17~, R~2~Co~17~ and R~2~Fe~17~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1966 +_journal_volume 11 +_journal_page_first 204 +_journal_page_last 208 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250453 + diff --git a/20240623_ErCoIn_nested/Er-Co/250705.cif b/20240623_ErCoIn_nested/Er-Co/250705.cif new file mode 100644 index 0000000..4d80000 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/250705.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 250705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250705 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250705 +_database_code_PDF 04-001-0380 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +; +The crystal structure of Er~2~Co~7~ and other rare earth-cobalt compounds R~2~Co~7~ (R= Gd, Tb, Dy, Ho, Tm, Lu, Y) +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1967 +_journal_volume 13 +_journal_page_first 385 +_journal_page_last 390 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.973 +_cell_length_b 4.973 +_cell_length_c 36.11 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 773.38 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co5 Co 18 h 0.5 0.5 0.1117 1 + Co4 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.052 1 + Er2 Er 6 c 0 0 0.146 1 + Co2 Co 6 c 0 0 0.2783 1 + Co3 Co 6 c 0 0 0.3883 1 + Co1 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.62 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250705 + diff --git a/20240623_ErCoIn_nested/Er-Co/250790.cif b/20240623_ErCoIn_nested/Er-Co/250790.cif new file mode 100644 index 0000000..2613315 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/250790.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250790 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250790 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250790 +_database_code_PDF 04-001-0432 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. VI. Pseudo-binary systems between cubic Laves phases formed by rare-earth metals with iron, cobalt, nickel, aluminium and rhodium +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 14 +_journal_page_first 337 +_journal_page_last 347 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250790 + diff --git a/20240623_ErCoIn_nested/Er-Co/251040.cif b/20240623_ErCoIn_nested/Er-Co/251040.cif new file mode 100644 index 0000000..a0fb3fb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/251040.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 251040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'The crystal structure of rare-earth cobalt compounds of the type R~3~Co' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 18 +_journal_page_first 309 +_journal_page_last 311 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251040 + diff --git a/20240623_ErCoIn_nested/Er-Co/251208.cif b/20240623_ErCoIn_nested/Er-Co/251208.cif new file mode 100644 index 0000000..ef6bfdb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/251208.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 251208 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251208 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251208 +_database_code_PDF 04-001-0631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 19 +_journal_page_first 437 +_journal_page_last 440 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature 296 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251208 + diff --git a/20240623_ErCoIn_nested/Er-Co/251631.cif b/20240623_ErCoIn_nested/Er-Co/251631.cif new file mode 100644 index 0000000..9d7eb35 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/251631.cif @@ -0,0 +1,144 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 251631 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251631 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251631 +_database_code_PDF 04-001-1021 + +# Entry summary + +_chemical_formula_structural 'Er~1.9~ Co~17.2~' +_chemical_formula_sum 'Co17.20 Er1.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~1.82~Fe~17.35~,hP80,194 +_chemical_formula_weight 1331.4 + +# Bibliographic data + +_publ_section_title +; +Evidence of disordered substitutions in the "Th~2~Ni~17~-type" structure. Exact structure determination of the Th-Ni, Y-Ni and Er-Co compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1972 +_journal_volume 29 +_journal_page_first 389 +_journal_page_last 396 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.78 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4(2) Co 12 k 0.1658 0.3316 0.0 0.2 + Co4(1) Co 12 k 0.1658 0.3316 0.0232 0.8 + Co5(2) Co 12 j 0.0 0.292 0.25 0.1 + Co5(3) Co 12 j 0.3332 0.0215 0.25 0.1 + Co5(1) Co 12 j 0.3745 0.0415 0.25 0.8 + Co3 Co 6 g 0.5 0 0 1 + Co2 Co 4 f 0.333333 0.666667 0.606 0.9 + Co1 Co 4 e 0 0 0.11 0.2 + Er3 Er 2 d 0.333333 0.666667 0.75 0.1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 0.8 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Weissenberg photographs' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.082 +_refine_ls_wR_factor_gt ? + +# End of data set 251631 + diff --git a/20240623_ErCoIn_nested/Er-Co/252293.cif b/20240623_ErCoIn_nested/Er-Co/252293.cif new file mode 100644 index 0000000..321558e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/252293.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 252293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_252293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 252293 +_database_code_PDF 04-001-1644 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Rare-Earth Compounds with the MgCu~2~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1960 +_journal_volume 218 +_journal_page_first 866 +_journal_page_last 868 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 252293 + diff --git a/20240623_ErCoIn_nested/Er-Co/260192.cif b/20240623_ErCoIn_nested/Er-Co/260192.cif new file mode 100644 index 0000000..e508e59 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/260192.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 260192 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260192 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260192 +_database_code_PDF 04-001-1833 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements of the iron subgroup and ruthenium +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 92 +_journal_page_first L21 +_journal_page_last L22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.99 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260192 + diff --git a/20240623_ErCoIn_nested/Er-Co/262131.cif b/20240623_ErCoIn_nested/Er-Co/262131.cif new file mode 100644 index 0000000..e10bbc1 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/262131.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 262131 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262131 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262131 +_database_code_PDF 04-001-3631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.22 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262131 + diff --git a/20240623_ErCoIn_nested/Er-Co/262132.cif b/20240623_ErCoIn_nested/Er-Co/262132.cif new file mode 100644 index 0000000..7163237 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/262132.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 262132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262132 +_database_code_PDF 04-001-3632 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 +_chemical_melting_point 1653 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.179 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.64 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262132 + diff --git a/20240623_ErCoIn_nested/Er-Co/262133.cif b/20240623_ErCoIn_nested/Er-Co/262133.cif new file mode 100644 index 0000000..44e0afa --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/262133.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 262133 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262133 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262133 +_database_code_PDF 04-001-3633 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 35.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 766.3 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.71 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262133 + diff --git a/20240623_ErCoIn_nested/Er-Co/262134.cif b/20240623_ErCoIn_nested/Er-Co/262134.cif new file mode 100644 index 0000000..68ab535 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/262134.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 262134 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262134 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262134 +_database_code_PDF 04-001-3634 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262134 + diff --git a/20240623_ErCoIn_nested/Er-Co/262136.cif b/20240623_ErCoIn_nested/Er-Co/262136.cif new file mode 100644 index 0000000..646f5e2 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/262136.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 262136 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262136 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262136 +_database_code_PDF 04-001-3636 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 +_chemical_melting_point 1168 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 2 1 3.25 9 + 2 1 0 3.23 ? + 0 0 2 3.09 15 + 2 0 1 3.01 11 + 2 1 1 2.86 37 + 1 0 2 2.82 33 + 2 2 0 2.76 52 + 0 3 1 2.71 ? + 1 1 2 2.69 35 + 0 2 2 2.56 6 + 1 3 1 2.55 12 + 2 2 1 2.52 111 + 1 2 2 2.4 5 + 0 4 0 2.3 21 + 2 3 9 2.29 ? + 2 1 2 2.234 12 + 3 0 1 2.158 21 + 3 1 1 2.101 5 + 1 1 3 1.934 4 + 2 4 0 1.91 3 + 1 2 3 1.815 10 + 2 1 3 1.738 4 + 4 0 1 1.663 28 + 4 1 1 1.636 4 + 2 5 0 1.622 3 + 4 2 0 1.617 3 + 0 5 2 1.583 27 + 2 5 1 1.57 15 + +# End of data set 262136 + diff --git a/20240623_ErCoIn_nested/Er-Co/307529.cif b/20240623_ErCoIn_nested/Er-Co/307529.cif new file mode 100644 index 0000000..3a7f20e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/307529.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 307529 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_307529 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 307529 +_database_code_PDF 04-001-8547 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +; +Etude des structures magnetiques des composes Er~3~Co et Er~3~Ni par diffraction neutronique +; +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1970 +_journal_volume 8 +_journal_page_first 391 +_journal_page_last 399 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.9 +_cell_length_b 9.19 +_cell_length_c 6.19 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.5 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.11 +_pd_proc_wavelength 1.11 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 307529 + diff --git a/20240623_ErCoIn_nested/Er-Co/380791.cif b/20240623_ErCoIn_nested/Er-Co/380791.cif new file mode 100644 index 0000000..12cc470 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/380791.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 380791 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380791 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380791 +_database_code_PDF 04-002-7245 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Neutron diffraction study of the pseudobinary system ErCo~2~-ErAl~2~' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1970 +_journal_volume 41 +_journal_page_first 2326 +_journal_page_last 2330 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.13 +_cell_length_b 7.13 +_cell_length_c 7.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 362.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 380791 + diff --git a/20240623_ErCoIn_nested/Er-Co/380954.cif b/20240623_ErCoIn_nested/Er-Co/380954.cif new file mode 100644 index 0000000..75219e8 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/380954.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 380954 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380954 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380954 +_database_code_PDF 04-002-7370 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Effect of beryllium on magnetism of R~2~Co~17~Be' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1995 +_journal_volume 140/144 +_journal_page_first 1005 +_journal_page_last 1006 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 380954 + diff --git a/20240623_ErCoIn_nested/Er-Co/450174.cif b/20240623_ErCoIn_nested/Er-Co/450174.cif new file mode 100644 index 0000000..ab05a41 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/450174.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 450174 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450174 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450174 +_database_code_PDF 04-002-9691 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Crystallographic and magnetic investigations of the intermetallic system ErCo~2~-ErAl~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 5 +_journal_page_last 13 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.151 +_cell_length_b 7.151 +_cell_length_c 7.151 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.68 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450174 + diff --git a/20240623_ErCoIn_nested/Er-Co/451654.cif b/20240623_ErCoIn_nested/Er-Co/451654.cif new file mode 100644 index 0000000..faa2509 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/451654.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-Er # Er12Co7 # 451654 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451654 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451654 +_database_code_PDF 04-003-1032 + +# Entry summary + +_chemical_formula_structural 'Er~12~ Co~7~' +_chemical_formula_sum 'Co7 Er12' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~12~Co~7~,mP38,14 +_chemical_formula_weight 2419.7 + +# Bibliographic data + +_publ_section_title +'R~12~Co~7~ compounds with R= Gd, Tb, Dy, Ho, Er' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1976 +_journal_volume 32 +_journal_page_first 2697 +_journal_page_last 2699 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3 +_cell_length_b 11.16 +_cell_length_c 11.0388 +_cell_angle_alpha 90 +_cell_angle_beta 124.28 +_cell_angle_gamma 90 +_cell_volume 844.89 +_cell_formula_units_Z 2 +_space_group_IT_number 14 +_space_group_name_H-M_alt 'P 1 21/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, 1/2+y, 1/2-z' + 4 'x, 1/2-y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 4 e 0.0007 0.160 0.3397 1 + Co1 Co 4 e 0.010 0.411 0.094 1 + Er2 Er 4 e 0.2476 0.2027 0.1729 1 + Er3 Er 4 e 0.2671 0.7957 0.0396 1 + Er4 Er 4 e 0.2723 0.4281 0.4137 1 + Er5 Er 4 e 0.3621 0.505 0.1528 1 + Co2 Co 4 e 0.418 0.164 0.471 1 + Co3 Co 4 e 0.591 0.194 0.152 1 + Er6 Er 4 e 0.7737 0.4296 0.1969 1 + Co4 Co 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.51 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier-de Wolff film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451654 + diff --git a/20240623_ErCoIn_nested/Er-Co/451794.cif b/20240623_ErCoIn_nested/Er-Co/451794.cif new file mode 100644 index 0000000..10af5e9 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/451794.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 451794 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451794 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451794 +_database_code_PDF 04-003-1162 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Synthesis and magnetic properties of R~2~Co~17~N~x~ type interstitial compounds +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1993 +_journal_volume 200 +_journal_page_first L3 +_journal_page_last L6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.61 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.14 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451794 + diff --git a/20240623_ErCoIn_nested/Er-Co/452301.cif b/20240623_ErCoIn_nested/Er-Co/452301.cif new file mode 100644 index 0000000..881d9cb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/452301.cif @@ -0,0 +1,186 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 452301 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452301 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452301 +_database_code_PDF 04-003-1594 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Rare Earth Cobalt Compounds with the AB~3~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1967 +_journal_volume 239 +_journal_page_first 690 +_journal_page_last 694 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.5 0.5 0.083 1 + Er2 Er 6 c 0 0 0.139 1 + Co2 Co 6 c 0 0 0.333 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type Norelco +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 4.243 6 + 1 0 7 2.701 46 + 0 0 9 2.693 0.5 + 1 1 0 2.491 53 + 0 1 8 2.477 41 + 0 2 1 2.146 43 + 2 0 2 2.12 100 + 0 2 4 2.033 6 + 0 0 12 2.021 12 + 2 0 5 1.97 26 + 0 1 11 1.962 ? + 0 2 7 1.829 11 + 1 0 13 1.712 2 + 0 0 15 1.616 11 + 0 2 10 1.61 1 + 0 1 14 1.606 11 + 2 1 7 1.474 32 + 3 0 0 1.436 48 + 0 2 13 1.41 19 + 1 1 15 1.355 48 + 2 1 10 1.35 29 + 1 2 11 1.311 13 + 3 0 9 1.268 2 + 2 2 0 1.245 55 + +# End of data set 452301 + diff --git a/20240623_ErCoIn_nested/Er-Co/454035.cif b/20240623_ErCoIn_nested/Er-Co/454035.cif new file mode 100644 index 0000000..06146e5 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/454035.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 454035 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454035 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454035 +_database_code_PDF 04-003-3058 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.50 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Magnetic Properties of R~4~Co~3~-Type Intermetallic Compounds of Cobalt with Rare-Earth Metals and Yttrium +; +_journal_coden_ASTM COBAAP +_journal_name_full 'Cobalt Engl. Ed.' +_journal_year 1968 +_journal_volume ? +_journal_issue 39 +_journal_page_first 97 +_journal_page_last 101 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.36 +_cell_length_b 11.36 +_cell_length_c 3.975 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.25 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoI Co 6 h 0.157 0.441 0.25 1 +ErI Er 6 h 0.246 0.225 0.25 1 +ErII Er 6 h 0.515 0.136 0.25 1 +CoII Co 2 c 0.333333 0.666667 0.25 1 +CoIII Co 2 b 0 0 0 0.5 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454035 + diff --git a/20240623_ErCoIn_nested/Er-Co/454260.cif b/20240623_ErCoIn_nested/Er-Co/454260.cif new file mode 100644 index 0000000..652fd96 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/454260.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454260 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454260 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454260 +_database_code_PDF 04-003-3273 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +A Study of the Reaction Kinetics for the Formation of Rare Earth-Transition Metal Laves Compounds +; +_journal_coden_ASTM MTTABN +_journal_name_full 'Metall. Trans. A' +_journal_year 1975 +_journal_volume 6 +_journal_page_first 1909 +_journal_page_last 1914 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454260 + diff --git a/20240623_ErCoIn_nested/Er-Co/454402.cif b/20240623_ErCoIn_nested/Er-Co/454402.cif new file mode 100644 index 0000000..2f5f799 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/454402.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 454402 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454402 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454402 +_database_code_PDF 04-003-3408 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +High field magnetization of single-crystal \g-phase hydrides HoCo~3~H~4.3~ and ErCo~3~H~4.2~ +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 117 +_journal_page_first 405 +_journal_page_last 412 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454402 + diff --git a/20240623_ErCoIn_nested/Er-Co/454632.cif b/20240623_ErCoIn_nested/Er-Co/454632.cif new file mode 100644 index 0000000..2860f5e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/454632.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454632 +_database_code_PDF 04-003-3620 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effect of substitution of Zr and Pr on magnetic properties of R~2~Co~17~ (R= Er, Yb) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1982 +_journal_volume 30 +_journal_page_first 238 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.305 +_cell_length_b 8.305 +_cell_length_c 8.111 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 484.49 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.16 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454632 + diff --git a/20240623_ErCoIn_nested/Er-Co/454659.cif b/20240623_ErCoIn_nested/Er-Co/454659.cif new file mode 100644 index 0000000..2695390 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/454659.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454659 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454659 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454659 +_database_code_PDF 04-003-3646 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behavior of Laves phase RCo~2-x~Fe~x~ (R= Ho, Er) compounds and their hydrides +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 25 +_journal_page_first 299 +_journal_page_last 306 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454659 + diff --git a/20240623_ErCoIn_nested/Er-Co/454664.cif b/20240623_ErCoIn_nested/Er-Co/454664.cif new file mode 100644 index 0000000..5e4222b --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/454664.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454664 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454664 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454664 +_database_code_PDF 04-003-3651 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and structural characteristics of some 2:17 rare earth-cobalt systems +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 24 +_journal_page_first 97 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454664 + diff --git a/20240623_ErCoIn_nested/Er-Co/456154.cif b/20240623_ErCoIn_nested/Er-Co/456154.cif new file mode 100644 index 0000000..92bca91 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/456154.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456154 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456154 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456154 +_database_code_PDF 04-003-4935 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in rare earth transition metal C15 compounds of type AFe~2~-ACo~2~, ACo~2~-ANi~2~ +; +_journal_coden_ASTM JPFMAT +_journal_name_full 'J. Phys. F: Met. Phys.' +_journal_year 1971 +_journal_volume 1 +_journal_page_first 679 +_journal_page_last 685 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.14 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456154 + diff --git a/20240623_ErCoIn_nested/Er-Co/456620.cif b/20240623_ErCoIn_nested/Er-Co/456620.cif new file mode 100644 index 0000000..682948b --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/456620.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456620 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456620 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456620 +_database_code_PDF 04-003-5363 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic properties of the Er(Co~1-x~Cu~x~)~2~ and Y(Co~1-x~Cu~x~)~2~ compounds +; +_journal_coden_ASTM PHBCDQ +_journal_name_full 'Physica B+C (Amsterdam)' +_journal_year 1988 +_journal_volume 149 +_journal_page_first 352 +_journal_page_last 360 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456620 + diff --git a/tests/data/system/20240621_nested_binary_2_unique_elements/nested_files/1120297.cif b/20240623_ErCoIn_nested/Er-Co/457166.cif similarity index 76% rename from tests/data/system/20240621_nested_binary_2_unique_elements/nested_files/1120297.cif rename to 20240623_ErCoIn_nested/Er-Co/457166.cif index 0313313..e410fad 100644 --- a/tests/data/system/20240621_nested_binary_2_unique_elements/nested_files/1120297.cif +++ b/20240623_ErCoIn_nested/Er-Co/457166.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Sm # Sm rt # 1120297 # +# Co-Er # ErCo3 # 457166 # # # ############################################################################## # # @@ -18,33 +18,34 @@ # # ############################################################################## -data_1120297 -_audit_creation_date 2024-06-09 +data_457166 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1120297 -_database_code_PDF ? +#_database_code_PCD 457166 +_database_code_PDF 04-003-5870 # Entry summary -_chemical_formula_structural Sm -_chemical_formula_sum Sm +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Sm,hR9,166 -_chemical_formula_weight 150.4 +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 # Bibliographic data -_publ_section_title 'Sm-Ru-Ge system at 1070 K' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2004 -_journal_volume 365 -_journal_page_first 168 -_journal_page_last 172 +_publ_section_title +'Magnetization studies on ErCo~3~-hydride and TmCo~3~-hydride' +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1981 +_journal_volume 37 +_journal_page_first 329 +_journal_page_last 333 _journal_language English loop_ _publ_author_name @@ -55,13 +56,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 3.611 -_cell_length_b 3.611 -_cell_length_c 26.22 +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.28 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 296.1 +_cell_volume 521.27 _cell_formula_units_Z 9 _space_group_IT_number 166 _space_group_name_H-M_alt 'R -3 m h' @@ -109,7 +110,8 @@ loop_ loop_ _atom_type_symbol - Sm + Co + Er loop_ _atom_site_label _atom_site_type_symbol @@ -119,13 +121,16 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Sm1 Sm 6 c 0 0 0.22222 1 - Sm2 Sm 3 a 0 0 0 1 + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.59 +_exptl_crystal_density_diffrn 9.86 _cell_measurement_temperature ? _cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? @@ -142,5 +147,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1120297 +# End of data set 457166 diff --git a/20240623_ErCoIn_nested/Er-Co/457289.cif b/20240623_ErCoIn_nested/Er-Co/457289.cif new file mode 100644 index 0000000..e67717b --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/457289.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 457289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457289 +_database_code_PDF 04-003-5981 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 457289 + diff --git a/20240623_ErCoIn_nested/Er-Co/525032.cif b/20240623_ErCoIn_nested/Er-Co/525032.cif new file mode 100644 index 0000000..1279282 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/525032.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 525032 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525032 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525032 +_database_code_PDF 04-004-0551 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525032 + diff --git a/20240623_ErCoIn_nested/Er-Co/525047.cif b/20240623_ErCoIn_nested/Er-Co/525047.cif new file mode 100644 index 0000000..2c151bb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/525047.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 525047 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525047 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525047 +_database_code_PDF 04-004-0566 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 36.07 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.49 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525047 + diff --git a/20240623_ErCoIn_nested/Er-Co/525063.cif b/20240623_ErCoIn_nested/Er-Co/525063.cif new file mode 100644 index 0000000..5cf5c4f --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/525063.cif @@ -0,0 +1,127 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 525063 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525063 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525063 +_database_code_PDF 04-004-0582 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.32 +_cell_length_b 11.32 +_cell_length_c 3.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 440.24 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.57 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525063 + diff --git a/20240610_CN_12_14/1120297.cif b/20240623_ErCoIn_nested/Er-Co/525072.cif similarity index 76% rename from 20240610_CN_12_14/1120297.cif rename to 20240623_ErCoIn_nested/Er-Co/525072.cif index 0313313..cb5d534 100644 --- a/20240610_CN_12_14/1120297.cif +++ b/20240623_ErCoIn_nested/Er-Co/525072.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Sm # Sm rt # 1120297 # +# Co-Er # ErCo3 # 525072 # # # ############################################################################## # # @@ -18,33 +18,34 @@ # # ############################################################################## -data_1120297 -_audit_creation_date 2024-06-09 +data_525072 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1120297 -_database_code_PDF ? +#_database_code_PCD 525072 +_database_code_PDF 04-004-0591 # Entry summary -_chemical_formula_structural Sm -_chemical_formula_sum Sm +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Sm,hR9,166 -_chemical_formula_weight 150.4 +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 # Bibliographic data -_publ_section_title 'Sm-Ru-Ge system at 1070 K' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2004 -_journal_volume 365 -_journal_page_first 168 -_journal_page_last 172 +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 _journal_language English loop_ _publ_author_name @@ -55,13 +56,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 3.611 -_cell_length_b 3.611 -_cell_length_c 26.22 +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.18 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 296.1 +_cell_volume 517.67 _cell_formula_units_Z 9 _space_group_IT_number 166 _space_group_name_H-M_alt 'R -3 m h' @@ -109,7 +110,8 @@ loop_ loop_ _atom_type_symbol - Sm + Co + Er loop_ _atom_site_label _atom_site_type_symbol @@ -119,13 +121,16 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Sm1 Sm 6 c 0 0 0.22222 1 - Sm2 Sm 3 a 0 0 0 1 + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.59 +_exptl_crystal_density_diffrn 9.93 _cell_measurement_temperature ? _cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? @@ -142,5 +147,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1120297 +# End of data set 525072 diff --git a/20240623_ErCoIn_nested/Er-Co/525130.cif b/20240623_ErCoIn_nested/Er-Co/525130.cif new file mode 100644 index 0000000..6ba22ed --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/525130.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525130 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525130 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525130 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Electronic structure of high-resistance alloys of the V~1-x~Al~x~ system (0 <= x <= 0.4) +; +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 3 +_journal_page_first 88 +_journal_page_last 93 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525130 + diff --git a/20240623_ErCoIn_nested/Er-Co/525132.cif b/20240623_ErCoIn_nested/Er-Co/525132.cif new file mode 100644 index 0000000..ab6bfd7 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/525132.cif @@ -0,0 +1,152 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525132 +_database_code_PDF 04-004-0649 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Spontaneous magnetostriction of rare-earth intermetallic compounds RCo~3~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 4 +_journal_page_first 85 +_journal_page_last 92 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525132 + diff --git a/20240623_ErCoIn_nested/Er-Co/525969.cif b/20240623_ErCoIn_nested/Er-Co/525969.cif new file mode 100644 index 0000000..4e41f2d --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/525969.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525969 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525969 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525969 +_database_code_PDF 04-004-1372 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~7~ et TCo~3~ (T= terre rare ou yttrium) +; +_journal_coden_ASTM BUFCAE +_journal_name_full +'Bull. Soc. Fr. Mineral. Cristallogr.' +_journal_year 1965 +_journal_volume 88 +_journal_page_first 580 +_journal_page_last 585 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.63 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525969 + diff --git a/20240623_ErCoIn_nested/Er-Co/526110.cif b/20240623_ErCoIn_nested/Er-Co/526110.cif new file mode 100644 index 0000000..ad155f2 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/526110.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 526110 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526110 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526110 +_database_code_PDF 04-004-1507 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~17~ dans lesquels T est un metal des terres rares ou l'yttrium +; +_journal_coden_ASTM CHDBAN +_journal_name_full 'C. R. Seances Acad. Sci., Ser. B' +_journal_year 1966 +_journal_volume 262 +_journal_page_first 1227 +_journal_page_last 1230 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.317 +_cell_length_b 8.317 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.73 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 526110 + diff --git a/20240623_ErCoIn_nested/Er-Co/526370.cif b/20240623_ErCoIn_nested/Er-Co/526370.cif new file mode 100644 index 0000000..a5807fb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/526370.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 526370 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526370 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526370 +_database_code_PDF 04-004-1751 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Pseudobinary alloys of rare earth metals with 3d metals' +_journal_coden_ASTM 33DSAV +_journal_name_full 'Proc. Rare Earth Res. Conf., 10th' +_journal_year 1973 +_journal_volume 1 +_journal_page_first 301 +_journal_page_last 310 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.178 +_cell_length_b 7.178 +_cell_length_c 7.178 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 369.84 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.24 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 526370 + diff --git a/20240623_ErCoIn_nested/Er-Co/527461.cif b/20240623_ErCoIn_nested/Er-Co/527461.cif new file mode 100644 index 0000000..e347c26 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/527461.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 527461 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_527461 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 527461 +_database_code_PDF 04-004-2737 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Recent advances in the study of the magnetism of lanthanide intermetallics and their hydrides +; +_journal_coden_ASTM 52TTAR +_journal_name_full +'Proc. Int. Conf. Magn. Rare-Earths Actinides' +_journal_year 1983 +_journal_volume ? +_journal_page_first 1 +_journal_page_last 32 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 527461 + diff --git a/20240623_ErCoIn_nested/Er-Co/528247.cif b/20240623_ErCoIn_nested/Er-Co/528247.cif new file mode 100644 index 0000000..b366f84 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/528247.cif @@ -0,0 +1,197 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 528247 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528247 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528247 +_database_code_PDF 04-004-3428 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Rare earth cobalt compounds with the A~2~B~17~ structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1966 +_journal_volume 21 +_journal_page_first 560 +_journal_page_last 565 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.301 +_cell_length_b 8.301 +_cell_length_c 8.1 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoIV Co 12 k 0.1667 0.3334 0.0 1 +CoIII Co 12 j 0.0 0.3333 0.25 1 +CoII Co 6 g 0.5 0 0 1 +CoI Co 4 f 0.333333 0.666667 0.61 1 +ErII Er 2 c 0.333333 0.666667 0.25 1 +ErI Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 9.15 +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 5.367 2 + 1 1 0 4.144 1 + 1 0 2 3.522 1 + 2 0 1 3.282 3 + 1 1 2 2.888 5 + 2 0 2 2.685 1 + 1 2 1 2.574 3 + 1 0 3 2.525 3 + 3 0 0 2.395 7 + 1 2 2 2.256 2 + 2 0 3 2.156 5 + 2 2 0 2.074 8 + 3 0 2 2.06 8 + 0 0 4 2.026 6 + 1 3 1 1.936 2 + 1 2 3 1.914 5 + 2 2 2 1.846 5 + 1 1 4 1.82 1 + 1 3 2 1.789 1 + 2 0 4 1.764 1 + 4 0 1 1.755 2 + 1 2 4 1.625 1 + 2 3 1 1.615 1 + 1 0 5 1.58 1 + 1 4 0 1.569 1 + 3 0 4 1.547 4 + 2 3 2 1.527 1 + 4 0 3 1.495 1 + 2 0 5 1.477 1 + 1 4 2 1.463 4 + 2 2 4 1.45 6 + 1 3 4 1.421 1 + 5 0 1 1.416 2 + 2 3 3 1.408 4 + 1 2 5 1.392 2 + 3 3 0 1.385 4 + 0 0 6 1.351 1 + 4 0 4 1.343 1 + 2 4 1 1.34 1 + 3 3 2 1.31 7 + 2 4 2 1.288 1 + 1 1 6 1.284 4 + 2 3 4 1.276 1 + 5 0 3 1.266 1 + 1 3 5 1.258 1 + 1 5 2 1.23 1 + 2 4 3 1.214 4 + 4 0 5 1.203 1 + 6 0 0 1.198 8 + +# End of data set 528247 + diff --git a/20240623_ErCoIn_nested/Er-Co/528462.cif b/20240623_ErCoIn_nested/Er-Co/528462.cif new file mode 100644 index 0000000..89878a1 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/528462.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528462 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528462 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528462 +_database_code_PDF 04-004-3619 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Physical and chemical study of interaction in the ternary systems Er-Ru-Fe(Co,Ni) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 2 +_journal_page_first 211 +_journal_page_last 213 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.145 +_cell_length_b 7.145 +_cell_length_c 7.145 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.76 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.38 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528462 + diff --git a/20240623_ErCoIn_nested/Er-Co/528467.cif b/20240623_ErCoIn_nested/Er-Co/528467.cif new file mode 100644 index 0000000..3db1b3a --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/528467.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528467 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528467 +_database_code_PDF 04-004-3624 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements in the iron triad and ruthenium +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 4 +_journal_page_first 241 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.125 +_cell_length_b 7.125 +_cell_length_c 7.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.71 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr K' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528467 + diff --git a/20240623_ErCoIn_nested/Er-Co/530427.cif b/20240623_ErCoIn_nested/Er-Co/530427.cif new file mode 100644 index 0000000..cb1294b --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/530427.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 530427 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530427 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530427 +_database_code_PDF 04-004-4998 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Crystal and magnetic structure of Er~2~(Co~x~Fe~1-x~)~17~ compounds' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1990 +_journal_volume 67 +_journal_page_first 4641 +_journal_page_last 4643 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3068 +_cell_length_b 8.3068 +_cell_length_c 8.1212 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.31 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 12 k 0.169 0.338 0.0217 1 + Co3 Co 12 j -0.0455 0.3277 0.25 1 + Co2 Co 6 g 0.5 0 0 1 + Co1 Co 4 f 0.333333 0.666667 0.5948 1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.2090 +_pd_proc_ls_proof_wR_factor 0.1140 +_refine_ls_R_I_factor ? + +# End of data set 530427 + diff --git a/20240623_ErCoIn_nested/Er-Co/531340.cif b/20240623_ErCoIn_nested/Er-Co/531340.cif new file mode 100644 index 0000000..0c4a6cb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/531340.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531340 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531340 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531340 +_database_code_PDF 04-004-5799 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Synthesis, thermal stability, and structure of hydride phases based on RCo~3~ compounds (where R= rare earth or yttrium) +; +_journal_coden_ASTM INOMAF +_journal_name_full 'Inorg. Mater.' +_journal_year 1979 +_journal_volume 15 +_journal_page_first 627 +_journal_page_last 632 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.977 +_cell_length_b 4.977 +_cell_length_c 24.26 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531340 + diff --git a/20240623_ErCoIn_nested/Er-Co/531778.cif b/20240623_ErCoIn_nested/Er-Co/531778.cif new file mode 100644 index 0000000..b60422e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/531778.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531778 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531778 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531778 +_database_code_PDF 04-004-6181 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Thermodynamic and structural properties of the rare-earth Co~3~ hydrides' +_journal_coden_ASTM NCSSDY +_journal_name_full 'NATO Conf. Ser. VI' +_journal_year 1983 +_journal_volume 6 +_journal_page_first 103 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531778 + diff --git a/20240623_ErCoIn_nested/Er-Co/533671.cif b/20240623_ErCoIn_nested/Er-Co/533671.cif new file mode 100644 index 0000000..f7121e2 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/533671.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533671 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533671 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533671 +_database_code_PDF 04-004-7881 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Anisotropy and Intersublattice Exchange Interaction in Er~2~(Co~1-x~M~x~)~17~ Intermetallic Compounds +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1978 +_journal_volume 45 +_journal_page_first 71 +_journal_page_last 76 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.326 +_cell_length_b 8.326 +_cell_length_c 8.132 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.2 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.09 +_cell_measurement_temperature 293 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533671 + diff --git a/20240623_ErCoIn_nested/Er-Co/533726.cif b/20240623_ErCoIn_nested/Er-Co/533726.cif new file mode 100644 index 0000000..a7852f6 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/533726.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 533726 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533726 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533726 +_database_code_PDF 04-004-7932 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetoelastic Properties of (Rare-Earth)-Co~2~ Compounds. I. Exchange-Striction +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1976 +_journal_volume 33 +_journal_page_first 483 +_journal_page_last 489 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Philips +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 533726 + diff --git a/20240623_ErCoIn_nested/Er-Co/533744.cif b/20240623_ErCoIn_nested/Er-Co/533744.cif new file mode 100644 index 0000000..062018b --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/533744.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533744 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533744 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533744 +_database_code_PDF 04-004-7950 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Characteristics and Lattice Constants of Some Pseudobinary Intermetallic Compounds of the Type R~2~T~17~ +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1974 +_journal_volume 23 +_journal_page_first K15 +_journal_page_last K18 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.33 +_cell_length_b 8.33 +_cell_length_c 8.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533744 + diff --git a/20240623_ErCoIn_nested/Er-Co/534196.cif b/20240623_ErCoIn_nested/Er-Co/534196.cif new file mode 100644 index 0000000..fcd93b2 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/534196.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 534196 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534196 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534196 +_database_code_PDF 04-004-8358 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetic behaviour of \g-phase hydrides RCo~3~H~4~ in high magnetic fields' +_journal_coden_ASTM PHYBE3 +_journal_name_full 'Phys. B (Amsterdam)' +_journal_year 1993 +_journal_volume 190 +_journal_page_first 315 +_journal_page_last 326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 534196 + diff --git a/20240623_ErCoIn_nested/Er-Co/542248.cif b/20240623_ErCoIn_nested/Er-Co/542248.cif new file mode 100644 index 0000000..e08c54d --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/542248.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 542248 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542248 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542248 +_database_code_PDF 04-005-4959 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'The crystal structures of R~2~Co~17~ intermetallic compounds' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2502 +_journal_page_last 2507 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3126 +_cell_length_b 8.3126 +_cell_length_c 8.1306 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542248 + diff --git a/20240623_ErCoIn_nested/Er-Co/542270.cif b/20240623_ErCoIn_nested/Er-Co/542270.cif new file mode 100644 index 0000000..e0ee2e5 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/542270.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 542270 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542270 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542270 +_database_code_PDF 04-005-4980 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Structure cristalline des composes intermetalliques T~4~Co~3~ (T= Y, Gd, Tb, Dy, Ho, Er et Tm) +; +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1969 +_journal_volume 25 +_journal_page_first 710 +_journal_page_last 713 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.352 +_cell_length_b 11.352 +_cell_length_c 3.973 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 443.4 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.50 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542270 + diff --git a/20240623_ErCoIn_nested/Er-Co/546194.cif b/20240623_ErCoIn_nested/Er-Co/546194.cif new file mode 100644 index 0000000..879d0eb --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/546194.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 546194 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546194 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546194 +_database_code_PDF 04-005-7135 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetostriction in Some Rare-Earth-Co~3~ Compounds' +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1980 +_journal_volume 61 +_journal_page_first 537 +_journal_page_last 541 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.2 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.7 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 546194 + diff --git a/20240623_ErCoIn_nested/Er-Co/546459.cif b/20240623_ErCoIn_nested/Er-Co/546459.cif new file mode 100644 index 0000000..a1b4d20 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/546459.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 546459 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546459 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546459 +_database_code_PDF 04-005-7300 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydride Phases Based on Intermetallic Compounds with a Laves phase Structure Formed by Yttrium, Lanthanum, and the Lanthanides with the Metals of the Iron Triads +; +_journal_coden_ASTM RJICAQ +_journal_name_full 'Russ. J. Inorg. Chem.' +_journal_year 1979 +_journal_volume 24 +_journal_page_first 1130 +_journal_page_last 1132 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.139 +_cell_length_b 7.139 +_cell_length_c 7.139 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.8 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 546459 + diff --git a/20240623_ErCoIn_nested/Er-Co/554971.cif b/20240623_ErCoIn_nested/Er-Co/554971.cif new file mode 100644 index 0000000..a712fe8 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/554971.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 554971 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_554971 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 554971 +_database_code_PDF 04-006-3758 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effects of substitution of chromium and nickel on the magnetic properties of Er~2~Co~17~ and Sm~2~Co~17~ +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1979 +_journal_volume 50 +_journal_page_first 2324 +_journal_page_last 2326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.272 +_cell_length_b 8.272 +_cell_length_c 8.093 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 479.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 554971 + diff --git a/20240623_ErCoIn_nested/Er-Co/555230.cif b/20240623_ErCoIn_nested/Er-Co/555230.cif new file mode 100644 index 0000000..0bb9bae --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/555230.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 555230 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_555230 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 555230 +_database_code_PDF 04-006-3995 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Field induced magnetic phase transition and magnetostriction in ErCo~3~, HoCo~3~ and Nd~2~Co~7~ single crystals +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 111 +_journal_page_first 83 +_journal_page_last 89 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 555230 + diff --git a/20240623_ErCoIn_nested/Er-Co/ht/262135.cif b/20240623_ErCoIn_nested/Er-Co/ht/262135.cif new file mode 100644 index 0000000..7462699 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/ht/262135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 262135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262135 +_database_code_PDF 04-001-3635 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 0 4.2 7 + 0 0 1 4 8 + 1 0 1 2.9 48 + 1 1 0 2.43 42 + 2 0 0 2.11 53 + 1 1 1 2.078 100 + 0 0 2 2.001 20 + 2 0 1 1.863 11 + 1 1 2 1.547 13 + 2 1 1 1.479 15 + 2 0 2 1.453 16 + 3 0 1 1.327 22 + 2 2 0 1.219 11 + 3 1 0 1.172 13 + +# End of data set 262135 + diff --git a/20240623_ErCoIn_nested/Er-Co/ht/452411.cif b/20240623_ErCoIn_nested/Er-Co/ht/452411.cif new file mode 100644 index 0000000..5531bf8 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/ht/452411.cif @@ -0,0 +1,137 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 452411 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452411 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452411 +_database_code_PDF 04-003-1688 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Transition element - rare earth compounds with the Cu~5~Ca structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1959 +_journal_volume 12 +_journal_page_first 662 +_journal_page_last 665 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.885 +_cell_length_b 4.885 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.71 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 452411 + diff --git a/20240610_CN_12_14/301467_CN12_distorted.cif b/20240623_ErCoIn_nested/Er-Co/ht/456499.cif similarity index 62% rename from 20240610_CN_12_14/301467_CN12_distorted.cif rename to 20240623_ErCoIn_nested/Er-Co/ht/456499.cif index 4b2bde2..e1b7f07 100644 --- a/20240610_CN_12_14/301467_CN12_distorted.cif +++ b/20240623_ErCoIn_nested/Er-Co/ht/456499.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# In-Nd-Rh # NdRhIn # 301467 # +# Co-Er # ErCo5 ht # 456499 # # # ############################################################################## # # @@ -18,34 +18,35 @@ # # ############################################################################## -data_301467 -_audit_creation_date 2024-06-10 +data_456499 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 301467 -_database_code_PDF 04-001-5009 +#_database_code_PCD 456499 +_database_code_PDF 04-003-5249 # Entry summary -_chemical_formula_structural 'Nd Rh In' -_chemical_formula_sum 'In Nd Rh' +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type ZrNiAl,hP9,189 -_chemical_formula_weight 362.0 +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 # Bibliographic data _publ_section_title -'On Some Ternary Alloys of the Rare Earths Having the Fe~2~P-Type Structure' -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' _journal_year 1974 -_journal_volume 410 -_journal_page_first 219 -_journal_page_last 224 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 _journal_language English loop_ _publ_author_name @@ -56,36 +57,47 @@ loop_ # Standardized crystallographic data -_cell_length_a 7.534 -_cell_length_b 7.534 -_cell_length_c 4.028 +_cell_length_a 4.889 +_cell_length_b 4.889 +_cell_length_c 4.004 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 198 -_cell_formula_units_Z 3 -_space_group_IT_number 189 -_space_group_name_H-M_alt 'P -6 2 m' +_cell_volume 82.88 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-x+y, -x, z' - 4 '-x, -x+y, -z' - 5 '-x, -x+y, z' - 6 '-y, x-y, -z' - 7 '-y, x-y, z' - 8 'x, y, -z' - 9 'x-y, -y, -z' - 10 'x-y, -y, z' - 11 'y, x, -z' - 12 'y, x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' loop_ _atom_type_symbol - In - Nd - Rh + Co + Er loop_ _atom_site_label _atom_site_type_symbol @@ -95,22 +107,21 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - In In 3 g 0.245 0 0.5 1 - Nd Nd 3 f 0.585 0 0 1 - Rh1 Rh 2 d 0.333333 0.666667 0.5 1 - Rh2 Rh 1 a 0 0 0 1 + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 -_exptl_crystal_colour gray +_exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 9.11 +_exptl_crystal_density_diffrn 9.25 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_radiation X-rays _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? -_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device film _diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka, Fe Ka' +_diffrn_radiation_type X-rays _diffrn_reflns_number ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? @@ -123,5 +134,5 @@ _pd_proc_ls_proof_R_factor ? _pd_proc_ls_proof_wR_factor ? _refine_ls_R_I_factor ? -# End of data set 301467 +# End of data set 456499 diff --git a/20240623_ErCoIn_nested/Er-Co/ht/456504.cif b/20240623_ErCoIn_nested/Er-Co/ht/456504.cif new file mode 100644 index 0000000..aa7ca72 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/ht/456504.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456504 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456504 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456504 +_database_code_PDF 04-003-5254 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.887 +_cell_length_b 4.887 +_cell_length_c 4.005 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.84 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456504 + diff --git a/20240623_ErCoIn_nested/Er-Co/ht/456505.cif b/20240623_ErCoIn_nested/Er-Co/ht/456505.cif new file mode 100644 index 0000000..47fab0e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/ht/456505.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 456505 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456505 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456505 +_database_code_PDF 04-003-5255 + +# Entry summary + +_chemical_formula_structural 'Er~0.9~ Co~5.2~' +_chemical_formula_sum 'Co5.2 Er0.9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 457.0 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.841 +_cell_length_b 4.841 +_cell_length_c 4.038 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 81.95 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.100 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.900 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 456505 + diff --git a/20240623_ErCoIn_nested/Er-Co/ht/528086.cif b/20240623_ErCoIn_nested/Er-Co/ht/528086.cif new file mode 100644 index 0000000..a795c9c --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/ht/528086.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 528086 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528086 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528086 +_database_code_PDF 04-004-3270 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +; +Factors controlling the occurrence of Laves phases and AB~5~ compounds among transition elements +; +_journal_coden_ASTM TASEA7 +_journal_name_full 'Trans. Am. Soc. Met.' +_journal_year 1961 +_journal_volume 53 +_journal_page_first 479 +_journal_page_last 500 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 3.981 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 84.82 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.04 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528086 + diff --git a/20240623_ErCoIn_nested/Er-Co/ht/530650.cif b/20240623_ErCoIn_nested/Er-Co/ht/530650.cif new file mode 100644 index 0000000..6837a33 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/ht/530650.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 530650 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530650 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530650 +_database_code_PDF 04-004-5188 + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~5.3~' +_chemical_formula_sum 'Co5.3 Er0.85' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 454.5 + +# Bibliographic data + +_publ_section_title +; +Magnetic and crystallographic properties of some rare earth cobalt compounds with CaZn~5~ structure +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1968 +_journal_volume 39 +_journal_page_first 1717 +_journal_page_last 1720 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.150 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.850 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 530650 + diff --git a/tests/data/site/1644635.cif b/20240623_ErCoIn_nested/Er-Co/lt/1644635.cif similarity index 100% rename from tests/data/site/1644635.cif rename to 20240623_ErCoIn_nested/Er-Co/lt/1644635.cif diff --git a/tests/data/site/1644636.cif b/20240623_ErCoIn_nested/Er-Co/lt/1644636.cif similarity index 100% rename from tests/data/site/1644636.cif rename to 20240623_ErCoIn_nested/Er-Co/lt/1644636.cif diff --git a/20240623_ErCoIn_nested/Er-Co/lt/1644637.cif b/20240623_ErCoIn_nested/Er-Co/lt/1644637.cif new file mode 100644 index 0000000..e9d53d0 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/lt/1644637.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644637 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644637 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644637 +_database_code_PDF 04-022-4081 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0337 +_cell_length_b 5.0337 +_cell_length_c 12.027 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 263.9 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.378 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.76 +_cell_measurement_temperature 10 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0593 +_pd_proc_ls_proof_wR_factor 0.0642 +_refine_ls_R_I_factor ? + +# End of data set 1644637 + diff --git a/20240623_ErCoIn_nested/Er-Co/lt/457293.cif b/20240623_ErCoIn_nested/Er-Co/lt/457293.cif new file mode 100644 index 0000000..03f4c97 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-Co/lt/457293.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 457293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457293 +_database_code_PDF 04-003-5985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.071 +_cell_length_b 5.071 +_cell_length_c 12.188 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.4 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 9 d 0.5 0 0.5 1 + Er1 Er 6 c 0 0 0.375 1 + Co2 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature 32 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457293 + diff --git a/20240623_ErCoIn_nested/Er-In/1009466.cif b/20240623_ErCoIn_nested/Er-In/1009466.cif new file mode 100644 index 0000000..32e053e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/1009466.cif @@ -0,0 +1,159 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1009466 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1009466 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1009466 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Sections of ternary diagrams rare earths-indium-tin of R(In~1-x~Sn~x~)~3~ composition +; +_journal_coden_ASTM JTHEA9 +_journal_name_full 'J. Therm. Anal.' +_journal_year 1988 +_journal_volume 34 +_journal_page_first 519 +_journal_page_last 522 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.565 +_cell_length_b 4.565 +_cell_length_c 4.565 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.1 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1009466 + diff --git a/20240623_ErCoIn_nested/Er-In/1701135.cif b/20240623_ErCoIn_nested/Er-In/1701135.cif new file mode 100644 index 0000000..bc2e46c --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/1701135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1701135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1701135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1701135 +_database_code_PDF 04-008-2245 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the compounds RIn~3~ in rare earth metal-indium systems' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1964 +_journal_volume 9 +_journal_page_first 218 +_journal_page_last 220 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.559 +_cell_length_b 4.559 +_cell_length_c 4.559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.8 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1701135 + diff --git a/20240610_CN_12_14/1965503_CN12_anti.cif b/20240623_ErCoIn_nested/Er-In/1826128.cif similarity index 74% rename from 20240610_CN_12_14/1965503_CN12_anti.cif rename to 20240623_ErCoIn_nested/Er-In/1826128.cif index 6ec43a0..064407d 100644 --- a/20240610_CN_12_14/1965503_CN12_anti.cif +++ b/20240623_ErCoIn_nested/Er-In/1826128.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Ru # Ru # 1965503 # +# Er-In # Er2In # 1826128 # # # ############################################################################## # # @@ -18,34 +18,34 @@ # # ############################################################################## -data_1965503 -_audit_creation_date 2024-06-09 +data_1826128 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1965503 +#_database_code_PCD 1826128 _database_code_PDF ? # Entry summary -_chemical_formula_structural Ru -_chemical_formula_sum Ru +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Mg,hP2,194 -_chemical_formula_weight 101.1 +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 # Bibliographic data _publ_section_title -'Efficient overall water splitting in acid with anisotropic metal nanosheets' -_journal_coden_ASTM NCAOBW -_journal_name_full 'Nat. Commun.' -_journal_year 2021 -_journal_volume 12 -_journal_page_first 1 -_journal_page_last 9 +'Large reversible magnetocaloric effect in Er~2~In compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 2602 +_journal_page_last 2605 _journal_language English loop_ _publ_author_name @@ -56,13 +56,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 2.7037 -_cell_length_b 2.7037 -_cell_length_c 4.2783 +_cell_length_a 5.2909 +_cell_length_b 5.2909 +_cell_length_c 6.6373 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 27.1 +_cell_volume 160.9 _cell_formula_units_Z 2 _space_group_IT_number 194 _space_group_name_H-M_alt 'P 63/m m c' @@ -95,7 +95,8 @@ loop_ 24 'y, x, 1/2+z' loop_ _atom_type_symbol - Ru + Er + In loop_ _atom_site_label _atom_site_type_symbol @@ -105,14 +106,16 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Ru Ru 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 12.39 +_exptl_crystal_density_diffrn 9.27 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, synchrotron' +_cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device 'automatic diffractometer' @@ -127,5 +130,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1965503 +# End of data set 1826128 diff --git a/20240623_ErCoIn_nested/Er-In/1929933.cif b/20240623_ErCoIn_nested/Er-In/1929933.cif new file mode 100644 index 0000000..267f694 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/1929933.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1929933 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1929933 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1929933 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Low temperature properties of some RIn~3~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2009 +_journal_volume 472 +_journal_page_first 24 +_journal_page_last 29 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5658 +_cell_length_b 4.5658 +_cell_length_c 4.5658 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.2 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1929933 + diff --git a/20240623_ErCoIn_nested/Er-In/250382.cif b/20240623_ErCoIn_nested/Er-In/250382.cif new file mode 100644 index 0000000..2f5a74c --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/250382.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Er-In # ErIn3 # 250382 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250382 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250382 +_database_code_PDF 04-001-0267 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title 'Phases formed with tin and indium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 7 +_journal_page_last 19 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5644 +_cell_length_b 4.5644 +_cell_length_c 4.5644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.09 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature 298 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250382 + diff --git a/20240623_ErCoIn_nested/Er-In/250939.cif b/20240623_ErCoIn_nested/Er-In/250939.cif new file mode 100644 index 0000000..a125850 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/250939.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Er-In # Er5In3 # 250939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~5~ In~3~' +_chemical_formula_sum 'Er5 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mn~5~Si~3~,hP16,193 +_chemical_formula_weight 1180.8 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.889 +_cell_length_b 8.889 +_cell_length_c 6.558 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 448.75 +_cell_formula_units_Z 2 +_space_group_IT_number 193 +_space_group_name_H-M_alt 'P 63/m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, 1/2+z' + 6 '-x, -x+y, 1/2-z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, -z' + 11 '-y, -x, 1/2+z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, 1/2+z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, 1/2-z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, 1/2-z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 6 g 0.236 0 0.25 1 + In1 In 6 g 0.5991 0 0.25 1 + Er2 Er 4 d 0.333333 0.666667 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.74 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250939 + diff --git a/20240623_ErCoIn_nested/Er-In/250945.cif b/20240623_ErCoIn_nested/Er-In/250945.cif new file mode 100644 index 0000000..94547bf --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/250945.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 250945 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250945 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250945 +_database_code_PDF 04-001-0518 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250945 + diff --git a/20240623_ErCoIn_nested/Er-In/260048.cif b/20240623_ErCoIn_nested/Er-In/260048.cif new file mode 100644 index 0000000..eb758db --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/260048.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Er-In # Er2In # 260048 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260048 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260048 +_database_code_PDF 04-001-1697 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 +_chemical_melting_point 1503 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.298 +_cell_length_b 5.298 +_cell_length_c 6.644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.5 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260048 + diff --git a/20240623_ErCoIn_nested/Er-In/260049.cif b/20240623_ErCoIn_nested/Er-In/260049.cif new file mode 100644 index 0000000..5b36b6e --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/260049.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Er-In # ErIn3 # 260049 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260049 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260049 +_database_code_PDF 04-001-1698 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 +_chemical_melting_point 1363 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.553 +_cell_length_b 4.553 +_cell_length_c 4.553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.38 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.00 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260049 + diff --git a/20240623_ErCoIn_nested/Er-In/260732.cif b/20240623_ErCoIn_nested/Er-In/260732.cif new file mode 100644 index 0000000..48bb301 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/260732.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Er-In # Er2In # 260732 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260732 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260732 +_database_code_PDF 04-001-2327 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +'Crystal structure and magnetic properties of RE~2~In compounds' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1988 +_journal_volume 138 +_journal_page_first 123 +_journal_page_last 128 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.295 +_cell_length_b 5.295 +_cell_length_c 6.58 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 159.77 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260732 + diff --git a/20240623_ErCoIn_nested/Er-In/312219.cif b/20240623_ErCoIn_nested/Er-In/312219.cif new file mode 100644 index 0000000..c3f2abf --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/312219.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 312219 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_312219 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 312219 +_database_code_PDF 04-002-1649 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title 'Magnetic properties of Er~2~In' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1993 +_journal_volume 128 +_journal_page_first 267 +_journal_page_last 273 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 312219 + diff --git a/20240623_ErCoIn_nested/Er-In/450164.cif b/20240623_ErCoIn_nested/Er-In/450164.cif new file mode 100644 index 0000000..a9d53ab --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/450164.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Er-In # Er3In5 # 450164 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450164 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450164 +_database_code_PDF 04-002-9681 + +# Entry summary + +_chemical_formula_structural 'Er~3~ In~5~' +_chemical_formula_sum 'Er3 In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pu~3~Pd~5~,oS32,63 +_chemical_formula_weight 1075.9 + +# Bibliographic data + +_publ_section_title +'The R~3~In~6~ and R~3~Tl~5~ phases of the rare earths' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 45 +_journal_page_last 53 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.77 +_cell_length_b 7.955 +_cell_length_c 10.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 796.63 +_cell_formula_units_Z 4 +_space_group_IT_number 63 +_space_group_name_H-M_alt 'C m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, 1/2+z' + 4 '-x, y, 1/2-z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, 1/2+z' + 8 'x, y, 1/2-z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 g 0.2219 0.2863 0.25 1 + In2 In 8 f 0 0.3147 0.0490 1 + Er1 Er 8 e 0.2018 0 0 1 + In3 In 4 c 0 0.0254 0.25 1 + Er2 Er 4 c 0 0.6251 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450164 + diff --git a/20240623_ErCoIn_nested/Er-In/454412.cif b/20240623_ErCoIn_nested/Er-In/454412.cif new file mode 100644 index 0000000..73c7435 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/454412.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 454412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454412 +_database_code_PDF 04-003-3418 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Occurrence of multiaxial spin structures in the rare earth-indium~3~ cubic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 116 +_journal_page_first 159 +_journal_page_last 168 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.543 +_cell_length_b 4.543 +_cell_length_c 4.543 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 93.76 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.06 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454412 + diff --git a/20240623_ErCoIn_nested/Er-In/528234.cif b/20240623_ErCoIn_nested/Er-In/528234.cif new file mode 100644 index 0000000..b6d2a30 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/528234.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn rt # 528234 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528234 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528234 +_database_code_PDF 04-004-3415 + +# Entry summary + +_chemical_formula_structural 'Er In' +_chemical_formula_sum 'Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CsCl,cP2,221 +_chemical_formula_weight 282.1 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.745 +_cell_length_b 3.745 +_cell_length_c 3.745 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 52.52 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 1 b 0.5 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.92 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528234 + diff --git a/20240623_ErCoIn_nested/Er-In/528238.cif b/20240623_ErCoIn_nested/Er-In/528238.cif new file mode 100644 index 0000000..d5d4e87 --- /dev/null +++ b/20240623_ErCoIn_nested/Er-In/528238.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 528238 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528238 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528238 +_database_code_PDF 04-004-3419 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.563 +_cell_length_b 4.563 +_cell_length_c 4.563 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.01 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528238 + diff --git a/20240610_CN_12_14/1941929_CN14.cif b/20240623_ErCoIn_nested/Er-In/530289.cif similarity index 55% rename from 20240610_CN_12_14/1941929_CN14.cif rename to 20240623_ErCoIn_nested/Er-In/530289.cif index ee6f11b..5546017 100644 --- a/20240610_CN_12_14/1941929_CN14.cif +++ b/20240623_ErCoIn_nested/Er-In/530289.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Fe # Fe rt # 1941929 # +# Er-In # ErIn3 # 530289 # # # ############################################################################## # # @@ -18,36 +18,34 @@ # # ############################################################################## -data_1941929 -_audit_creation_date 2024-06-09 +data_530289 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1941929 -_database_code_PDF ? +#_database_code_PCD 530289 +_database_code_PDF 04-004-4882 # Entry summary -_chemical_formula_structural Fe -_chemical_formula_sum Fe +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type W,cI2,229 -_chemical_formula_weight 55.8 +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 # Bibliographic data _publ_section_title -; -Formation and decomposition of iron nitrides observed by in situ powder neutron diffraction and thermal analysis -; -_journal_coden_ASTM ZAACAB -_journal_name_full 'Z. Anorg. Allg. Chem.' -_journal_year 2014 -_journal_volume 640 -_journal_page_first 1265 -_journal_page_last 1274 +'Magnetic Susceptibilities of Rare-Earth-Indium Compounds: PIn~3~' +_journal_coden_ASTM JCPSA6 +_journal_name_full 'J. Chem. Phys.' +_journal_year 1969 +_journal_volume 50 +_journal_page_first 137 +_journal_page_last 141 _journal_language English loop_ _publ_author_name @@ -58,16 +56,16 @@ loop_ # Standardized crystallographic data -_cell_length_a 2.8914 -_cell_length_b 2.8914 -_cell_length_c 2.8914 +_cell_length_a 4.5636 +_cell_length_b 4.5636 +_cell_length_c 4.5636 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 -_cell_volume 24.2 -_cell_formula_units_Z 2 -_space_group_IT_number 229 -_space_group_name_H-M_alt 'I m -3 m' +_cell_volume 95.04 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' loop_ _space_group_symop_id _space_group_symop_operation_xyz @@ -119,57 +117,10 @@ loop_ 46 'z, x, y' 47 'z, y, -x' 48 'z, y, x' - 49 '1/2+x, 1/2+y, 1/2+z' - 50 '1/2-x, 1/2-y, 1/2-z' - 51 '1/2-x, 1/2-y, 1/2+z' - 52 '1/2-x, 1/2-z, 1/2-y' - 53 '1/2-x, 1/2-z, 1/2+y' - 54 '1/2-x, 1/2+y, 1/2-z' - 55 '1/2-x, 1/2+y, 1/2+z' - 56 '1/2-x, 1/2+z, 1/2-y' - 57 '1/2-x, 1/2+z, 1/2+y' - 58 '1/2-y, 1/2-x, 1/2-z' - 59 '1/2-y, 1/2-x, 1/2+z' - 60 '1/2-y, 1/2-z, 1/2-x' - 61 '1/2-y, 1/2-z, 1/2+x' - 62 '1/2-y, 1/2+x, 1/2-z' - 63 '1/2-y, 1/2+x, 1/2+z' - 64 '1/2-y, 1/2+z, 1/2-x' - 65 '1/2-y, 1/2+z, 1/2+x' - 66 '1/2-z, 1/2-x, 1/2-y' - 67 '1/2-z, 1/2-x, 1/2+y' - 68 '1/2-z, 1/2-y, 1/2-x' - 69 '1/2-z, 1/2-y, 1/2+x' - 70 '1/2-z, 1/2+x, 1/2-y' - 71 '1/2-z, 1/2+x, 1/2+y' - 72 '1/2-z, 1/2+y, 1/2-x' - 73 '1/2-z, 1/2+y, 1/2+x' - 74 '1/2+x, 1/2-y, 1/2-z' - 75 '1/2+x, 1/2-y, 1/2+z' - 76 '1/2+x, 1/2-z, 1/2-y' - 77 '1/2+x, 1/2-z, 1/2+y' - 78 '1/2+x, 1/2+y, 1/2-z' - 79 '1/2+x, 1/2+z, 1/2-y' - 80 '1/2+x, 1/2+z, 1/2+y' - 81 '1/2+y, 1/2-x, 1/2-z' - 82 '1/2+y, 1/2-x, 1/2+z' - 83 '1/2+y, 1/2-z, 1/2-x' - 84 '1/2+y, 1/2-z, 1/2+x' - 85 '1/2+y, 1/2+x, 1/2-z' - 86 '1/2+y, 1/2+x, 1/2+z' - 87 '1/2+y, 1/2+z, 1/2-x' - 88 '1/2+y, 1/2+z, 1/2+x' - 89 '1/2+z, 1/2-x, 1/2-y' - 90 '1/2+z, 1/2-x, 1/2+y' - 91 '1/2+z, 1/2-y, 1/2-x' - 92 '1/2+z, 1/2-y, 1/2+x' - 93 '1/2+z, 1/2+x, 1/2-y' - 94 '1/2+z, 1/2+x, 1/2+y' - 95 '1/2+z, 1/2+y, 1/2-x' - 96 '1/2+z, 1/2+y, 1/2+x' loop_ _atom_type_symbol - Fe + In + Er loop_ _atom_site_label _atom_site_type_symbol @@ -179,23 +130,20 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Fe Fe 2 a 0 0 0 1 + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.67 -_cell_measurement_temperature 872 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 1.86802 -_pd_proc_wavelength 1.86802 +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? -_diffrn_ambient_temperature 872 +_diffrn_ambient_temperature ? _diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'France, Grenoble, Institut Laue-Langevin ILL, D20' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 1.86802 +_diffrn_measurement_device_type 'Philips PW1050' +_diffrn_radiation_type 'X-rays, Cu Ka' _diffrn_reflns_number ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? @@ -208,5 +156,5 @@ _pd_proc_ls_proof_R_factor ? _pd_proc_ls_proof_wR_factor ? _refine_ls_R_I_factor ? -# End of data set 1941929 +# End of data set 530289 diff --git a/README.md b/README.md index 5b5cb11..4438cd7 100644 --- a/README.md +++ b/README.md @@ -135,6 +135,12 @@ pip install -r requirements.txt python main.py ``` +### To customize + +### Ternary diagram legend position + +### Histograms width and x axis min and max values + ## Tutorial > If you are new to Conda (Python package manager), I have written a tutorial for you here [Intro to Python package manager for beginners (Ft. Conda with Cheatsheet](https://bobleesj.github.io/tutorial/2024/02/26/intro-to-python-package-manager.html). @@ -148,14 +154,12 @@ python main.py ## Questions? -Please feel free to reach out via sl5400@columbia.edu for any questions - -## How to contribute or report a bug +Please feel free to reach out via sl5400@columbia.edu for any questions. -Please feel free to report an issue or contribute by making a new issue [here](https://github.com/bobleesj/cif-bond-analyzer/issues) ## Changelog += 20240623 - Implement CN bond fractions, refactor code, nested code. - 20240331 - Added integration test for JSON result verification. - 20240330 - Added sequential folder processing and customizable histogram generation. See [Pull #16](https://github.com/bobleesj/cif-bond-analyzer/pull/16). - 20240326 - Implemented automatic preprocessing and relocation of unsupported CIF files. diff --git a/core/configs/ternary.py b/core/configs/ternary.py new file mode 100644 index 0000000..454c437 --- /dev/null +++ b/core/configs/ternary.py @@ -0,0 +1,6 @@ +from enum import Enum + + +class TernaryConfig(Enum): + X_SHIFT = 0.0 + Y_SHIFT = 0.0 diff --git a/core/coordination/excel.py b/core/coordination/excel.py index d47e5b6..ec8541f 100644 --- a/core/coordination/excel.py +++ b/core/coordination/excel.py @@ -6,6 +6,7 @@ prompt_progress_finished, ) from core.coordination.util import compute_delta +from core.prompts.progress import prompt_file_saved def save_excel_for_connections( @@ -16,8 +17,9 @@ def save_excel_for_connections( in Excel format. """ # Create an Excel writer object + file_path = f"{output_dir}/CN_connections.xlsx" writer = pd.ExcelWriter( - f"{output_dir}/CN_connections.xlsx", + file_path, engine="openpyxl", ) file_count = cif_ensemble.file_count @@ -83,4 +85,4 @@ def save_excel_for_connections( # Save the Excel file writer._save() - print(f"Data successfully written {output_dir}.xlsx") + prompt_file_saved(file_path) diff --git a/core/prompts/intro.py b/core/prompts/intro.py index faefb84..3dfc3ee 100644 --- a/core/prompts/intro.py +++ b/core/prompts/intro.py @@ -60,3 +60,17 @@ def prompt_coordination_analysis_intro() -> None: """ ) click.echo(intro_prompt) + + +def prompt_plot_histograms_intro() -> None: + intro_prompt = textwrap.dedent( + """ + ============================PLOT HISTOGRAMS=========================== + Process for re-plotting histograms: + + Note: Folder must contain .json produced from Site Analysis. + Note: Customize bin size, min and max x-value in all histograms. + ====================================================================== + """ + ) + click.echo(intro_prompt) diff --git a/core/run/coordination_analysis.py b/core/run/coordination_analysis.py index b7bd889..dc61d67 100644 --- a/core/run/coordination_analysis.py +++ b/core/run/coordination_analysis.py @@ -16,7 +16,7 @@ def run_coordination(script_path): """ prompt_coordination_analysis_intro() - dir_names_with_cif = folder.get_cif_dir_paths(script_path) + dir_names_with_cif = folder.get_cif_dir_names(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_cif, ".cif" ) diff --git a/core/run/site_analysis.py b/core/run/site_analysis.py index e6ddfc9..aedeba4 100644 --- a/core/run/site_analysis.py +++ b/core/run/site_analysis.py @@ -23,7 +23,7 @@ def run_site_analysis(script_path): prompt_site_analysis_intro() # Which folders would you like to process? - dir_names_with_cif = folder.get_cif_dir_paths(script_path) + dir_names_with_cif = folder.get_cif_dir_names(script_path) selected_dirs = prompt.get_user_input_folder_processing( dir_names_with_cif, ".cif" ) diff --git a/core/system/ternary.py b/core/system/ternary.py index 5107261..b22c621 100644 --- a/core/system/ternary.py +++ b/core/system/ternary.py @@ -37,7 +37,6 @@ def draw_ternary_frame(v0, v1, v2): Draw the frame of a ternary diagram. """ # Triangle vertices - # Plotting the enhanced triangle plt.figure(figsize=(8, 7)) triangle = plt.Polygon( [v0, v1, v2], @@ -46,10 +45,8 @@ def draw_ternary_frame(v0, v1, v2): zorder=3, ) plt.gca().add_patch(triangle) - # Set new plot limits here - plt.xlim(-0.2, 1.2) # Extend x-axis limits - plt.ylim(-0.4, 1.0) # Extend y-axis limits - + plt.xlim(-0.2, 1.2) + plt.ylim(-0.4, 1.0) plt.tight_layout(pad=0.2) plt.gca().set_aspect("equal", adjustable="box") @@ -126,12 +123,14 @@ def draw_filled_edges(v0, v1, v2, fraction=0.02, alpha=1): color="blue", alpha=alpha, ) + filled_edge2 = plt.Polygon( [v1, p0_blue, p2_blue], closed=True, color="green", alpha=alpha, ) + filled_edge3 = plt.Polygon( [v2, p1_green, p2_green], closed=True, @@ -183,11 +182,11 @@ def draw_triangular_grid(v0, v1, v2, alpha, line_width, n_lines=10): ) -def draw_legend(bond_pairs_ordered, x_position): +def draw_legend(bond_pairs_ordered, x_shift, y_shift): """ Draw a legend on the ternary diagram to explain bond pairs. """ - legend_center_point = (0 + x_position, 0.8) + legend_center_point = (0 + x_shift, 0.8 + y_shift) legend_bond_label_font_size = 10 legend_radius = 0.06 diff --git a/core/system/ternary_handler.py b/core/system/ternary_handler.py index 25ba17d..b9d41ce 100644 --- a/core/system/ternary_handler.py +++ b/core/system/ternary_handler.py @@ -6,6 +6,7 @@ parse_bond_fractions_formulas, ) from core.prompts.progress import prompt_file_saved +from core.configs.ternary import TernaryConfig def draw_ternary_figure( @@ -34,10 +35,13 @@ def draw_ternary_figure( ) # Legend - ternary.draw_legend(bond_pairs_ordered, x_position=0.0) + ternary.draw_legend( + bond_pairs_ordered, + TernaryConfig.X_SHIFT.value, + TernaryConfig.Y_SHIFT.value, + ) # Vertex label - # Add vertex label using ternary formula ternary.add_vertex_labels(v0, v1, v2, RMX) """ diff --git a/core/util/folder.py b/core/util/folder.py index 1612e0a..887e8d8 100644 --- a/core/util/folder.py +++ b/core/util/folder.py @@ -4,27 +4,38 @@ import click -def get_cif_dir_paths(script_path): +def contains_cif_files(directory): """ - Return a list of directories containing .cif files. + Check if directory or its nested directories contain any .cif files. """ - dir_paths = [ - d + for root, dirs, files in os.walk(directory): + if any(file.endswith(".cif") for file in files): + return True + return False + + +def get_cif_dir_names(script_path): + """ + Return a list of directory names containing .cif files, excluding those + starting with 'tests'. Directory names are relative to the script_path. + """ + dir_names = [ + os.path.basename(d) for d in os.listdir(script_path) if os.path.isdir(os.path.join(script_path, d)) - and any( - file.endswith(".cif") - for file in os.listdir(os.path.join(script_path, d)) - ) + and not d.startswith( + "tests" + ) # Exclude directories starting with 'tests' + and contains_cif_files(os.path.join(script_path, d)) ] - if not dir_paths: + if not dir_names: print( - "No directories found in the current path containing .cif files!" + "No directories found in the current path containing .cif files." ) return [] # Return an empty list instead of None - return dir_paths + return dir_names def get_json_dir_names(script_path): @@ -85,7 +96,7 @@ def get_dir_paths_with_two_or_three_elements_nested(script_path): and file count. """ # List all directories under the script path that contain .cif files, including nested folders - dir_paths = get_cif_dir_paths(script_path) + dir_paths = get_cif_dir_names(script_path) biarny_ternary_dir_paths = {} for dir_path in dir_paths: diff --git a/plot-histogram.py b/plot-histogram.py index cd46891..1324e01 100644 --- a/plot-histogram.py +++ b/plot-histogram.py @@ -1,11 +1,13 @@ import os -import time import json import click from click import echo - from core.site import histogram -from core.util import folder, prompt +from core.util import prompt, folder + + +from core.prompts.progress import prompt_folder_progress +from core.prompts.intro import prompt_plot_histograms_intro def plot_histogram(): @@ -13,9 +15,9 @@ def plot_histogram(): Produce histogram sheets and single histograms """ - click.echo("Starting the histogram plotting process...") + prompt_plot_histograms_intro() # 1. Customize the bin width if needed - echo("\nWould you like to customize the histogram width?") + echo("Would you like to customize the histogram width?") is_custom_design = click.confirm("(Default: Y)", default=True) if is_custom_design: @@ -29,7 +31,7 @@ def plot_histogram(): ) bin_width = click.prompt( - "(3/3) Enter the bin width (default is 0.10 Å)", + "(3/3) Enter the bin width", type=float, ) @@ -48,7 +50,7 @@ def plot_histogram(): # 3. Plot for idx, dir_name in enumerate(selected_dirs.values(), start=1): dir_path = os.path.join(script_path, dir_name, "output") - prompt.echo_folder_progress(idx, dir_name, num_selected_dirs) + prompt_folder_progress(idx, dir_name, num_selected_dirs) element_pair_dict = None site_pair_dict = None @@ -57,7 +59,7 @@ def plot_histogram(): "_site_pairs.json" ): json_file_path = os.path.join(dir_path, file_name) - echo(f"Processing {json_file_path}") + echo(f"Processing {os.path.basename(json_file_path)}") with open(json_file_path, "r") as json_file: data = json.load(json_file) @@ -94,7 +96,8 @@ def plot_histogram(): distances, "histogram_element_pair", ) - echo("\nCongratulations! All histograms generated.") + + echo("\nCongratulations! All histograms are re-generated.") if __name__ == "__main__": diff --git a/requirements.txt b/requirements.txt index 70ca11d..81785f9 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,5 +6,4 @@ openpyxl==3.1.2 pandas==2.2.1 scipy==1.12.0 sympy==1.12 -cifkit==0.20 -pyvista==0.43.9 \ No newline at end of file +cifkit==0.22 \ No newline at end of file diff --git a/tests/conftest.py b/tests/conftest.py deleted file mode 100644 index 6bbe149..0000000 --- a/tests/conftest.py +++ /dev/null @@ -1,26 +0,0 @@ -# conftest.py -import pytest - -""" -Test system analysis -""" - - -@pytest.fixture -def is_single_binary_json_path(): - return "tests/data/binary_single_type/binary_single_type.json" - - -@pytest.fixture -def is_double_binary_json_path(): - return "tests/data/binary_double_type/updated.json" - - -@pytest.fixture -def is_binary_ternary_combined_json_path(): - return "tests/data/binary_ternary_combined_type/updated.json" - - -@pytest.fixture -def is_ternary_json_path(): - return "tests/data/ternary_type/ternary.json" diff --git a/tests/core/coordination/test_coordination.py b/tests/core/coordination/test_coordination.py deleted file mode 100644 index 7f9219e..0000000 --- a/tests/core/coordination/test_coordination.py +++ /dev/null @@ -1,9 +0,0 @@ -from core.run import coordination_analysis as CA -import pytest - - -@pytest.mark.slow -def test_coordination_analysis_run(): - dir_path = "20240616_cifkit_test" - include_nested_files = False - CA.process_each_folder(dir_path, include_nested_files) diff --git a/tests/core/site/test_site.py b/tests/core/site/test_site.py deleted file mode 100644 index 967558a..0000000 --- a/tests/core/site/test_site.py +++ /dev/null @@ -1,221 +0,0 @@ -import pytest -from cifkit import CifEnsemble -from core.run.site_analysis import generate_site_analysis_data -import json -import os -import shutil - - -@pytest.mark.slow -def test_run_site_without_nested_files(): - generate_site_analysis_data( - ["tests/data/site_test"], add_nested_files=False - ) - output_directory = "tests/data/site_test/output" - with open( - os.path.join(output_directory, "site_test_element_pairs.json"), "r" - ) as file: - element_pairs = json.load(file) - assert element_pairs == { - "Co-Co": { - "250361": [ - { - "dist": 2.529, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2", - } - ], - "1644636": [ - { - "dist": 2.49, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - "1644635": [ - { - "dist": 2.516, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - }, - "Er-Co": { - "250361": [ - { - "dist": 2.966, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2", - } - ], - "1644636": [ - { - "dist": 2.926, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - "1644635": [ - { - "dist": 2.949, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - }, - } - shutil.rmtree(output_directory) - - -@pytest.mark.slow -def test_run_site_with_nested_files(): - generate_site_analysis_data( - ["tests/data/site_test"], add_nested_files=True - ) - output_directory = "tests/data/site_test/output" - with open( - os.path.join(output_directory, "site_test_element_pairs.json"), "r" - ) as file: - element_pairs = json.load(file) - assert element_pairs == { - "Co-Co": { - "250361": [ - { - "dist": 2.529, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2", - } - ], - "1644636": [ - { - "dist": 2.49, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - "1644635": [ - { - "dist": 2.516, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - }, - "Er-Co": { - "250361": [ - { - "dist": 2.966, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2", - } - ], - "1644636": [ - { - "dist": 2.926, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - "1644635": [ - { - "dist": 2.949, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2", - } - ], - }, - "Sm-Sm": { - "1120297": [ - { - "dist": 3.582, - "mixing": "full_occupancy", - "formula": "Sm", - "tag": "rt", - "structure": "Sm", - } - ] - }, - } - shutil.rmtree(output_directory) - - -@pytest.mark.slow -def test_single_file(): - generate_site_analysis_data( - ["tests/core/site/cifs/single_file_1955204"], add_nested_files=False - ) - """ - ('Co4', 'Co4') 2.274 (Good) - ('Co1', 'Co2') 2.46 (Good) - ('Co1', 'Co1') 2.404 (Good) - ('Co1', 'Co3') 2.404 (???) - ('Co2', 'Er1') 2.776 - ('Co2', 'Er2') 2.775 - """ - - """ - Co1 Co3 2.404 - Co2 Co3 2.46 - Co3 Co1 2.404 - Co4 Co4 2.274 - Er1 Co2 2.776 - Er2 Co2 2.775 - """ - - output_directory = "tests/core/site/cifs/single_file_1955204/output" - - with open( - os.path.join( - output_directory, "single_file_1955204_element_pairs.json" - ), - "r", - ) as file: - element_pairs = json.load(file) - assert element_pairs == { - "Co-Co": { - "1955204": [ - { - "dist": 2.274, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17", - } - ] - }, - "Er-Co": { - "1955204": [ - { - "dist": 2.775, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17", - } - ] - }, - } diff --git a/tests/core/system/test_system.py b/tests/core/system/test_system.py deleted file mode 100644 index d80c77e..0000000 --- a/tests/core/system/test_system.py +++ /dev/null @@ -1,58 +0,0 @@ -import os -import pytest -from cifkit import CifEnsemble -from core.run.system_analysis import conduct_system_analysis -from cifkit.utils.folder import check_file_exists -import shutil - -# @pytest.mark.now -# def test_conduct_system_analysis_binary(): -# dir_path = "tests/data/system/20240611_binary_2_unique_elements" -# conduct_system_analysis(dir_path) - - -# @pytest.mark.now -# def test_conduct_system_analysis_nested(): -# dir_path = "tests/data/system/20240621_nested_binary_2_unique_elements" -# conduct_system_analysis(dir_path) - - -# @pytest.mark.now -# def test_conduct_system_analysis_ternary(): -# dir_path = "tests/data/system/20240612_ternary_only" -# conduct_system_analysis(dir_path) - - -# @pytest.mark.now -# def test_conduct_system_analysis_ternary_binary_combined(): -# dir_path = "tests/data/system/20240611_ternary_binary_combined" -# conduct_system_analysis(dir_path) - - -# @pytest.mark.now -# def test_conduct_system_analysis_ternary_binary_combined_big(): -# dir_path = "tests/data/system/20240611_binary_3_unique_elements" -# conduct_system_analysis(dir_path) -# # assert False - - -@pytest.mark.now -def test_conduct_system_analysis_ternary_binary_combined_big(): - base_dir = "tests/data/system/20240531_ErCoIn_ternary_binary" - output_dir = os.path.join(base_dir, "output", "system_analysis") - is_CN_used = False - use_existing_json = True - conduct_system_analysis(base_dir, is_CN_used, use_existing_json) - - required_files = [ - "color_map_overall.png", - "ternary.png", - "composite_ternary_1.png", - "composite_binary_2.png", - ] - - for file_name in required_files: - file_path = os.path.join(output_dir, file_name) - assert check_file_exists(file_path) - - shutil.rmtree(os.path.join(base_dir, "output")) diff --git a/tests/core/test_coordination.py b/tests/core/test_coordination.py new file mode 100644 index 0000000..68acbed --- /dev/null +++ b/tests/core/test_coordination.py @@ -0,0 +1,42 @@ +import os +import json +import shutil +from core.run import coordination_analysis as CA +from cifkit.utils.folder import check_file_exists +import pytest +from os.path import join + + +@pytest.fixture +def paths(): + base_dir = "tests/data/no_json/20240611_binary_2_unique_elements" + output_path = join(base_dir, "output") + json_path = join(output_path, "coordination", "CN_connections.json") + excel_path = join(output_path, "coordination", "CN_connections.xlsx") + return base_dir, output_path, json_path, excel_path + + +def assert_json_key(json_path, expected_count) -> bool: + with open(json_path, "r") as file: + data = json.load(file) + return len(data.keys()) == expected_count + + +@pytest.mark.slow +def test_coordination_analysis_run(paths): + base_dir, output_path, json_path, excel_path = paths + include_nested_files = False + CA.process_each_folder(base_dir, include_nested_files) + assert assert_json_key(json_path, 2) + assert check_file_exists(excel_path) + shutil.rmtree(output_path) + + +@pytest.mark.slow +def test_coordination_analysis_run_nested_files(paths): + include_nested_files = True + base_dir, output_path, json_path, excel_path = paths + CA.process_each_folder(base_dir, include_nested_files) + assert assert_json_key(json_path, 4) + assert check_file_exists(excel_path) + shutil.rmtree(output_path) diff --git a/tests/core/test_site.py b/tests/core/test_site.py new file mode 100644 index 0000000..579cba2 --- /dev/null +++ b/tests/core/test_site.py @@ -0,0 +1,216 @@ +import pytest +from cifkit.utils.folder import check_file_exists +from core.run.site_analysis import generate_site_analysis_data +import json +import shutil +from os.path import join +from jsondiff import diff + + +@pytest.fixture +def paths(): + base_path = "tests/data/no_json/20240611_ternary_binary_combined" + output_path = join(base_path, "output") + site_json_path = join( + output_path, + "20240611_ternary_binary_combined_site_pairs.json", + ) + + return base_path, output_path, site_json_path + + +def check_files_exists(output_path): + files_to_check = [ + "summary_element.txt", + "20240611_ternary_binary_combined_element_pairs.json", + "20240611_ternary_binary_combined_element_pairs.xlsx", + "20240611_ternary_binary_combined_site_pairs.json", + "20240611_ternary_binary_combined_site_pairs.xlsx", + "histogram_element_pair_1.png", + "histogram_site_pair_1.png", + "single_histogram/histogram_element_pair/Er-Co.png", + "single_histogram/histogram_site_pair/Er-Co.png", + ] + + # Check each file in the list + for file_name in files_to_check: + file_path = join(output_path, file_name) + assert check_file_exists(file_path) + + +@pytest.mark.slow +def test_run_site_without_nested_files(paths): + base_path, output_path, site_json_path = paths + add_nested_files = False + generate_site_analysis_data(base_path, add_nested_files) + + # Define expected JSON data + expected_data = { + "Er-Co": { + "1956508": [ + { + "dist": 2.799, + "mixing": "full_occupancy", + "formula": "Er3Co1.87In4", + "tag": "", + "structure": "Lu3Co2In4", + } + ] + }, + "Co-In": { + "1956508": [ + { + "dist": 2.687, + "mixing": "deficiency_without_atomic_mixing", + "formula": "Er3Co1.87In4", + "tag": "", + "structure": "Lu3Co2In4", + } + ], + "1300872_bi": [ + { + "dist": 2.615, + "mixing": "full_occupancy", + "formula": "CoIn3", + "tag": "", + "structure": "IrIn3", + }, + { + "dist": 2.6, + "mixing": "full_occupancy", + "formula": "CoIn3", + "tag": "", + "structure": "IrIn3", + }, + ], + }, + "In-In": { + "1956508": [ + { + "dist": 2.949, + "mixing": "full_occupancy", + "formula": "Er3Co1.87In4", + "tag": "", + "structure": "Lu3Co2In4", + } + ] + }, + } + + # Read actual JSON data from file and compare + with open(site_json_path, "r") as file: + actual_data = json.load(file) + differences = diff(actual_data, expected_data) + assert ( + not differences + ), f"JSON data does not match expected structure: {differences}" + # Cleanup + check_files_exists(output_path) + shutil.rmtree(output_path) + + +@pytest.mark.slow +def test_run_site_with_nested_files(paths): + base_path, output_path, json_path = paths + add_nested_files = True + generate_site_analysis_data(base_path, add_nested_files) + + # Define expected JSON data + expected_data = { + "Er-Co": { + "1956508": [ + { + "dist": 2.799, + "mixing": "full_occupancy", + "formula": "Er3Co1.87In4", + "tag": "", + "structure": "Lu3Co2In4", + } + ], + "250361": [ + { + "dist": 2.966, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2", + } + ], + }, + "Co-In": { + "1956508": [ + { + "dist": 2.687, + "mixing": "deficiency_without_atomic_mixing", + "formula": "Er3Co1.87In4", + "tag": "", + "structure": "Lu3Co2In4", + } + ], + "1300872_bi": [ + { + "dist": 2.615, + "mixing": "full_occupancy", + "formula": "CoIn3", + "tag": "", + "structure": "IrIn3", + }, + { + "dist": 2.6, + "mixing": "full_occupancy", + "formula": "CoIn3", + "tag": "", + "structure": "IrIn3", + }, + ], + "451623_bi": [ + { + "dist": 2.735, + "mixing": "full_occupancy", + "formula": "CoIn2", + "tag": "", + "structure": "Mg2Cu", + }, + { + "dist": 2.682, + "mixing": "full_occupancy", + "formula": "CoIn2", + "tag": "", + "structure": "Mg2Cu", + }, + ], + }, + "In-In": { + "1956508": [ + { + "dist": 2.949, + "mixing": "full_occupancy", + "formula": "Er3Co1.87In4", + "tag": "", + "structure": "Lu3Co2In4", + } + ] + }, + "Co-Co": { + "250361": [ + { + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2", + } + ] + }, + } + + # Read actual JSON data from file and compare + with open(json_path, "r") as file: + actual_data = json.load(file) + + differences = diff(actual_data, expected_data) + assert not differences + + # Cleanup + check_files_exists(output_path) + shutil.rmtree(output_path) diff --git a/tests/core/test_system.py b/tests/core/test_system.py new file mode 100644 index 0000000..df4c1ed --- /dev/null +++ b/tests/core/test_system.py @@ -0,0 +1,141 @@ +import os +import pytest +from os.path import join +from core.run.system_analysis import conduct_system_analysis +from cifkit.utils.folder import check_file_exists +import shutil + + +def check_files_exists(output_path, required_files): + # Check each file in the list + for file_name in required_files: + file_path = join(output_path, file_name) + assert check_file_exists(file_path) + + +""" +Use existing JSON, no CN +""" + + +@pytest.mark.slow +def test_SA_ternary_binary_combined_big_use_json(): + base_dir = "tests/data/with_json/20240623_ErCoIn_nested" + SA_dir = os.path.join(base_dir, "output", "system_analysis") + is_CN_used = False + use_existing_json = True + conduct_system_analysis(base_dir, is_CN_used, use_existing_json) + + required_files = [ + "color_map_overall.png", + "color_map_Co-Co.png", + "color_map_Co-In.png", + "composite_binary_1.png", + "composite_binary_2.png", + "composite_ternary_1.png", + "system_analysis_files.xlsx", + "system_analysis_main.xlsx", + "ternary.png", + ] + + check_files_exists(SA_dir, required_files) + shutil.rmtree(SA_dir) + + +@pytest.mark.slow +def test_SA_binary_2_unique_elements_use_json(): + base_dir = "tests/data/with_json/20240611_binary_2_unique_elements" + SA_dir = os.path.join(base_dir, "output", "system_analysis") + is_CN_used = False + use_existing_json = True + conduct_system_analysis(base_dir, is_CN_used, use_existing_json) + + required_files = [ + "composite_binary_1.png", + "binary_single.png", + "system_analysis_files.xlsx", + "system_analysis_main.xlsx", + ] + check_files_exists(SA_dir, required_files) + + +@pytest.mark.slow +def test_SA_ternary_only_use_json(): + base_dir = "tests/data/with_json/20240612_ternary_only" + SA_dir = os.path.join(base_dir, "output", "system_analysis") + is_CN_used = False + use_existing_json = True + conduct_system_analysis(base_dir, is_CN_used, use_existing_json) + + required_files = [ + "color_map_overall.png", + "color_map_Co-Co.png", + "color_map_Er-Er.png", + "composite_ternary_1.png", + "system_analysis_files.xlsx", + "system_analysis_main.xlsx", + "ternary.png", + ] + check_files_exists(SA_dir, required_files) + + +""" +Use CN +""" + + +@pytest.mark.slow +def test_SA_ternary_binary_combined_big_use_CN(): + base_dir = "tests/data/no_json/20240611_ternary_binary_combined" + SA_dir = os.path.join(base_dir, "output", "system_analysis") + is_CN_used = True + conduct_system_analysis(base_dir, is_CN_used, False) + + required_files = [ + "color_map_Co-Co_CN.png", + "color_map_overall_CN.png", + "composite_binary_1_CN.png", + "composite_ternary_1_CN.png", + "ternary_CN.png", + "system_analysis_files.xlsx", + "system_analysis_main.xlsx", + ] + + check_files_exists(SA_dir, required_files) + shutil.rmtree(SA_dir) + + +@pytest.mark.slow +def test_SA_binary_2_unique_elements_use_CN(): + base_dir = "tests/data/no_json/20240611_binary_2_unique_elements" + SA_dir = os.path.join(base_dir, "output", "system_analysis") + is_CN_used = True + conduct_system_analysis(base_dir, is_CN_used, False) + + required_files = [ + "composite_binary_1_CN.png", + "binary_single_CN.png", + "system_analysis_files.xlsx", + "system_analysis_main.xlsx", + ] + check_files_exists(SA_dir, required_files) + shutil.rmtree(SA_dir) + + +@pytest.mark.slow +def test_SA_ternary_only_use_CN(): + base_dir = "tests/data/no_json/20240612_ternary_only" + SA_dir = os.path.join(base_dir, "output", "system_analysis") + is_CN_used = True + conduct_system_analysis(base_dir, is_CN_used, False) + + required_files = [ + "color_map_overall_CN.png", + "color_map_Co-Co_CN.png", + "color_map_Er-Er_CN.png", + "composite_ternary_1_CN.png", + "system_analysis_files.xlsx", + "system_analysis_main.xlsx", + "ternary_CN.png", + ] + check_files_exists(SA_dir, required_files) diff --git a/tests/data/system/20240611_binary_2_unique_elements/1644636.cif b/tests/data/no_json/20240611_binary_2_unique_elements/1644636.cif similarity index 100% rename from tests/data/system/20240611_binary_2_unique_elements/1644636.cif rename to tests/data/no_json/20240611_binary_2_unique_elements/1644636.cif diff --git a/tests/data/system/20240611_binary_2_unique_elements/1955204.cif b/tests/data/no_json/20240611_binary_2_unique_elements/1955204.cif similarity index 100% rename from tests/data/system/20240611_binary_2_unique_elements/1955204.cif rename to tests/data/no_json/20240611_binary_2_unique_elements/1955204.cif diff --git a/tests/data/system/20240621_nested_binary_2_unique_elements/1644635.cif b/tests/data/no_json/20240611_binary_2_unique_elements/nested/1644635.cif similarity index 100% rename from tests/data/system/20240621_nested_binary_2_unique_elements/1644635.cif rename to tests/data/no_json/20240611_binary_2_unique_elements/nested/1644635.cif diff --git a/tests/data/system/20240611_binary_2_unique_elements/250361.cif b/tests/data/no_json/20240611_binary_2_unique_elements/nested/250361.cif similarity index 100% rename from tests/data/system/20240611_binary_2_unique_elements/250361.cif rename to tests/data/no_json/20240611_binary_2_unique_elements/nested/250361.cif diff --git a/tests/data/system/20240611_ternary_binary_combined/1300872_bi.cif b/tests/data/no_json/20240611_ternary_binary_combined/1300872_bi.cif similarity index 100% rename from tests/data/system/20240611_ternary_binary_combined/1300872_bi.cif rename to tests/data/no_json/20240611_ternary_binary_combined/1300872_bi.cif diff --git a/tests/data/no_json/20240611_ternary_binary_combined/1956508.cif b/tests/data/no_json/20240611_ternary_binary_combined/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/tests/data/no_json/20240611_ternary_binary_combined/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/tests/data/system/20240611_ternary_binary_combined/250361.cif b/tests/data/no_json/20240611_ternary_binary_combined/nested/250361.cif similarity index 100% rename from tests/data/system/20240611_ternary_binary_combined/250361.cif rename to tests/data/no_json/20240611_ternary_binary_combined/nested/250361.cif diff --git a/tests/data/system/20240611_ternary_binary_combined/451623_bi.cif b/tests/data/no_json/20240611_ternary_binary_combined/nested/451623_bi.cif similarity index 100% rename from tests/data/system/20240611_ternary_binary_combined/451623_bi.cif rename to tests/data/no_json/20240611_ternary_binary_combined/nested/451623_bi.cif diff --git a/tests/data/no_json/20240612_ternary_only/1000761.cif b/tests/data/no_json/20240612_ternary_only/1000761.cif new file mode 100644 index 0000000..98d4c13 --- /dev/null +++ b/tests/data/no_json/20240612_ternary_only/1000761.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1000761 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1000761 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1000761 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~2~ In~4~' +_chemical_formula_sum 'Co2 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1078.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds +; +_journal_coden_ASTM DANND6 +_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' +_journal_year 1989 +_journal_volume ? +_journal_issue 2 +_journal_page_first 37 +_journal_page_last 39 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.85 +_cell_length_b 7.85 +_cell_length_c 3.583 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 191.2 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 3 k 0.2949 0.2517 0.5 1 + In1 In 3 j 0.0744 0.4094 0 1 + In2 In 1 e 0.666667 0.333333 0 1 + Co1 Co 1 d 0.333333 0.666667 0.5 1 + Co2 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1000761 + diff --git a/tests/data/no_json/20240612_ternary_only/1840445.cif b/tests/data/no_json/20240612_ternary_only/1840445.cif new file mode 100644 index 0000000..6458dc4 --- /dev/null +++ b/tests/data/no_json/20240612_ternary_only/1840445.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1840445 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1840445 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1840445 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3108.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds +; +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2021 +_journal_volume 130 +_journal_page_first 1 +_journal_page_last 7 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.264 +_cell_length_b 21.388 +_cell_length_c 3.5727 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1090 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.104 0.263 0.5 1 + In2 In 8 q 0.15 0.071 0.5 1 + Co Co 8 q 0.342 0.101 0.5 1 + Er1 Er 8 p 0.246 0.17 0 1 + Er2 Er 4 i 0 0.16 0 1 + Er3 Er 4 i 0 0.374 0 1 + Er4 Er 4 g 0.31 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'PANalytical Empyrean' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 65 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 130 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0439 + +# End of data set 1840445 + diff --git a/tests/data/with_json/20240611_binary_2_unique_elements/1644635.cif b/tests/data/with_json/20240611_binary_2_unique_elements/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/tests/data/with_json/20240611_binary_2_unique_elements/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/tests/data/system/20240621_nested_binary_2_unique_elements/1644636.cif b/tests/data/with_json/20240611_binary_2_unique_elements/1644636.cif similarity index 100% rename from tests/data/system/20240621_nested_binary_2_unique_elements/1644636.cif rename to tests/data/with_json/20240611_binary_2_unique_elements/1644636.cif diff --git a/tests/data/system/20240611_ternary_binary_combined/1955204.cif b/tests/data/with_json/20240611_binary_2_unique_elements/1955204.cif similarity index 100% rename from tests/data/system/20240611_ternary_binary_combined/1955204.cif rename to tests/data/with_json/20240611_binary_2_unique_elements/1955204.cif diff --git a/tests/data/system/20240621_nested_binary_2_unique_elements/250361.cif b/tests/data/with_json/20240611_binary_2_unique_elements/250361.cif similarity index 100% rename from tests/data/system/20240621_nested_binary_2_unique_elements/250361.cif rename to tests/data/with_json/20240611_binary_2_unique_elements/250361.cif diff --git a/tests/data/with_json/20240612_ternary_only/1000761.cif b/tests/data/with_json/20240612_ternary_only/1000761.cif new file mode 100644 index 0000000..98d4c13 --- /dev/null +++ b/tests/data/with_json/20240612_ternary_only/1000761.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1000761 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1000761 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1000761 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~2~ In~4~' +_chemical_formula_sum 'Co2 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1078.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds +; +_journal_coden_ASTM DANND6 +_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' +_journal_year 1989 +_journal_volume ? +_journal_issue 2 +_journal_page_first 37 +_journal_page_last 39 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.85 +_cell_length_b 7.85 +_cell_length_c 3.583 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 191.2 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 3 k 0.2949 0.2517 0.5 1 + In1 In 3 j 0.0744 0.4094 0 1 + In2 In 1 e 0.666667 0.333333 0 1 + Co1 Co 1 d 0.333333 0.666667 0.5 1 + Co2 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1000761 + diff --git a/tests/data/with_json/20240612_ternary_only/1840445.cif b/tests/data/with_json/20240612_ternary_only/1840445.cif new file mode 100644 index 0000000..6458dc4 --- /dev/null +++ b/tests/data/with_json/20240612_ternary_only/1840445.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1840445 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1840445 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1840445 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3108.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds +; +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2021 +_journal_volume 130 +_journal_page_first 1 +_journal_page_last 7 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.264 +_cell_length_b 21.388 +_cell_length_c 3.5727 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1090 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.104 0.263 0.5 1 + In2 In 8 q 0.15 0.071 0.5 1 + Co Co 8 q 0.342 0.101 0.5 1 + Er1 Er 8 p 0.246 0.17 0 1 + Er2 Er 4 i 0 0.16 0 1 + Er3 Er 4 i 0 0.374 0 1 + Er4 Er 4 g 0.31 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'PANalytical Empyrean' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 65 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 130 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0439 + +# End of data set 1840445 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1000761.cif b/tests/data/with_json/20240623_ErCoIn_nested/1000761.cif new file mode 100644 index 0000000..98d4c13 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1000761.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1000761 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1000761 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1000761 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~2~ In~4~' +_chemical_formula_sum 'Co2 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1078.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure of the Lu~3~Co~2-x~In~4~ (x= 0.13) compound and relative compounds +; +_journal_coden_ASTM DANND6 +_journal_name_full 'Dopov. Akad. Nauk Ukr. RSR, Ser. B' +_journal_year 1989 +_journal_volume ? +_journal_issue 2 +_journal_page_first 37 +_journal_page_last 39 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.85 +_cell_length_b 7.85 +_cell_length_c 3.583 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 191.2 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 3 k 0.2949 0.2517 0.5 1 + In1 In 3 j 0.0744 0.4094 0 1 + In2 In 1 e 0.666667 0.333333 0 1 + Co1 Co 1 d 0.333333 0.666667 0.5 1 + Co2 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1000761 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1140826.cif b/tests/data/with_json/20240623_ErCoIn_nested/1140826.cif new file mode 100644 index 0000000..ab92b15 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1140826.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1140826 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1140826 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1140826 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +'The crystal structure of new ternary rare-earth rich indides RE~8~CoIn~3~' +_journal_coden_ASTM ICCI12 +_journal_name_full +'Abstr. 12th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2013 +_journal_volume ? +_journal_page_first 114 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.1 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 6 c 0.1639 0.8361 0.245 1 + Er1 Er 6 c 0.465 0.535 0.002 1 + Er2 Er 6 c 0.8294 0.1706 0.215 1 + Er3 Er 2 b 0.333333 0.666667 0.379 1 + Co1 Co 2 b 0.333333 0.666667 0.778 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1140826 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1229705.cif b/tests/data/with_json/20240623_ErCoIn_nested/1229705.cif new file mode 100644 index 0000000..c2d20e2 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1229705.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1229705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1229705 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1229705 +_database_code_PDF 04-019-1655 + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3109.0 + +# Bibliographic data + +_publ_section_title +; +R~11~Co~4~In~9~ (R= Gd, Tb, Dy, Ho, Er) - The first representatives of Nd~11~Pd~4~In~9~ structure type in R-Co-In systems +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2012 +_journal_volume 53 +_journal_page_first 127 +_journal_page_last 132 +_journal_language Ukrainian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.257 +_cell_length_b 21.4 +_cell_length_c 3.568 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1088.6 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.10262 0.26486 0.5 1 + In2 In 8 q 0.14713 0.07025 0.5 1 + Co1 Co 8 q 0.34731 0.1012 0.5 1 + Er1 Er 8 p 0.2405 0.17214 0 1 + Er2 Er 4 i 0 0.16091 0 1 + Er3 Er 4 i 0 0.37218 0 1 + Er4 Er 4 g 0.30755 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1229705 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1233938.cif b/tests/data/with_json/20240623_ErCoIn_nested/1233938.cif new file mode 100644 index 0000000..99b8650 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1233938.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1233938 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1233938 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1233938 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM ICCIC6 +_journal_name_full +'Abstr. 6th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 1995 +_journal_volume ? +_journal_page_first 72 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.232 +_cell_length_b 13.232 +_cell_length_c 9.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1595.6 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er4 Er 8 j 0.0462 0.0462 0.2335 1 + Co3 Co 8 j 0.0948 0.0948 0.6004 1 + In5 In 8 j 0.6178 0.6178 0.0899 1 + Co2 Co 8 i 0.25 0.0273 0.0895 1 + In3 In 8 i 0.25 0.0831 0.4062 1 + Er3 Er 8 i 0.25 0.5276 0.733 1 + In4 In 8 i 0.25 0.6346 0.2655 1 + In1 In 8 h 0.403 0.597 0.5 1 + In2 In 8 g 0.3793 0.6207 0 1 + Er1 Er 2 c 0.25 0.25 0.1401 1 + Er2 Er 2 c 0.25 0.25 0.6688 1 + Co1 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type DRON-4.07 +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0296 + +# End of data set 1233938 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1234747.cif b/tests/data/with_json/20240623_ErCoIn_nested/1234747.cif new file mode 100644 index 0000000..ff0fdb3 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1234747.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er8CoIn3 # 1234747 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234747 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234747 +_database_code_PDF 04-022-0674 + +# Entry summary + +_chemical_formula_structural 'Er~8~ Co In~3~' +_chemical_formula_sum 'Co Er8 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pr~8~CoGa~3~,hP24,186 +_chemical_formula_weight 1741.5 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 10.2374 +_cell_length_b 10.2374 +_cell_length_c 6.8759 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 624.08 +_cell_formula_units_Z 2 +_space_group_IT_number 186 +_space_group_name_H-M_alt 'P 63 m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, 1/2+z' + 5 '-x, -y, 1/2+z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, 1/2+z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, 1/2+z' + 12 'y, x, 1/2+z' +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 6 c 0.1637 0.8363 0.258 1 + Er1 Er 6 c 0.4676 0.5324 0.016 1 + Er2 Er 6 c 0.8233 0.1767 0.222 1 + Er3 Er 2 b 0.333333 0.666667 0.398 1 + Co Co 2 b 0.333333 0.666667 0.796 1 + Er4 Er 2 a 0 0 0.0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADI P' +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 55 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 110 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0434 +_pd_proc_ls_proof_wR_factor 0.0489 +_refine_ls_R_I_factor 0.0292 + +# End of data set 1234747 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1234749.cif b/tests/data/with_json/20240623_ErCoIn_nested/1234749.cif new file mode 100644 index 0000000..05b4b2b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1234749.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er-In # ErCo2.68In0.32 # 1234749 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234749 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234749 +_database_code_PDF 04-020-2183 + +# Entry summary + +_chemical_formula_structural 'Er Co~2.68~ In~0.32~' +_chemical_formula_sum 'Co2.68 Er In0.32' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 361.9 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.17 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Co1A Co 18 h 0.5002 0.4998 0.0829 0.893 +In1B In 18 h 0.5002 0.4998 0.0829 0.107 +Er1 Er 6 c 0 0 0.1414 1 +Co2A Co 6 c 0 0 0.3336 0.893 +In2B In 6 c 0 0 0.3336 0.107 +Co3A Co 3 b 0 0 0.5 0.893 +In3B In 3 b 0 0 0.5 0.107 +Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.46 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234749 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1634753.cif b/tests/data/with_json/20240623_ErCoIn_nested/1634753.cif new file mode 100644 index 0000000..1b50a8c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1634753.cif @@ -0,0 +1,133 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1634753 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1634753 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1634753 +_database_code_PDF 04-019-3728 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +; +Magnetic and transport properties of RCoIn~5~ (R= Pr, Nd) and RCoGa~5~ (R= Tb-Tm) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2006 +_journal_volume 307 +_journal_page_first 301 +_journal_page_last 307 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.1845 +_cell_length_b 4.1845 +_cell_length_c 6.7539 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 118.3 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.312 1 + In2 In 1 c 0.5 0.5 0 1 + Co1 Co 1 b 0 0 0.5 1 + Er1 Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 11.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1634753 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1710931.cif b/tests/data/with_json/20240623_ErCoIn_nested/1710931.cif new file mode 100644 index 0000000..f060601 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1710931.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Co-Er-In # ErCoIn5 # 1710931 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1710931 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1710931 +_database_code_PDF 04-012-3303 + +# Entry summary + +_chemical_formula_structural 'Er Co In~5~' +_chemical_formula_sum 'Co Er In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type HoCoGa~5~,tP7,123 +_chemical_formula_weight 800.3 + +# Bibliographic data + +_publ_section_title +'Synthesis, Structure and Magnetism of ErCoIn~5~' +_journal_coden_ASTM MRSPDH +_journal_name_full 'Mater. Res. Soc. Symp. Proc.' +_journal_year 2005 +_journal_volume 848 +_journal_page_first 121 +_journal_page_last 126 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.54 +_cell_length_b 4.54 +_cell_length_c 7.397 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 152.5 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 4 i 0 0.5 0.30474 1 + In1 In 1 c 0.5 0.5 0 1 + Co Co 1 b 0 0 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.72 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 298(2) +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Nonius KAPPA' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 753 +_diffrn_reflns_theta_min 2.75 +_diffrn_reflns_theta_max 29.88 +_exptl_absorpt_coefficient_mu 34.670 +_exptl_absorpt_correction_type yes +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.0254 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1710931 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1803318.cif b/tests/data/with_json/20240623_ErCoIn_nested/1803318.cif new file mode 100644 index 0000000..36dfbc6 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1803318.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co2In3 # 1803318 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803318 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803318 +_database_code_PDF 04-008-5411 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~2~ In~3~' +_chemical_formula_sum 'Co2 Er14 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~14~Co~2~In~3~,tP76,137 +_chemical_formula_weight 2804.0 + +# Bibliographic data + +_publ_section_title +; +Crystal structures of the compounds R~14~Co~2~In~3~ (R= Y, Gd, Tb, Dy, Ho, Er, Tm, Lu) +; +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1992 +_journal_volume 37 +_journal_page_first 178 +_journal_page_last 180 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.413 +_cell_length_b 9.413 +_cell_length_c 22.793 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2019.6 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 16 h 0.0625 0.0658 0.3955 1 + Er2 Er 8 g 0.25 0.0603 0.0314 1 + In1 In 8 g 0.25 0.0907 0.6445 1 + Co1 Co 8 g 0.25 0.5354 0.3114 1 + Er3 Er 8 g 0.25 0.5467 0.1955 1 + Er4 Er 8 g 0.25 0.5595 0.5155 1 + Er5 Er 8 f 0.5612 0.4388 0.25 1 + Er6 Er 4 d 0.25 0.25 0.2873 1 + Er7 Er 4 c 0.75 0.25 0.1457 1 + In2 In 4 c 0.75 0.25 0.5928 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.22 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803318 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1803512.cif b/tests/data/with_json/20240623_ErCoIn_nested/1803512.cif new file mode 100644 index 0000000..62953a6 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1803512.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er10Co9In20 # 1803512 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1803512 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1803512 +_database_code_PDF 04-008-5521 + +# Entry summary + +_chemical_formula_structural 'Er~10~ Co~9~ In~20~' +_chemical_formula_sum 'Co9 Er10 In20' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~10~Ni~9~In~20~,tP78,129 +_chemical_formula_weight 4499.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of R~10~Co~9~In~20~ (R= Er, Tm, Lu) compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 280 +_journal_page_first 199 +_journal_page_last 203 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 13.253 +_cell_length_b 13.253 +_cell_length_c 9.078 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1594.5 +_cell_formula_units_Z 2 +_space_group_IT_number 129 +_space_group_name_H-M_alt 'P 4/n m m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, z' + 7 '1/2-y, x, z' + 8 '-y, -x, -z' + 9 '-y, 1/2+x, -z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, -z' + 14 '1/2+y, 1/2+x, -z' + 15 'y, 1/2-x, z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 j 0.0462 0.0462 0.2334 1 + Co1 Co 8 j 0.0948 0.0948 0.6003 1 + In1 In 8 j 0.618 0.618 0.0899 1 + Co2 Co 8 i 0.25 0.0272 0.0899 1 + In2 In 8 i 0.25 0.0824 0.406 1 + Er2 Er 8 i 0.25 0.5277 0.7324 1 + In3 In 8 i 0.25 0.6346 0.2659 1 + In4 In 8 h 0.4036 0.5964 0.5 1 + In5 In 8 g 0.3793 0.6207 0 1 + Er3 Er 2 c 0.25 0.25 0.1382 1 + Er4 Er 2 c 0.25 0.25 0.6696 1 + Co3 Co 2 b 0.75 0.25 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1803512 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1814810.cif b/tests/data/with_json/20240623_ErCoIn_nested/1814810.cif new file mode 100644 index 0000000..1f0a542 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1814810.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er-In # Er14Co3In3 # 1814810 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1814810 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1814810 +_database_code_PDF 04-013-9175 + +# Entry summary + +_chemical_formula_structural 'Er~14~ Co~3~ In~3~' +_chemical_formula_sum 'Co2.89 Er13.83 In3.10' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~14~Co~3~In~2.7~,tP80,137 +_chemical_formula_weight 2862.9 + +# Bibliographic data + +_publ_section_title +'A single crystal study of RE~14~Co~3~In~3~ (RE= Y, Tb, Dy, Ho, Er)' +_journal_coden_ASTM ZNBSEN +_journal_name_full 'Z. Naturforsch., B: J. Chem. Sci.' +_journal_year 2006 +_journal_volume 61 +_journal_page_first 23 +_journal_page_last 28 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.41 +_cell_length_b 9.41 +_cell_length_c 22.742 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 2013.8 +_cell_formula_units_Z 4 +_space_group_IT_number 137 +_space_group_name_H-M_alt 'P 42/n m c (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2-y, z' + 3 '1/2-x, y, z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2-y, 1/2-x, 1/2+z' + 7 '1/2-y, x, 1/2+z' + 8 '-y, -x, 1/2-z' + 9 '-y, 1/2+x, 1/2-z' + 10 '1/2+x, -y, -z' + 11 '1/2+x, 1/2+y, -z' + 12 'x, 1/2-y, z' + 13 '1/2+y, -x, 1/2-z' + 14 '1/2+y, 1/2+x, 1/2-z' + 15 'y, 1/2-x, 1/2+z' + 16 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er7 Er 16 h 0.06284 0.06662 0.39495 1 +Er6 Er 8 g 0.25 0.06066 0.03266 1 +In2 In 8 g 0.25 0.0901 0.64526 1 +Co1 Co 8 g 0.25 0.5328 0.3122 0.91 +Er3 Er 8 g 0.25 0.54687 0.1953 1 +Er4 Er 8 g 0.25 0.56014 0.5156 1 +Er5 Er 8 f 0.56196 0.43804 0.25 1 +Er2 Er 4 d 0.25 0.25 0.28601 1 +Co2 Co 4 d 0.25 0.25 0.448 1 +Er13A Er 4 c 0.75 0.25 0.14542 0.83(2) +In13B In 4 c 0.75 0.25 0.14542 0.17(2) +In13A In 4 c 0.75 0.25 0.59339 0.93(3) +Co13B Co 4 c 0.75 0.25 0.59339 0.07(3) + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 29132 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 36 +_exptl_absorpt_coefficient_mu 63.3 +_exptl_absorpt_correction_type numerical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 65 +_refine_ls_number_reflns 2450 +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt 0.135 + +# End of data set 1814810 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1818414.cif b/tests/data/with_json/20240623_ErCoIn_nested/1818414.cif new file mode 100644 index 0000000..a4ff59d --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1818414.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Co-Er-In # Er6Co2.19In0.81 # 1818414 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1818414 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1818414 +_database_code_PDF 04-015-3197 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~2.19~ In~0.81~' +_chemical_formula_sum 'Co2.18 Er6 In0.82' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~2~Ga,oI36,71 +_chemical_formula_weight 1225.6 + +# Bibliographic data + +_publ_section_title +'Syntheses and Structure of Er~6~Co~2.19(1)~In~0.81(1)~' +_journal_coden_ASTM MOCMB7 +_journal_name_full 'Monatsh. Chem.' +_journal_year 2007 +_journal_volume 138 +_journal_page_first 101 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.343 +_cell_length_b 9.364 +_cell_length_c 9.854 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 862.1 +_cell_formula_units_Z 4 +_space_group_IT_number 71 +_space_group_name_H-M_alt 'I m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, 1/2+z' + 10 '1/2-x, 1/2-y, 1/2-z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, 1/2+z' + 14 '1/2+x, 1/2-y, 1/2-z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' +loop_ + _atom_type_symbol + Er + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +Er1 Er 8 n 0.28517 0.18704 0 1 +Er2 Er 8 m 0.30039 0 0.3154 1 +Er3 Er 8 l 0 0.20469 0.2292 1 +Co1 Co 4 j 0.5 0 0.1132 1 +Co3 Co 4 g 0 0.3738 0 1 +In2 In 2 c 0.5 0.5 0 1 +In13A In 2 a 0 0 0 0.64(1) +Co13B Co 2 a 0 0 0 0.36(1) + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.44 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used 25 +_diffrn_ambient_temperature 295 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS II' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 6494 +_diffrn_reflns_theta_min 3 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 64.0 +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 35 +_refine_ls_number_reflns 892 +_refine_ls_R_factor_gt 0.0250 +_refine_ls_wR_factor_gt 0.0540 + +# End of data set 1818414 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1840445.cif b/tests/data/with_json/20240623_ErCoIn_nested/1840445.cif new file mode 100644 index 0000000..6458dc4 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1840445.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er-In # Er11Co4In9 # 1840445 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1840445 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1840445 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~11~ Co~4~ In~9~' +_chemical_formula_sum 'Co4 Er11 In9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Nd~11~Pd~4~In~9~,oS48,65 +_chemical_formula_weight 3108.9 + +# Bibliographic data + +_publ_section_title +; +Crystal structure and magnetic properties of R~11~Co~4~In~9~ (R= Tb, Dy, Ho and Er) compounds +; +_journal_coden_ASTM IERME5 +_journal_name_full Intermetallics +_journal_year 2021 +_journal_volume 130 +_journal_page_first 1 +_journal_page_last 7 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 14.264 +_cell_length_b 21.388 +_cell_length_c 3.5727 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1090 +_cell_formula_units_Z 2 +_space_group_IT_number 65 +_space_group_name_H-M_alt 'C m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, z' + 8 'x, y, -z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, z' + 12 '1/2-x, 1/2+y, -z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, z' + 16 '1/2+x, 1/2+y, -z' +loop_ + _atom_type_symbol + In + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 q 0.104 0.263 0.5 1 + In2 In 8 q 0.15 0.071 0.5 1 + Co Co 8 q 0.342 0.101 0.5 1 + Er1 Er 8 p 0.246 0.17 0 1 + Er2 Er 4 i 0 0.16 0 1 + Er3 Er 4 i 0 0.374 0 1 + Er4 Er 4 g 0.31 0 0 1 + In3 In 2 c 0.5 0 0.5 1 + Er5 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'PANalytical Empyrean' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 5 +_diffrn_reflns_theta_max 65 +_pd_proc_2theta_range_min 10 +_pd_proc_2theta_range_max 130 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor 0.0439 + +# End of data set 1840445 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1920543.cif b/tests/data/with_json/20240623_ErCoIn_nested/1920543.cif new file mode 100644 index 0000000..71ecf61 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1920543.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Co-Er-In # Er2CoIn8 # 1920543 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1920543 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1920543 +_database_code_PDF 04-022-6747 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co In~8~' +_chemical_formula_sum 'Co Er2 In8' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~2~CoGa~8~,tP11,123 +_chemical_formula_weight 1312.0 + +# Bibliographic data + +_publ_section_title +; +Crystalline structures of compounds RCoIn~5~ (R= Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R~2~CoIn~8~ (R= Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1989 +_journal_volume ? +_journal_issue 1 +_journal_page_first 213 +_journal_page_last 215 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.56 +_cell_length_b 4.56 +_cell_length_c 11.958 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 248.6 +_cell_formula_units_Z 1 +_space_group_IT_number 123 +_space_group_name_H-M_alt 'P 4/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, y, -z' + 5 '-x, y, z' + 6 '-y, -x, -z' + 7 '-y, -x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 'x, -y, -z' + 11 'x, -y, z' + 12 'x, y, -z' + 13 'y, -x, -z' + 14 'y, -x, z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 4 i 0 0.5 0.1189 1 + In2 In 2 h 0.5 0.5 0.2933 1 + Er1 Er 2 g 0 0 0.3093 1 + In3 In 2 e 0 0.5 0.5 1 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.76 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1920543 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1925389.cif b/tests/data/with_json/20240623_ErCoIn_nested/1925389.cif new file mode 100644 index 0000000..8787f65 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1925389.cif @@ -0,0 +1,213 @@ +############################################################################## +# # +# Co-Er-In # ErCo4In # 1925389 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1925389 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1925389 +_database_code_PDF 04-022-6842 + +# Entry summary + +_chemical_formula_structural 'Er Co~4~ In' +_chemical_formula_sum 'Co4 Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~4~Sn,cF24,216 +_chemical_formula_weight 517.8 + +# Bibliographic data + +_publ_section_title +; +New ternary compounds with indium, rare-earth and 3d metals with MgCu~4~Sn and ZrNiAl type structure +; +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 1988 +_journal_volume 29 +_journal_page_first 32 +_journal_page_last 34 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.049 +_cell_length_b 7.049 +_cell_length_c 7.049 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 4 +_space_group_IT_number 216 +_space_group_name_H-M_alt 'F -4 3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, z' + 3 '-x, -z, y' + 4 '-x, y, -z' + 5 '-x, z, -y' + 6 '-y, -x, z' + 7 '-y, -z, x' + 8 '-y, x, -z' + 9 '-y, z, -x' + 10 '-z, -x, y' + 11 '-z, -y, x' + 12 '-z, x, -y' + 13 '-z, y, -x' + 14 'x, -y, -z' + 15 'x, -z, -y' + 16 'x, z, y' + 17 'y, -x, -z' + 18 'y, -z, -x' + 19 'y, x, z' + 20 'y, z, x' + 21 'z, -x, -y' + 22 'z, -y, -x' + 23 'z, x, y' + 24 'z, y, x' + 25 'x, 1/2+y, 1/2+z' + 26 '-x, 1/2-y, 1/2+z' + 27 '-x, 1/2-z, 1/2+y' + 28 '-x, 1/2+y, 1/2-z' + 29 '-x, 1/2+z, 1/2-y' + 30 '-y, 1/2-x, 1/2+z' + 31 '-y, 1/2-z, 1/2+x' + 32 '-y, 1/2+x, 1/2-z' + 33 '-y, 1/2+z, 1/2-x' + 34 '-z, 1/2-x, 1/2+y' + 35 '-z, 1/2-y, 1/2+x' + 36 '-z, 1/2+x, 1/2-y' + 37 '-z, 1/2+y, 1/2-x' + 38 'x, 1/2-y, 1/2-z' + 39 'x, 1/2-z, 1/2-y' + 40 'x, 1/2+z, 1/2+y' + 41 'y, 1/2-x, 1/2-z' + 42 'y, 1/2-z, 1/2-x' + 43 'y, 1/2+x, 1/2+z' + 44 'y, 1/2+z, 1/2+x' + 45 'z, 1/2-x, 1/2-y' + 46 'z, 1/2-y, 1/2-x' + 47 'z, 1/2+x, 1/2+y' + 48 'z, 1/2+y, 1/2+x' + 49 '1/2+x, y, 1/2+z' + 50 '1/2-x, -y, 1/2+z' + 51 '1/2-x, -z, 1/2+y' + 52 '1/2-x, y, 1/2-z' + 53 '1/2-x, z, 1/2-y' + 54 '1/2-y, -x, 1/2+z' + 55 '1/2-y, -z, 1/2+x' + 56 '1/2-y, x, 1/2-z' + 57 '1/2-y, z, 1/2-x' + 58 '1/2-z, -x, 1/2+y' + 59 '1/2-z, -y, 1/2+x' + 60 '1/2-z, x, 1/2-y' + 61 '1/2-z, y, 1/2-x' + 62 '1/2+x, -y, 1/2-z' + 63 '1/2+x, -z, 1/2-y' + 64 '1/2+x, z, 1/2+y' + 65 '1/2+y, -x, 1/2-z' + 66 '1/2+y, -z, 1/2-x' + 67 '1/2+y, x, 1/2+z' + 68 '1/2+y, z, 1/2+x' + 69 '1/2+z, -x, 1/2-y' + 70 '1/2+z, -y, 1/2-x' + 71 '1/2+z, x, 1/2+y' + 72 '1/2+z, y, 1/2+x' + 73 '1/2+x, 1/2+y, z' + 74 '1/2-x, 1/2-y, z' + 75 '1/2-x, 1/2-z, y' + 76 '1/2-x, 1/2+y, -z' + 77 '1/2-x, 1/2+z, -y' + 78 '1/2-y, 1/2-x, z' + 79 '1/2-y, 1/2-z, x' + 80 '1/2-y, 1/2+x, -z' + 81 '1/2-y, 1/2+z, -x' + 82 '1/2-z, 1/2-x, y' + 83 '1/2-z, 1/2-y, x' + 84 '1/2-z, 1/2+x, -y' + 85 '1/2-z, 1/2+y, -x' + 86 '1/2+x, 1/2-y, -z' + 87 '1/2+x, 1/2-z, -y' + 88 '1/2+x, 1/2+z, y' + 89 '1/2+y, 1/2-x, -z' + 90 '1/2+y, 1/2-z, -x' + 91 '1/2+y, 1/2+x, z' + 92 '1/2+y, 1/2+z, x' + 93 '1/2+z, 1/2-x, -y' + 94 '1/2+z, 1/2-y, -x' + 95 '1/2+z, 1/2+x, y' + 96 '1/2+z, 1/2+y, x' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 e 0.625 0.625 0.625 1 + In1 In 4 c 0.25 0.25 0.25 1 + Er1 Er 4 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1925389 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/1956508.cif b/tests/data/with_json/20240623_ErCoIn_nested/1956508.cif new file mode 100644 index 0000000..a472512 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/1956508.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er-In # Er3Co2In4 # 1956508 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1956508 +_audit_creation_date 2024-03-05 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1956508 +_database_code_PDF 04-025-9886 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co~1.87~ In~4~' +_chemical_formula_sum 'Co1.87 Er3 In4' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~3~Co~2~In~4~,hP9,174 +_chemical_formula_weight 1071.3 + +# Bibliographic data + +_publ_section_title +'Nature of magnetic properties in R~3~Co~1.87~In~4~ where R= Ho, Er and Tm' +_journal_coden_ASTM PHTRDP +_journal_name_full 'Phase Transitions' +_journal_year 2018 +_journal_volume 91 +_journal_page_first 111 +_journal_page_last 117 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.8424 +_cell_length_b 7.8424 +_cell_length_c 3.5798 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 190.7 +_cell_formula_units_Z 1 +_space_group_IT_number 174 +_space_group_name_H-M_alt 'P -6' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-y, x-y, -z' + 5 '-y, x-y, z' + 6 'x, y, -z' +loop_ + _atom_type_symbol + Er + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er Er 3 k 0.2939 0.2494 0.5 1 + In2 In 3 j 0.0761 0.4127 0 1 + In1 In 1 e 0.666667 0.333333 0 1 + Co2 Co 1 d 0.333333 0.666667 0.5 0.87 + Co1 Co 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +PANalytical X'Pert MPD +; +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.101 +_pd_proc_ls_proof_wR_factor 0.132 +_refine_ls_R_I_factor 0.077 + +# End of data set 1956508 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1152569.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1152569.cif new file mode 100644 index 0000000..f61179c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1152569.cif @@ -0,0 +1,148 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 1152569 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152569 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152569 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.2995 +_cell_length_b 9.4049 +_cell_length_c 17.858 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 890.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.49686 1 + In1 In 16 f 0.125 0.46466 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.61 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 1765 +_diffrn_reflns_theta_min 4.56 +_diffrn_reflns_theta_max 33.69 +_exptl_absorpt_coefficient_mu 27.4 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 17 +_refine_ls_number_reflns 300 +_refine_ls_R_factor_gt 0.0226 +_refine_ls_wR_factor_gt 0.0555 + +# End of data set 1152569 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1300872.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1300872.cif new file mode 100644 index 0000000..9f92ece --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1300872.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1300872 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1300872 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1300872 +_database_code_PDF 04-007-3555 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Structure, Chemical Bonding, and Properties of CoIn~3~, RhIn~3~, and IrIn~3~' +_journal_coden_ASTM ZAACAB +_journal_name_full 'Z. Anorg. Allg. Chem.' +_journal_year 1998 +_journal_volume 624 +_journal_page_first 244 +_journal_page_last 250 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8282 +_cell_length_b 6.8282 +_cell_length_c 7.0908 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.6 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.34548 0.34548 0.25519 1 + Co Co 4 f 0.15002 0.15002 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray faint' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Enraf-Nonius CAD4' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3500 +_diffrn_reflns_theta_min 2 +_diffrn_reflns_theta_max 35 +_exptl_absorpt_coefficient_mu 25.29 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 16 +_refine_ls_number_reflns 397 +_refine_ls_R_factor_gt 0.0422 +_refine_ls_wR_factor_gt 0.0407 + +# End of data set 1300872 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1410412.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1410412.cif new file mode 100644 index 0000000..3a7658a --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1410412.cif @@ -0,0 +1,132 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1410412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1410412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1410412 +_database_code_PDF 04-010-4722 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +Variations of the FeGa~3~ Structure Type in the Systems CoIn~3-x~Zn~x~ and CoGa~3-x~Zn~x~ +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2002 +_journal_volume 165 +_journal_page_first 100 +_journal_page_last 110 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.8343 +_cell_length_b 6.8343 +_cell_length_c 7.0922 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.3 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 j 0.3454 0.3454 0.2551 1 + Co Co 4 f 0.15 0.15 0 1 + In1 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour 'gray silver' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Siemens SMART' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 3109 +_diffrn_reflns_theta_min 4.15 +_diffrn_reflns_theta_max 31.5 +_exptl_absorpt_coefficient_mu 25.237 +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters ? +_refine_ls_number_reflns 275 +_refine_ls_R_factor_gt 0.0287 +_refine_ls_wR_factor_gt 0.0605 + +# End of data set 1410412 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1538436.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1538436.cif new file mode 100644 index 0000000..5727361 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/1538436.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-In # CoIn3 # 1538436 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1538436 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1538436 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type RuIn~3~,tP16,118 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +; +The phase relations of the Co-Ni-In ternary system at 673 K and 873 K and magnetic properties of their compounds +; +_journal_coden_ASTM MATEG9 +_journal_name_full Materials +_journal_year 2020 +_journal_volume 13 +_journal_page_first 1 +_journal_page_last 22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.817 +_cell_length_b 6.817 +_cell_length_c 7.088 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 329.4 +_cell_formula_units_Z 4 +_space_group_IT_number 118 +_space_group_name_H-M_alt 'P -4 n 2' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2+z' + 3 '-x, -y, z' + 4 '1/2-y, 1/2-x, 1/2-z' + 5 '-y, x, -z' + 6 '1/2+x, 1/2-y, 1/2+z' + 7 '1/2+y, 1/2+x, 1/2-z' + 8 'y, -x, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 i 0.343 0.149 0.509 1 + Co1 Co 4 f 0.15 0.35 0.25 1 + In2 In 4 e 0 0 0.237 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_wavelength 1.5406 +_pd_proc_wavelength 1.5406 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1538436 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/261629.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/261629.cif new file mode 100644 index 0000000..aaa00c6 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/261629.cif @@ -0,0 +1,145 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 261629 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_261629 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 261629 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823(4) + +# Bibliographic data + +_publ_section_title 'Das Zweistoffsystem Kobalt-Indium' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1970 +_journal_volume 61 +_journal_page_first 342 +_journal_page_last 343 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.393 +_cell_length_b 9.218 +_cell_length_c 17.845 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 887.1 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 16 g 0.125 0.125 0.0415 1 + In1 In 16 g 0.125 0.125 0.49819 1 + Co2 Co 16 f 0.125 0.4586 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.64 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 261629 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/450249.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/450249.cif new file mode 100644 index 0000000..c705fd0 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/450249.cif @@ -0,0 +1,169 @@ +############################################################################## +# # +# Co-In # CoIn3 # 450249 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450249 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450249 +_database_code_PDF 04-002-9758 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Strukturelle Untersuchungen in den Systemen Iridium-Indium und Kobalt-Indium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 79 +_journal_page_first P1 +_journal_page_last P9 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.832 +_cell_length_b 6.832 +_cell_length_c 7.098 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 331.31 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 j 0.347 0.347 0.25 1 + Co1 Co 4 f 0.147 0.147 0 1 + In2 In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.09 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 11 + 1 1 0 4.835 2 + 1 1 1 3.991 8 + 0 0 2 3.548 5 + 0 2 0 3.418 0.5 + 1 2 0 3.055 46 + 1 1 2 2.86 60 + 1 2 1 2.807 0.5 + 0 2 2 2.46 55 + 2 2 0 2.415 26 + 1 2 2 2.316 100 + 2 2 1 2.287 7 + 0 1 3 2.238 0.5 + 0 3 1 2.168 20 + 1 3 0 2.161 79 + 1 1 3 2.124 5 + 2 2 2 1.997 13 + 2 3 0 1.894 0.5 + 1 3 2 1.843 0.5 + 2 3 1 1.83 0.5 + 0 0 4 1.775 34 + 0 4 0 1.708 5 + 2 2 3 1.691 5 + 2 3 2 1.672 12 + 1 4 0 1.657 13 + 3 3 0 1.611 11 + 0 4 2 1.539 48 + 1 2 4 1.534 33 + 2 4 0 1.528 29 + 1 4 2 1.501 27 + 3 3 2 1.467 37 + +# End of data set 450249 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/451606.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/451606.cif new file mode 100644 index 0000000..fe04c5c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/451606.cif @@ -0,0 +1,128 @@ +############################################################################## +# # +# Co-In # CoIn3 # 451606 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451606 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451606 +_database_code_PDF 04-003-0994 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type U~3~Si~2~,tP10,127 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'The crystal structure of stoichiometric CoIn~3~' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2926 +_journal_page_last 2929 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.83 +_cell_length_b 6.83 +_cell_length_c 3.547 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 165.46 +_cell_formula_units_Z 2 +_space_group_IT_number 127 +_space_group_name_H-M_alt 'P 4/m b m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, -z' + 3 '1/2-x, 1/2+y, z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2-x, -z' + 7 '1/2-y, 1/2-x, z' + 8 '-y, x, -z' + 9 '-y, x, z' + 10 '1/2+x, 1/2-y, -z' + 11 '1/2+x, 1/2-y, z' + 12 'x, y, -z' + 13 '1/2+y, 1/2+x, -z' + 14 '1/2+y, 1/2+x, z' + 15 'y, -x, -z' + 16 'y, -x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(1) In 4 h 0.1542 0.6542 0.5 1 + Co Co 4 g 0.6499 0.1499 0 0.5 + In(2) In 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number 194 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.062 +_refine_ls_wR_factor_gt ? + +# End of data set 451606 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/451623.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/451623.cif new file mode 100644 index 0000000..25aa5ae --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/451623.cif @@ -0,0 +1,146 @@ +############################################################################## +# # +# Co-In # CoIn2 rt # 451623 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451623 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451623 +_database_code_PDF 04-003-1005 + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mg~2~Cu,oF48,70 +_chemical_formula_weight 288.6 +_chemical_melting_point 823 + +# Bibliographic data + +_publ_section_title +'Intermetallic CoIn~2~, a representative of the CuMg~2~ structure type' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1975 +_journal_volume 31 +_journal_page_first 374 +_journal_page_last 378 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.282 +_cell_length_b 9.402 +_cell_length_c 17.846 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 886.26 +_cell_formula_units_Z 16 +_space_group_IT_number 70 +_space_group_name_H-M_alt 'F d d d (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -1/4+y, -1/4+z' + 6 'x, 1/4-y, 1/4-z' + 7 '-1/4+x, -y, -1/4+z' + 8 '-1/4+x, -1/4+y, -z' + 9 'x, 1/2+y, 1/2+z' + 10 '1/4-x, 3/4-y, 1/2+z' + 11 '1/4-x, 1/2+y, 3/4-z' + 12 '-x, 1/2-y, 1/2-z' + 13 '-x, 1/4+y, 1/4+z' + 14 'x, 3/4-y, 3/4-z' + 15 '-1/4+x, 1/2-y, 1/4+z' + 16 '-1/4+x, 1/4+y, 1/2-z' + 17 '1/2+x, y, 1/2+z' + 18 '3/4-x, 1/4-y, 1/2+z' + 19 '3/4-x, y, 3/4-z' + 20 '1/2-x, -y, 1/2-z' + 21 '1/2-x, -1/4+y, 1/4+z' + 22 '1/2+x, 1/4-y, 3/4-z' + 23 '1/4+x, -y, 1/4+z' + 24 '1/4+x, -1/4+y, 1/2-z' + 25 '1/2+x, 1/2+y, z' + 26 '3/4-x, 3/4-y, z' + 27 '3/4-x, 1/2+y, 1/4-z' + 28 '1/2-x, 1/2-y, -z' + 29 '1/2-x, 1/4+y, -1/4+z' + 30 '1/2+x, 3/4-y, 1/4-z' + 31 '1/4+x, 1/2-y, -1/4+z' + 32 '1/4+x, 1/4+y, -z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(2) In 16 g 0.125 0.125 0.0369 1 + Co Co 16 g 0.125 0.125 0.4971 1 + In(1) In 16 f 0.125 0.464 0.125 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 8.68(17) +_exptl_crystal_density_diffrn 8.65 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_wavelength 1.78892 +_pd_proc_wavelength 1.78892 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.7107 +_diffrn_reflns_number 399 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type spherical +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters 14 +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.068 +_refine_ls_wR_factor_gt ? + +# End of data set 451623 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/457677.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/457677.cif new file mode 100644 index 0000000..c107844 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/457677.cif @@ -0,0 +1,165 @@ +############################################################################## +# # +# Co-In # CoIn3 # 457677 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457677 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457677 +_database_code_PDF 04-003-6343 + +# Entry summary + +_chemical_formula_structural 'Co In~3~' +_chemical_formula_sum 'Co In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type IrIn~3~,tP16,136 +_chemical_formula_weight 403.4 + +# Bibliographic data + +_publ_section_title +'Crystal structure of the ordered phase CoIn~3~' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1977 +_journal_volume 22 +_journal_page_first 107 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.829 +_cell_length_b 6.829 +_cell_length_c 7.094 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 330.83 +_cell_formula_units_Z 4 +_space_group_IT_number 136 +_space_group_name_H-M_alt 'P 42/m n m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, 1/2+y, 1/2-z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, -y, z' + 6 '1/2-y, 1/2+x, 1/2-z' + 7 '1/2-y, 1/2+x, 1/2+z' + 8 '-y, -x, -z' + 9 '-y, -x, z' + 10 '1/2+x, 1/2-y, 1/2-z' + 11 '1/2+x, 1/2-y, 1/2+z' + 12 'x, y, -z' + 13 '1/2+y, 1/2-x, 1/2-z' + 14 '1/2+y, 1/2-x, 1/2+z' + 15 'y, x, -z' + 16 'y, x, z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In(i) In 8 j 0.3458 0.3458 0.25 1 + Co(f) Co 4 f 0.15 0.15 0 1 + In(e) In 4 c 0 0.5 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used 32 +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Fe Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.054 +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 0 1 1 4.92 10 + 1 1 1 3.992 8 + 1 2 0 3.054 40 + 1 1 2 2.859 58 + 0 2 2 2.46 44 + 2 2 0 2.415 13 + 1 2 2 2.315 100 + 2 2 1 2.286 2 + 0 1 3 2.234 2 + 0 3 1 2.168 59 + 1 3 0 2.16 ? + 2 2 2 1.996 5 + 0 0 4 1.773 16 + 0 4 0 1.707 2 + 2 2 3 1.689 2 + 2 3 2 1.671 3 + 1 4 0 1.656 3 + 1 4 1 1.613 5 + 0 4 2 1.538 33 + 1 2 4 1.534 ? + 1 4 2 1.501 11 + 2 4 1 1.493 ? + 3 3 2 1.466 16 + 2 2 4 1.429 4 + 1 3 4 1.371 26 + 3 4 0 1.366 ? + 1 1 5 1.361 ? + +# End of data set 457677 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Co-In/lt/1152570.cif b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/lt/1152570.cif new file mode 100644 index 0000000..eb5e07d --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Co-In/lt/1152570.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-In # CoIn2 lt # 1152570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1152570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1152570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Co In~2~' +_chemical_formula_sum 'Co In2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CoIn~2~,mS24,15 +_chemical_formula_weight 288.6 + +# Bibliographic data + +_publ_section_title +; +Peierls distortion of the cobalt chain in the low-temperature structure of CoIn~2~ +; +_journal_coden_ASTM ZKCMAJ +_journal_name_full 'Z. Kristallogr. - Cryst. Mater.' +_journal_year 2022 +_journal_volume 237 +_journal_page_first 239 +_journal_page_last 248 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.337 +_cell_length_b 5.2691 +_cell_length_c 10.0074 +_cell_angle_alpha 90 +_cell_angle_beta 117.803 +_cell_angle_gamma 90 +_cell_volume 435.5 +_cell_formula_units_Z 8 +_space_group_IT_number 15 +_space_group_name_H-M_alt 'C 1 2/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, y, 1/2-z' + 4 'x, -y, 1/2+z' + 5 '1/2+x, 1/2+y, z' + 6 '1/2-x, 1/2-y, -z' + 7 '1/2-x, 1/2+y, 1/2-z' + 8 '1/2+x, 1/2-y, 1/2+z' +loop_ + _atom_type_symbol + In + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In2 In 8 f 0.08489 0.1331 0.42616 1 + Co Co 8 f 0.13525 0.36633 0.00649 1 + In1 In 8 f 0.34198 0.11943 0.25431 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.80 +_cell_measurement_temperature 90 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 90 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE STADIVARI' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 7500 +_diffrn_reflns_theta_min 4.59 +_diffrn_reflns_theta_max 33.34 +_exptl_absorpt_coefficient_mu 28.1 +_exptl_absorpt_correction_type analytical +_computing_structure_solution 'charge flipping, Fourier synthesis' +_refine_ls_number_parameters 30 +_refine_ls_number_reflns 738 +_refine_ls_R_factor_gt 0.0162 +_refine_ls_wR_factor_gt 0.0362 + +# End of data set 1152570 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1007785.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1007785.cif new file mode 100644 index 0000000..9f240ef --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1007785.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1007785 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1007785 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1007785 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Representatives of the Th~2~Ni~17~ and Th~2~Zn~17~ structure types in the (Y,Tb-Lu)-Co-Ga systems +; +_journal_coden_ASTM ICCIC8 +_journal_name_full +'Abstr. 8th Int. Conf. Crystal Chem. Intermet. Compd.' +_journal_year 2002 +_journal_volume ? +_journal_page_first 78 +_journal_page_last ? +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.319 +_cell_length_b 8.319 +_cell_length_c 8.136 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1007785 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1014403.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1014403.cif new file mode 100644 index 0000000..a844112 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1014403.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1014403 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1014403 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1014403 +_database_code_PDF 04-013-0066 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Co magnetism and the order of the magnetic transition in Er~1-x~Gd~x~Co~2~ Laves phases +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2006 +_journal_volume 99 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1014403 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1023040.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1023040.cif new file mode 100644 index 0000000..c0d6d25 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1023040.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1023040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1023040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1023040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Effect of transition element substitution on the amorphization temperature in the ErCo~2~ C15 Laves compound +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1994 +_journal_volume 209 +_journal_page_first L5 +_journal_page_last L8 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1023040 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1122706.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1122706.cif new file mode 100644 index 0000000..9ba1080 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1122706.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1122706 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1122706 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1122706 +_database_code_PDF 04-013-0698 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Directional metal-hydrogen bonding in interstitial hydrides. III. Structural study of ErCo~3~D~x~ (0 <= x <= 4.3) +; +_journal_coden_ASTM JSSCBI +_journal_name_full 'J. Solid State Chem.' +_journal_year 2006 +_journal_volume 179 +_journal_page_first 1041 +_journal_page_last 1052 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.9781 +_cell_length_b 4.9781 +_cell_length_c 24.2459 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.503 0.497 0.08106 1 + Er2 Er 6 c 0 0 0.14016 1 + Co2 Co 6 c 0 0 0.3334 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.027 +_pd_proc_ls_proof_wR_factor 0.035 +_refine_ls_R_I_factor 0.049 + +# End of data set 1122706 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1142399.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1142399.cif new file mode 100644 index 0000000..56df5bd --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1142399.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142399 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142399 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142399 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1561 +_cell_length_b 7.1561 +_cell_length_c 7.1561 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0251 +_pd_proc_ls_proof_wR_factor 0.0319 +_refine_ls_R_I_factor ? + +# End of data set 1142399 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1142400.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1142400.cif new file mode 100644 index 0000000..baa9f31 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1142400.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1142400 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1142400 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1142400 +_database_code_PDF 04-021-0182 + +# Entry summary + +_chemical_formula_structural 'Er~0.97~ Co~2~' +_chemical_formula_sum 'Co2 Er0.95' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 280.1 + +# Bibliographic data + +_publ_section_title +; +Manipulation of the magnetic properties in Er~1-x~Co~2~ compounds by atomic vacancies +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2015 +_journal_volume 632 +_journal_page_first 30 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1473 +_cell_length_b 7.1473 +_cell_length_c 7.1473 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 0.951 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.19 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type PANalytical +_diffrn_radiation_type 'X-rays, Cu Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0148 +_pd_proc_ls_proof_wR_factor 0.0193 +_refine_ls_R_I_factor ? + +# End of data set 1142400 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1144392.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1144392.cif new file mode 100644 index 0000000..1382ecd --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1144392.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1144392 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1144392 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1144392 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +X-ray magnetic circular dichroism study of the decoupling of the magnetic ordering of the Er and Co sublattices in Er~1-x~Y~x~Co~2~ systems +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 11 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1144392 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1147836.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1147836.cif new file mode 100644 index 0000000..046d7a7 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1147836.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 1147836 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1147836 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1147836 +_database_code_PDF 04-025-2813 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.72~' +_chemical_formula_sum 'Co4.72 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1281.7 + +# Bibliographic data + +_publ_section_title +; +Tb~3~Pd~2~, Er~3~Pd~2~ and Er~6~Co~5-x~: Structural variations and bonding in rare-earth-richer binary intermetallics +; +_journal_coden_ASTM ACSCGG +_journal_name_full 'Acta Crystallogr. C' +_journal_year 2018 +_journal_volume 74 +_journal_page_first 991 +_journal_page_last 996 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.3625 +_cell_length_b 11.3625 +_cell_length_c 3.974 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.3 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 6 h 0.15906 0.4416 0.25 1 + Er2 Er 6 h 0.24691 0.22593 0.25 1 + Er1 Er 6 h 0.51457 0.13454 0.25 1 + Co3 Co 2 c 0.333333 0.666667 0.25 1 + Co5 Co 2 b 0 0 0 0.72 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.58 +_cell_measurement_temperature 293 +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_wavelength 0.71073 +_cell_measurement_reflns_used 8766 +_diffrn_ambient_temperature 293 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'STOE IPDS' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_radiation_wavelength 0.71073 +_diffrn_reflns_number 8766 +_diffrn_reflns_theta_min 2.07 +_diffrn_reflns_theta_max 29.61 +_exptl_absorpt_coefficient_mu 64.433 +_exptl_absorpt_correction_type empirical +_computing_structure_solution 'direct methods, Fourier synthesis' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 434 +_refine_ls_R_factor_gt 0.0355 +_refine_ls_wR_factor_gt 0.0813 + +# End of data set 1147836 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1216492.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1216492.cif new file mode 100644 index 0000000..64c5c32 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1216492.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1216492 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216492 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216492 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.322 +_cell_length_b 8.322 +_cell_length_c 8.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.3 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216492 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1216494.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1216494.cif new file mode 100644 index 0000000..11b992f --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1216494.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1216494 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1216494 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1216494 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +The Er-(Fe,Co)-(Ti,V) systems and hydrogenation properties of the ErFe~2-x~M~x~ (M= Ti, V, Cr, Mn, Co, Ni, Cu, Mo) alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2007 +_journal_volume 442 +_journal_page_first 17 +_journal_page_last 21 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1216494 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1228559.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1228559.cif new file mode 100644 index 0000000..6277bc7 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1228559.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1228559 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1228559 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1228559 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Low-temperature transport and crystallographic studies of Er(Co~1-x~Si~x~)~2~ and Er(Co~1-x~Ge~x~)~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2002 +_journal_volume 345 +_journal_page_first 54 +_journal_page_last 58 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.153 +_cell_length_b 7.153 +_cell_length_c 7.153 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1228559 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1234748.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1234748.cif new file mode 100644 index 0000000..a882038 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1234748.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1234748 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1234748 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1234748 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Phase equilibria in the Er-Co-In system and crystal structure of Er~8~CoIn~3~ compound +; +_journal_coden_ASTM CEJCAZ +_journal_name_full 'Cent. Eur. J. Chem.' +_journal_year 2013 +_journal_volume 11 +_journal_page_first 604 +_journal_page_last 609 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.99 +_cell_length_b 4.99 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 523.6 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.82 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1234748 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1241939.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1241939.cif new file mode 100644 index 0000000..a1947e4 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1241939.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1241939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1241939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1241939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydrogen sorption properties of some RM~2-x~M~x~' and RM~2-x~Al~x~ (R= Y, Gd, Tb, Er, Ho; M= Mn, Fe, Co, Ni) Laves phase ternary compounds +; +_journal_coden_ASTM CCACAA +_journal_name_full 'Croat. Chem. Acta' +_journal_year 2009 +_journal_volume 82 +_journal_page_first 469 +_journal_page_last 476 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1559 +_cell_length_b 7.1559 +_cell_length_c 7.1559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.4 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1241939 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350124.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350124.cif new file mode 100644 index 0000000..2e5d663 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350124.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co1.97 Er0.99' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.159 +_cell_length_b 7.159 +_cell_length_c 7.159 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.9 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.986 + Er Er 8 b 0.375 0.375 0.375 0.986 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350124 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350125.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350125.cif new file mode 100644 index 0000000..93babe3 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350125.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350125 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350125 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350125 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.96~ Co~2~' +_chemical_formula_sum 'Co1.97 Er0.96' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 278.4 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.987 + Er Er 8 b 0.375 0.375 0.375 0.957 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.10 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350125 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350126.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350126.cif new file mode 100644 index 0000000..bd907c9 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350126.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350126 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350126 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350126 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.94~ Co~2~' +_chemical_formula_sum 'Co1.98 Er0.94' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 275.1 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.988 + Er Er 8 b 0.375 0.375 0.375 0.936 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.98 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350126 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350127.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350127.cif new file mode 100644 index 0000000..c0fa4bb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350127.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350127 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350127 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350127 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.92~ Co~2~' +_chemical_formula_sum 'Co1.99 Er0.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 271.7 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.155 +_cell_length_b 7.155 +_cell_length_c 7.155 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.993 + Er Er 8 b 0.375 0.375 0.375 0.904 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350127 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350128.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350128.cif new file mode 100644 index 0000000..8c85345 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1350128.cif @@ -0,0 +1,313 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1350128 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1350128 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1350128 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~2~' +_chemical_formula_sum 'Co1.73 Er0.83' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 260.0 + +# Bibliographic data + +_publ_section_title +; +Large magnetocaloric entropy change in ferrimagnetic Er~1-x~Co~2~ systems at cryogenic temperatures: The role of erbium deficiency +; +_journal_coden_ASTM APAMFC +_journal_name_full 'Appl. Phys. A' +_journal_year 2021 +_journal_volume 127 +_journal_page_first 1 +_journal_page_last 15 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 0.865 + Er Er 8 b 0.375 0.375 0.375 0.832 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.45 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.54178 +_pd_proc_wavelength 1.54178 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Bruker AXS D8' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_radiation_wavelength 1.54178 +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 10 +_diffrn_reflns_theta_max 40 +_pd_proc_2theta_range_min 20 +_pd_proc_2theta_range_max 80 +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 1350128 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1421162.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1421162.cif new file mode 100644 index 0000000..66de110 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1421162.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 1421162 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1421162 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1421162 +_database_code_PDF 04-013-4430 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1636 + +# Bibliographic data + +_publ_section_title +'Single Crystal Structure Investigation of Some Phases in Er-Co-Si System' +_journal_coden_ASTM VLDUAB +_journal_name_full +'Visn. Lviv. Derzh. Univ., Ser. Khim.' +_journal_year 2006 +_journal_volume 47 +_journal_page_first 41 +_journal_page_last 46 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 35.91 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.2 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5006 0.4994 0.1096 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.0519 1 + Er2 Er 6 c 0 0 0.1486 1 + Co3 Co 6 c 0 0 0.2782 1 + Co4 Co 6 c 0 0 0.3882 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour 'gray dark' +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Mo Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3' +_diffrn_radiation_type 'X-rays, Mo Ka' +_diffrn_reflns_number ? +_diffrn_reflns_theta_min 4.77 +_diffrn_reflns_theta_max 25.12 +_exptl_absorpt_coefficient_mu 54.261 +_exptl_absorpt_correction_type 'analytical and empirical' +_computing_structure_solution 'direct methods' +_refine_ls_number_parameters 25 +_refine_ls_number_reflns 203 +_refine_ls_R_factor_gt 0.0483 +_refine_ls_wR_factor_gt 0.1219 + +# End of data set 1421162 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1531509.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1531509.cif new file mode 100644 index 0000000..6be37c6 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1531509.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1531509 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1531509 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1531509 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetoelastic anomalies of an Er~2~Co~17~ single crystal in high magnetic fields +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2011 +_journal_volume 83 +_journal_page_first 1 +_journal_page_last 9 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.121 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1531509 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1604832.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1604832.cif new file mode 100644 index 0000000..f7f21de --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1604832.cif @@ -0,0 +1,141 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1604832 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1604832 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1604832 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'High-field moment reorientation in Er~2~Co~17~' +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.314 +_cell_length_b 8.314 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.13 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1604832 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1607496.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1607496.cif new file mode 100644 index 0000000..5333aec --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1607496.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1607496 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1607496 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1607496 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Structure, magnetic and magnetothermal properties of the non-stoichiometric ErCo~2~Mn~x~ alloys +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2016 +_journal_volume 680 +_journal_page_first 359 +_journal_page_last 365 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.16 +_cell_length_b 7.16 +_cell_length_c 7.16 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.1 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1607496 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1611498.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1611498.cif new file mode 100644 index 0000000..a833b9d --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1611498.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1611498 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1611498 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1611498 +_database_code_PDF 04-008-0954 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Changeover in the order of the magnetic phase transition in the intermetallic compounds (Er~1-x~Tb~x~)Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1998 +_journal_volume 279 +_journal_page_first 117 +_journal_page_last 122 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.161 +_cell_length_b 7.161 +_cell_length_c 7.161 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1611498 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644632.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644632.cif new file mode 100644 index 0000000..5f11656 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644632.cif @@ -0,0 +1,309 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644632 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1115 +_cell_length_b 7.1115 +_cell_length_c 7.1115 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 359.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.53 +_cell_measurement_temperature 290 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0472 +_pd_proc_ls_proof_wR_factor 0.0521 +_refine_ls_R_I_factor ? + +# End of data set 1644632 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644633.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644633.cif new file mode 100644 index 0000000..e1b00c9 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644633.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644633 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644633 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644633 +_database_code_PDF 04-022-4080 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0713 +_cell_length_b 7.0713 +_cell_length_c 7.0713 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 353.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.71 +_cell_measurement_temperature 290 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0538 +_pd_proc_ls_proof_wR_factor 0.0603 +_refine_ls_R_I_factor ? + +# End of data set 1644633 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644634.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644634.cif new file mode 100644 index 0000000..c2133cb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1644634.cif @@ -0,0 +1,311 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1644634 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644634 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644634 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.0492 +_cell_length_b 7.0492 +_cell_length_c 7.0492 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 350.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.81 +_cell_measurement_temperature 290 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 290 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0573 +_pd_proc_ls_proof_wR_factor 0.0628 +_refine_ls_R_I_factor ? + +# End of data set 1644634 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1727244.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1727244.cif new file mode 100644 index 0000000..a9c6050 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1727244.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1727244 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1727244 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1727244 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Co magnetism and related phenomena in the Er(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1998 +_journal_volume 182 +_journal_page_first 143 +_journal_page_last 151 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1727244 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1729124.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1729124.cif new file mode 100644 index 0000000..04a4522 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1729124.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 1729124 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1729124 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1729124 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Temperature-induced itinerant-electron metamagnetism in intermetallic compounds RCo~3~ +; +_journal_coden_ASTM VMUFAO +_journal_name_full 'Vestn. Mosk. Univ., Ser. 3' +_journal_year 2011 +_journal_volume ? +_journal_issue 6 +_journal_page_first 19 +_journal_page_last 26 +_journal_language Russian +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.98 +_cell_length_b 4.98 +_cell_length_c 24.263 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.1 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.87 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1729124 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1802965.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1802965.cif new file mode 100644 index 0000000..4ea1028 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1802965.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1802965 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1802965 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1802965 +_database_code_PDF 04-008-5221 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetism and related phenomena in RE(Co~1-x~Si~x~)~2~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1997 +_journal_volume 262/263 +_journal_page_first 141 +_journal_page_last 146 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1802965 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1816808.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1816808.cif new file mode 100644 index 0000000..0187738 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1816808.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1816808 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1816808 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1816808 +_database_code_PDF 04-013-9985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Low-field magnetic-properties of ErCo~2~ intermetallic compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2006 +_journal_volume 424 +_journal_page_first 60 +_journal_page_last 66 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1553 +_cell_length_b 7.1553 +_cell_length_c 7.1553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.3 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1816808 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1819605.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1819605.cif new file mode 100644 index 0000000..dda0f8c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1819605.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819605 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819605 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819605 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Experimental evidence of pressure-induced suppression of the cobalt magnetic moment in ErCo~2~ +; +_journal_coden_ASTM PRBMDO +_journal_name_full +'Phys. Rev. B: Condens. Matter Mater. Phys.' +_journal_year 2007 +_journal_volume 75 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819605 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1819774.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1819774.cif new file mode 100644 index 0000000..703710e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1819774.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1819774 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1819774 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1819774 +_database_code_PDF 04-015-2451 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Measurement of pressure effects on the magnetic and the magnetocaloric properties of the intermetallic compounds DyCo~2~ and Er(Co~1-x~Si~x~)~2~ +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 2007 +_journal_volume 19 +_journal_page_first 1 +_journal_page_last 10 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.135 +_cell_length_b 7.135 +_cell_length_c 7.135 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.43 +_cell_measurement_temperature 295 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1819774 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1822246.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1822246.cif new file mode 100644 index 0000000..6b023a4 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1822246.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1822246 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1822246 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1822246 +_database_code_PDF 04-016-4845 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Isothermal section at 773 K of the Gd-Er-Co ternary system' +_journal_coden_ASTM IJMRFV +_journal_name_full 'Int. J. Mater. Res.' +_journal_year 2008 +_journal_volume 99 +_journal_page_first 257 +_journal_page_last 260 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1599 +_cell_length_b 7.1599 +_cell_length_c 7.1599 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 367 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.32 +_cell_measurement_temperature 300 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1822246 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1823158.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1823158.cif new file mode 100644 index 0000000..ede4a13 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1823158.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823158 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823158 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823158 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in Er(Co~1-x~Fe~x~)~2~ Laves phase: Magnetic measurements and Mossbauer spectroscopy study +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1578 +_cell_length_b 7.1578 +_cell_length_c 7.1578 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.7 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823158 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1823161.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1823161.cif new file mode 100644 index 0000000..7c352a3 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1823161.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1823161 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1823161 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1823161 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disorder in Ti doped ErCo~2~: High-magnetic-field study' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 2009 +_journal_volume 105 +_journal_page_first 1 +_journal_page_last 3 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1823161 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1825900.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1825900.cif new file mode 100644 index 0000000..cccd5fe --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1825900.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1825900 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1825900 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1825900 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behaviour and experimental study of the magnetocaloric effect in the pseudobinary Laves phase Er~1-x~Dy~x~Co~2~ +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 3907 +_journal_page_last 3912 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.2 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1825900 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1826964.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1826964.cif new file mode 100644 index 0000000..dac7c74 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1826964.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co17 rhom # 1826964 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1826964 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1826964 +_database_code_PDF 04-020-6377 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Zn~17~Th~2~,hR57,166 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structure, exchange interactions and magnetic anisotropy of Er~2~Co~17-x~Ga~x~ (x= 0-8) compounds +; +_journal_coden_ASTM JCOMEL +_journal_name_full 'J. Phys.: Condens. Matter' +_journal_year 1998 +_journal_volume 10 +_journal_page_first 4477 +_journal_page_last 4487 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.315 +_cell_length_b 8.315 +_cell_length_c 12.203 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 730.7 +_cell_formula_units_Z 3 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.16667 1 + Co2 Co 18 f 0.33333 0 0 1 + Co3 Co 9 d 0.5 0 0.5 1 + Co4 Co 6 c 0 0 0.097 1 + Er1 Er 6 c 0 0 0.33333 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1826964 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1828421.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1828421.cif new file mode 100644 index 0000000..46d17e3 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1828421.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828421 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828421 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828421 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic disordered in Ti doped ErCo~2~ alloys: Griffiths-like behavior' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2012 +_journal_volume 324 +_journal_page_first 3313 +_journal_page_last 3322 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_wavelength 1.5418 +_pd_proc_wavelength 1.5418 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828421 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1828453.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1828453.cif new file mode 100644 index 0000000..6458f60 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1828453.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1828453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1828453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1828453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Itinerant-electron metamagnetism of magnetocaloric material ErCo~2~ and their borides +; +_journal_coden_ASTM JPCSDZ +_journal_name_full 'J. Phys. Conf. Ser.' +_journal_year 2012 +_journal_volume 400 +_journal_page_first 1 +_journal_page_last 4 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.124 +_cell_length_b 7.124 +_cell_length_c 7.124 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.48 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1828453 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1952570.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1952570.cif new file mode 100644 index 0000000..4f17d87 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1952570.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1952570 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1952570 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1952570 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic and magnetocaloric properties of Er(Co~1-x~Fe~x~)~2~ intermetallic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2017 +_journal_volume 439 +_journal_page_first 269 +_journal_page_last 276 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1952570 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1955106.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1955106.cif new file mode 100644 index 0000000..8aceebf --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1955106.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 1955106 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955106 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955106 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Magnetic phase transition in Ti-doped ErCo~2~ alloys' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2008 +_journal_volume 464 +_journal_page_first 51 +_journal_page_last 57 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955106 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1955204.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1955204.cif new file mode 100644 index 0000000..446180b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/1955204.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 1955204 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1955204 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1955204 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Magnetic properties of Er~2~Co~17-x~Si~x~ compounds' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 2000 +_journal_volume 214 +_journal_page_first 31 +_journal_page_last 36 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.327 +_cell_length_b 8.327 +_cell_length_c 8.123 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.8 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.10 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1955204 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250361.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250361.cif new file mode 100644 index 0000000..1a5bd42 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250361.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250361 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250361 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250361 +_database_code_PDF 04-001-0246 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare earth intermediate phases. III. The cubic Laves phases formed with aluminium and cobalt +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 270 +_journal_page_last 280 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250361 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250453.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250453.cif new file mode 100644 index 0000000..8b1339c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250453.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 250453 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250453 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250453 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +The crystal structures of the rare-earth compounds of the form R~2~Ni~17~, R~2~Co~17~ and R~2~Fe~17~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1966 +_journal_volume 11 +_journal_page_first 204 +_journal_page_last 208 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250453 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250705.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250705.cif new file mode 100644 index 0000000..4d80000 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250705.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 250705 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250705 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250705 +_database_code_PDF 04-001-0380 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +; +The crystal structure of Er~2~Co~7~ and other rare earth-cobalt compounds R~2~Co~7~ (R= Gd, Tb, Dy, Ho, Tm, Lu, Y) +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1967 +_journal_volume 13 +_journal_page_first 385 +_journal_page_last 390 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.973 +_cell_length_b 4.973 +_cell_length_c 36.11 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 773.38 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co5 Co 18 h 0.5 0.5 0.1117 1 + Co4 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.052 1 + Er2 Er 6 c 0 0 0.146 1 + Co2 Co 6 c 0 0 0.2783 1 + Co3 Co 6 c 0 0 0.3883 1 + Co1 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.62 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250705 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250790.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250790.cif new file mode 100644 index 0000000..2613315 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/250790.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 250790 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250790 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250790 +_database_code_PDF 04-001-0432 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. VI. Pseudo-binary systems between cubic Laves phases formed by rare-earth metals with iron, cobalt, nickel, aluminium and rhodium +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 14 +_journal_page_first 337 +_journal_page_last 347 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.1536 +_cell_length_b 7.1536 +_cell_length_c 7.1536 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.08 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250790 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251040.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251040.cif new file mode 100644 index 0000000..a0fb3fb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251040.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 251040 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251040 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251040 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'The crystal structure of rare-earth cobalt compounds of the type R~3~Co' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 18 +_journal_page_first 309 +_journal_page_last 311 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251040 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251208.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251208.cif new file mode 100644 index 0000000..ef6bfdb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251208.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 251208 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251208 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251208 +_database_code_PDF 04-001-0631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Rare-earth intermediate phases. The room temperature lattice spacings of some Gd~1-x~Er~x~Co~2~ alloys +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1969 +_journal_volume 19 +_journal_page_first 437 +_journal_page_last 440 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature 296 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 251208 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251631.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251631.cif new file mode 100644 index 0000000..9d7eb35 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/251631.cif @@ -0,0 +1,144 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 251631 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_251631 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 251631 +_database_code_PDF 04-001-1021 + +# Entry summary + +_chemical_formula_structural 'Er~1.9~ Co~17.2~' +_chemical_formula_sum 'Co17.20 Er1.90' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Lu~1.82~Fe~17.35~,hP80,194 +_chemical_formula_weight 1331.4 + +# Bibliographic data + +_publ_section_title +; +Evidence of disordered substitutions in the "Th~2~Ni~17~-type" structure. Exact structure determination of the Th-Ni, Y-Ni and Er-Co compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1972 +_journal_volume 29 +_journal_page_first 389 +_journal_page_last 396 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.32 +_cell_length_b 8.32 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.78 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4(2) Co 12 k 0.1658 0.3316 0.0 0.2 + Co4(1) Co 12 k 0.1658 0.3316 0.0232 0.8 + Co5(2) Co 12 j 0.0 0.292 0.25 0.1 + Co5(3) Co 12 j 0.3332 0.0215 0.25 0.1 + Co5(1) Co 12 j 0.3745 0.0415 0.25 0.8 + Co3 Co 6 g 0.5 0 0 1 + Co2 Co 4 f 0.333333 0.666667 0.606 0.9 + Co1 Co 4 e 0 0 0.11 0.2 + Er3 Er 2 d 0.333333 0.666667 0.75 0.1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 0.8 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature ? +_cell_measurement_radiation ? +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Weissenberg photographs' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Mo Ka1' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt 0.082 +_refine_ls_wR_factor_gt ? + +# End of data set 251631 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/252293.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/252293.cif new file mode 100644 index 0000000..321558e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/252293.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 252293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_252293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 252293 +_database_code_PDF 04-001-1644 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Rare-Earth Compounds with the MgCu~2~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1960 +_journal_volume 218 +_journal_page_first 866 +_journal_page_last 868 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 252293 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/260192.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/260192.cif new file mode 100644 index 0000000..e508e59 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/260192.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 260192 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260192 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260192 +_database_code_PDF 04-001-1833 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements of the iron subgroup and ruthenium +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 92 +_journal_page_first L21 +_journal_page_last L22 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.14 +_cell_length_b 7.14 +_cell_length_c 7.14 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.99 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260192 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262131.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262131.cif new file mode 100644 index 0000000..e10bbc1 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262131.cif @@ -0,0 +1,301 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 262131 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262131 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262131 +_database_code_PDF 04-001-3631 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.148 +_cell_length_b 7.148 +_cell_length_c 7.148 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.22 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.37 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262131 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262132.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262132.cif new file mode 100644 index 0000000..7163237 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262132.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 262132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262132 +_database_code_PDF 04-001-3632 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 +_chemical_melting_point 1653 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.179 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.64 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262132 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262133.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262133.cif new file mode 100644 index 0000000..44e0afa --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262133.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 262133 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262133 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262133 +_database_code_PDF 04-001-3633 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 35.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 766.3 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.71 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262133 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262134.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262134.cif new file mode 100644 index 0000000..68ab535 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262134.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 262134 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262134 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262134 +_database_code_PDF 04-001-3634 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 +_chemical_melting_point 1618 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.113 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.19 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 262134 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262136.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262136.cif new file mode 100644 index 0000000..646f5e2 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/262136.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 262136 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262136 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262136 +_database_code_PDF 04-001-3636 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 +_chemical_melting_point 1168 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 2 1 3.25 9 + 2 1 0 3.23 ? + 0 0 2 3.09 15 + 2 0 1 3.01 11 + 2 1 1 2.86 37 + 1 0 2 2.82 33 + 2 2 0 2.76 52 + 0 3 1 2.71 ? + 1 1 2 2.69 35 + 0 2 2 2.56 6 + 1 3 1 2.55 12 + 2 2 1 2.52 111 + 1 2 2 2.4 5 + 0 4 0 2.3 21 + 2 3 9 2.29 ? + 2 1 2 2.234 12 + 3 0 1 2.158 21 + 3 1 1 2.101 5 + 1 1 3 1.934 4 + 2 4 0 1.91 3 + 1 2 3 1.815 10 + 2 1 3 1.738 4 + 4 0 1 1.663 28 + 4 1 1 1.636 4 + 2 5 0 1.622 3 + 4 2 0 1.617 3 + 0 5 2 1.583 27 + 2 5 1 1.57 15 + +# End of data set 262136 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/307529.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/307529.cif new file mode 100644 index 0000000..3a7f20e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/307529.cif @@ -0,0 +1,125 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 307529 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_307529 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 307529 +_database_code_PDF 04-001-8547 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +; +Etude des structures magnetiques des composes Er~3~Co et Er~3~Ni par diffraction neutronique +; +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1970 +_journal_volume 8 +_journal_page_first 391 +_journal_page_last 399 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.9 +_cell_length_b 9.19 +_cell_length_c 6.19 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.5 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_wavelength 1.11 +_pd_proc_wavelength 1.11 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 307529 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/380791.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/380791.cif new file mode 100644 index 0000000..12cc470 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/380791.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 380791 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380791 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380791 +_database_code_PDF 04-002-7245 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Neutron diffraction study of the pseudobinary system ErCo~2~-ErAl~2~' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1970 +_journal_volume 41 +_journal_page_first 2326 +_journal_page_last 2330 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.13 +_cell_length_b 7.13 +_cell_length_c 7.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 362.5 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 380791 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/380954.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/380954.cif new file mode 100644 index 0000000..75219e8 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/380954.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 380954 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_380954 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 380954 +_database_code_PDF 04-002-7370 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Effect of beryllium on magnetism of R~2~Co~17~Be' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1995 +_journal_volume 140/144 +_journal_page_first 1005 +_journal_page_last 1006 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 487.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.11 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 380954 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/450174.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/450174.cif new file mode 100644 index 0000000..ab05a41 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/450174.cif @@ -0,0 +1,303 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 450174 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450174 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450174 +_database_code_PDF 04-002-9691 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Crystallographic and magnetic investigations of the intermetallic system ErCo~2~-ErAl~2~ +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 5 +_journal_page_last 13 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.151 +_cell_length_b 7.151 +_cell_length_c 7.151 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.68 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450174 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/451654.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/451654.cif new file mode 100644 index 0000000..faa2509 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/451654.cif @@ -0,0 +1,124 @@ +############################################################################## +# # +# Co-Er # Er12Co7 # 451654 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451654 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451654 +_database_code_PDF 04-003-1032 + +# Entry summary + +_chemical_formula_structural 'Er~12~ Co~7~' +_chemical_formula_sum 'Co7 Er12' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~12~Co~7~,mP38,14 +_chemical_formula_weight 2419.7 + +# Bibliographic data + +_publ_section_title +'R~12~Co~7~ compounds with R= Gd, Tb, Dy, Ho, Er' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1976 +_journal_volume 32 +_journal_page_first 2697 +_journal_page_last 2699 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3 +_cell_length_b 11.16 +_cell_length_c 11.0388 +_cell_angle_alpha 90 +_cell_angle_beta 124.28 +_cell_angle_gamma 90 +_cell_volume 844.89 +_cell_formula_units_Z 2 +_space_group_IT_number 14 +_space_group_name_H-M_alt 'P 1 21/c 1' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, 1/2+y, 1/2-z' + 4 'x, 1/2-y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 4 e 0.0007 0.160 0.3397 1 + Co1 Co 4 e 0.010 0.411 0.094 1 + Er2 Er 4 e 0.2476 0.2027 0.1729 1 + Er3 Er 4 e 0.2671 0.7957 0.0396 1 + Er4 Er 4 e 0.2723 0.4281 0.4137 1 + Er5 Er 4 e 0.3621 0.505 0.1528 1 + Co2 Co 4 e 0.418 0.164 0.471 1 + Co3 Co 4 e 0.591 0.194 0.152 1 + Er6 Er 4 e 0.7737 0.4296 0.1969 1 + Co4 Co 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.51 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Guinier-de Wolff film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451654 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/451794.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/451794.cif new file mode 100644 index 0000000..10af5e9 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/451794.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 451794 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_451794 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 451794 +_database_code_PDF 04-003-1162 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Synthesis and magnetic properties of R~2~Co~17~N~x~ type interstitial compounds +; +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 1993 +_journal_volume 200 +_journal_page_first L3 +_journal_page_last L6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.31 +_cell_length_b 8.31 +_cell_length_c 8.12 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.61 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.14 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 451794 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/452301.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/452301.cif new file mode 100644 index 0000000..881d9cb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/452301.cif @@ -0,0 +1,186 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 452301 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452301 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452301 +_database_code_PDF 04-003-1594 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Rare Earth Cobalt Compounds with the AB~3~ Structure' +_journal_coden_ASTM TMSAAB +_journal_name_full 'Trans. Metall. Soc. AIME' +_journal_year 1967 +_journal_volume 239 +_journal_page_first 690 +_journal_page_last 694 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co3 Co 18 h 0.5 0.5 0.083 1 + Er2 Er 6 c 0 0 0.139 1 + Co2 Co 6 c 0 0 0.333 1 + Co1 Co 3 b 0 0 0.5 1 + Er1 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type Norelco +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 4.243 6 + 1 0 7 2.701 46 + 0 0 9 2.693 0.5 + 1 1 0 2.491 53 + 0 1 8 2.477 41 + 0 2 1 2.146 43 + 2 0 2 2.12 100 + 0 2 4 2.033 6 + 0 0 12 2.021 12 + 2 0 5 1.97 26 + 0 1 11 1.962 ? + 0 2 7 1.829 11 + 1 0 13 1.712 2 + 0 0 15 1.616 11 + 0 2 10 1.61 1 + 0 1 14 1.606 11 + 2 1 7 1.474 32 + 3 0 0 1.436 48 + 0 2 13 1.41 19 + 1 1 15 1.355 48 + 2 1 10 1.35 29 + 1 2 11 1.311 13 + 3 0 9 1.268 2 + 2 2 0 1.245 55 + +# End of data set 452301 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454035.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454035.cif new file mode 100644 index 0000000..06146e5 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454035.cif @@ -0,0 +1,130 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 454035 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454035 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454035 +_database_code_PDF 04-003-3058 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.50 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Magnetic Properties of R~4~Co~3~-Type Intermetallic Compounds of Cobalt with Rare-Earth Metals and Yttrium +; +_journal_coden_ASTM COBAAP +_journal_name_full 'Cobalt Engl. Ed.' +_journal_year 1968 +_journal_volume ? +_journal_issue 39 +_journal_page_first 97 +_journal_page_last 101 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.36 +_cell_length_b 11.36 +_cell_length_c 3.975 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 444.25 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoI Co 6 h 0.157 0.441 0.25 1 +ErI Er 6 h 0.246 0.225 0.25 1 +ErII Er 6 h 0.515 0.136 0.25 1 +CoII Co 2 c 0.333333 0.666667 0.25 1 +CoIII Co 2 b 0 0 0 0.5 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454035 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454260.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454260.cif new file mode 100644 index 0000000..652fd96 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454260.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454260 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454260 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454260 +_database_code_PDF 04-003-3273 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +A Study of the Reaction Kinetics for the Formation of Rare Earth-Transition Metal Laves Compounds +; +_journal_coden_ASTM MTTABN +_journal_name_full 'Metall. Trans. A' +_journal_year 1975 +_journal_volume 6 +_journal_page_first 1909 +_journal_page_last 1914 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.144 +_cell_length_b 7.144 +_cell_length_c 7.144 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.61 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.39 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454260 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454402.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454402.cif new file mode 100644 index 0000000..2f5f799 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454402.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 454402 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454402 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454402 +_database_code_PDF 04-003-3408 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +High field magnetization of single-crystal \g-phase hydrides HoCo~3~H~4.3~ and ErCo~3~H~4.2~ +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 117 +_journal_page_first 405 +_journal_page_last 412 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454402 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454632.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454632.cif new file mode 100644 index 0000000..2860f5e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454632.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454632 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454632 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454632 +_database_code_PDF 04-003-3620 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effect of substitution of Zr and Pr on magnetic properties of R~2~Co~17~ (R= Er, Yb) +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1982 +_journal_volume 30 +_journal_page_first 238 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.305 +_cell_length_b 8.305 +_cell_length_c 8.111 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 484.49 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.16 +_cell_measurement_temperature 295 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454632 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454659.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454659.cif new file mode 100644 index 0000000..2695390 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454659.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 454659 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454659 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454659 +_database_code_PDF 04-003-3646 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic behavior of Laves phase RCo~2-x~Fe~x~ (R= Ho, Er) compounds and their hydrides +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 25 +_journal_page_first 299 +_journal_page_last 306 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Picker +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454659 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454664.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454664.cif new file mode 100644 index 0000000..5e4222b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/454664.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 454664 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454664 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454664 +_database_code_PDF 04-003-3651 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic and structural characteristics of some 2:17 rare earth-cobalt systems +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1981 +_journal_volume 24 +_journal_page_first 97 +_journal_page_last 105 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 454664 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/456154.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/456154.cif new file mode 100644 index 0000000..92bca91 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/456154.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456154 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456154 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456154 +_database_code_PDF 04-003-4935 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Moment variation in rare earth transition metal C15 compounds of type AFe~2~-ACo~2~, ACo~2~-ANi~2~ +; +_journal_coden_ASTM JPFMAT +_journal_name_full 'J. Phys. F: Met. Phys.' +_journal_year 1971 +_journal_volume 1 +_journal_page_first 679 +_journal_page_last 685 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.154 +_cell_length_b 7.154 +_cell_length_c 7.154 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.14 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.35 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456154 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/456620.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/456620.cif new file mode 100644 index 0000000..682948b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/456620.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 456620 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456620 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456620 +_database_code_PDF 04-003-5363 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetic properties of the Er(Co~1-x~Cu~x~)~2~ and Y(Co~1-x~Cu~x~)~2~ compounds +; +_journal_coden_ASTM PHBCDQ +_journal_name_full 'Physica B+C (Amsterdam)' +_journal_year 1988 +_journal_volume 149 +_journal_page_first 352 +_journal_page_last 360 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.157 +_cell_length_b 7.157 +_cell_length_c 7.157 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.6 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.33 +_cell_measurement_temperature 300 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456620 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/457166.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/457166.cif new file mode 100644 index 0000000..e410fad --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/457166.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 457166 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457166 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457166 +_database_code_PDF 04-003-5870 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetization studies on ErCo~3~-hydride and TmCo~3~-hydride' +_journal_coden_ASTM SSCOA4 +_journal_name_full 'Solid State Commun.' +_journal_year 1981 +_journal_volume 37 +_journal_page_first 329 +_journal_page_last 333 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.28 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 521.27 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.86 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457166 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/457289.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/457289.cif new file mode 100644 index 0000000..e67717b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/457289.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 457289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457289 +_database_code_PDF 04-003-5981 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.156 +_cell_length_b 7.156 +_cell_length_c 7.156 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 366.45 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Co Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 457289 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525032.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525032.cif new file mode 100644 index 0000000..1279282 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525032.cif @@ -0,0 +1,121 @@ +############################################################################## +# # +# Co-Er # Er3Co rt # 525032 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525032 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525032 +_database_code_PDF 04-004-0551 + +# Entry summary + +_chemical_formula_structural 'Er~3~ Co' +_chemical_formula_sum 'Co Er3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Fe~3~C-b,oP16,62 +_chemical_formula_weight 560.7 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 6.902 +_cell_length_b 9.191 +_cell_length_c 6.189 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 392.61 +_cell_formula_units_Z 4 +_space_group_IT_number 62 +_space_group_name_H-M_alt 'P n m a' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/2-x, -y, 1/2+z' + 3 '1/2-x, 1/2+y, 1/2+z' + 4 '-x, -y, -z' + 5 '-x, 1/2+y, -z' + 6 '1/2+x, 1/2-y, 1/2-z' + 7 '1/2+x, y, 1/2-z' + 8 'x, 1/2-y, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + Co +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 8 d 0.1834 0.0689 0.1656 1 + Er2 Er 4 c 0.0388 0.25 0.6578 1 + Co1 Co 4 c 0.3764 0.25 0.4426 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.49 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525032 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525047.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525047.cif new file mode 100644 index 0000000..2c151bb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525047.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # Er2Co7 # 525047 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525047 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525047 +_database_code_PDF 04-004-0566 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~7~' +_chemical_formula_sum 'Co7 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Gd~2~Co~7~,hR54,166 +_chemical_formula_weight 747.1 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 36.07 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 768.49 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5 0.5 0.111 1 + Co2 Co 9 e 0.5 0 0 1 + Er1 Er 6 c 0 0 0.055 1 + Er2 Er 6 c 0 0 0.149 1 + Co3 Co 6 c 0 0 0.278 1 + Co4 Co 6 c 0 0 0.388 1 + Co5 Co 3 b 0 0 0.5 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.69 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525047 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525063.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525063.cif new file mode 100644 index 0000000..5cf5c4f --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525063.cif @@ -0,0 +1,127 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 525063 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525063 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525063 +_database_code_PDF 04-004-0582 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.32 +_cell_length_b 11.32 +_cell_length_c 3.967 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 440.24 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.57 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525063 + diff --git a/tests/data/site/nested_files/1120297.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525072.cif similarity index 76% rename from tests/data/site/nested_files/1120297.cif rename to tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525072.cif index 0313313..cb5d534 100644 --- a/tests/data/site/nested_files/1120297.cif +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525072.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# Sm # Sm rt # 1120297 # +# Co-Er # ErCo3 # 525072 # # # ############################################################################## # # @@ -18,33 +18,34 @@ # # ############################################################################## -data_1120297 -_audit_creation_date 2024-06-09 +data_525072 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1120297 -_database_code_PDF ? +#_database_code_PCD 525072 +_database_code_PDF 04-004-0591 # Entry summary -_chemical_formula_structural Sm -_chemical_formula_sum Sm +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Sm,hR9,166 -_chemical_formula_weight 150.4 +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 # Bibliographic data -_publ_section_title 'Sm-Ru-Ge system at 1070 K' -_journal_coden_ASTM JALCEU -_journal_name_full 'J. Alloys Compd.' -_journal_year 2004 -_journal_volume 365 -_journal_page_first 168 -_journal_page_last 172 +_publ_section_title +'Rare-earth cobalt intermetallic compounds' +_journal_coden_ASTM PRREA9 +_journal_name_full 'Philips Res. Rep.' +_journal_year 1971 +_journal_volume 26 +_journal_page_first 49 +_journal_page_last 64 _journal_language English loop_ _publ_author_name @@ -55,13 +56,13 @@ loop_ # Standardized crystallographic data -_cell_length_a 3.611 -_cell_length_b 3.611 -_cell_length_c 26.22 +_cell_length_a 4.972 +_cell_length_b 4.972 +_cell_length_c 24.18 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 296.1 +_cell_volume 517.67 _cell_formula_units_Z 9 _space_group_IT_number 166 _space_group_name_H-M_alt 'R -3 m h' @@ -109,7 +110,8 @@ loop_ loop_ _atom_type_symbol - Sm + Co + Er loop_ _atom_site_label _atom_site_type_symbol @@ -119,13 +121,16 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - Sm1 Sm 6 c 0 0 0.22222 1 - Sm2 Sm 3 a 0 0 0 1 + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.59 +_exptl_crystal_density_diffrn 9.93 _cell_measurement_temperature ? _cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? @@ -142,5 +147,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1120297 +# End of data set 525072 diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525130.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525130.cif new file mode 100644 index 0000000..6ba22ed --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525130.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525130 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525130 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525130 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Electronic structure of high-resistance alloys of the V~1-x~Al~x~ system (0 <= x <= 0.4) +; +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 3 +_journal_page_first 88 +_journal_page_last 93 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525130 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525132.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525132.cif new file mode 100644 index 0000000..ab6bfd7 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525132.cif @@ -0,0 +1,152 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525132 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525132 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525132 +_database_code_PDF 04-004-0649 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Spontaneous magnetostriction of rare-earth intermetallic compounds RCo~3~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1990 +_journal_volume 69 +_journal_issue 4 +_journal_page_first 85 +_journal_page_last 92 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525132 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525969.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525969.cif new file mode 100644 index 0000000..4e41f2d --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/525969.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 525969 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_525969 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 525969 +_database_code_PDF 04-004-1372 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~7~ et TCo~3~ (T= terre rare ou yttrium) +; +_journal_coden_ASTM BUFCAE +_journal_name_full +'Bull. Soc. Fr. Mineral. Cristallogr.' +_journal_year 1965 +_journal_volume 88 +_journal_page_first 580 +_journal_page_last 585 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.979 +_cell_length_b 4.979 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.63 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 525969 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/526110.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/526110.cif new file mode 100644 index 0000000..ad155f2 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/526110.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 526110 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526110 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526110 +_database_code_PDF 04-004-1507 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Structures cristallines des composes intermetalliques T~2~Co~17~ dans lesquels T est un metal des terres rares ou l'yttrium +; +_journal_coden_ASTM CHDBAN +_journal_name_full 'C. R. Seances Acad. Sci., Ser. B' +_journal_year 1966 +_journal_volume 262 +_journal_page_first 1227 +_journal_page_last 1230 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.317 +_cell_length_b 8.317 +_cell_length_c 8.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.73 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 526110 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/526370.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/526370.cif new file mode 100644 index 0000000..a5807fb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/526370.cif @@ -0,0 +1,304 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 526370 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_526370 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 526370 +_database_code_PDF 04-004-1751 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +'Pseudobinary alloys of rare earth metals with 3d metals' +_journal_coden_ASTM 33DSAV +_journal_name_full 'Proc. Rare Earth Res. Conf., 10th' +_journal_year 1973 +_journal_volume 1 +_journal_page_first 301 +_journal_page_last 310 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.178 +_cell_length_b 7.178 +_cell_length_c 7.178 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 369.84 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.24 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 526370 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/527461.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/527461.cif new file mode 100644 index 0000000..e347c26 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/527461.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 527461 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_527461 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 527461 +_database_code_PDF 04-004-2737 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Recent advances in the study of the magnetism of lanthanide intermetallics and their hydrides +; +_journal_coden_ASTM 52TTAR +_journal_name_full +'Proc. Int. Conf. Magn. Rare-Earths Actinides' +_journal_year 1983 +_journal_volume ? +_journal_page_first 1 +_journal_page_last 32 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.302 +_cell_length_b 8.302 +_cell_length_c 8.103 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.66 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 527461 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528247.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528247.cif new file mode 100644 index 0000000..b366f84 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528247.cif @@ -0,0 +1,197 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 528247 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528247 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528247 +_database_code_PDF 04-004-3428 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Rare earth cobalt compounds with the A~2~B~17~ structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1966 +_journal_volume 21 +_journal_page_first 560 +_journal_page_last 565 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.301 +_cell_length_b 8.301 +_cell_length_c 8.1 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 483.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy +CoIV Co 12 k 0.1667 0.3334 0.0 1 +CoIII Co 12 j 0.0 0.3333 0.25 1 +CoII Co 6 g 0.5 0 0 1 +CoI Co 4 f 0.333333 0.666667 0.61 1 +ErII Er 2 c 0.333333 0.666667 0.25 1 +ErI Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas 9.15 +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_wavelength 1.7889 +_pd_proc_wavelength 1.7889 +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 1 5.367 2 + 1 1 0 4.144 1 + 1 0 2 3.522 1 + 2 0 1 3.282 3 + 1 1 2 2.888 5 + 2 0 2 2.685 1 + 1 2 1 2.574 3 + 1 0 3 2.525 3 + 3 0 0 2.395 7 + 1 2 2 2.256 2 + 2 0 3 2.156 5 + 2 2 0 2.074 8 + 3 0 2 2.06 8 + 0 0 4 2.026 6 + 1 3 1 1.936 2 + 1 2 3 1.914 5 + 2 2 2 1.846 5 + 1 1 4 1.82 1 + 1 3 2 1.789 1 + 2 0 4 1.764 1 + 4 0 1 1.755 2 + 1 2 4 1.625 1 + 2 3 1 1.615 1 + 1 0 5 1.58 1 + 1 4 0 1.569 1 + 3 0 4 1.547 4 + 2 3 2 1.527 1 + 4 0 3 1.495 1 + 2 0 5 1.477 1 + 1 4 2 1.463 4 + 2 2 4 1.45 6 + 1 3 4 1.421 1 + 5 0 1 1.416 2 + 2 3 3 1.408 4 + 1 2 5 1.392 2 + 3 3 0 1.385 4 + 0 0 6 1.351 1 + 4 0 4 1.343 1 + 2 4 1 1.34 1 + 3 3 2 1.31 7 + 2 4 2 1.288 1 + 1 1 6 1.284 4 + 2 3 4 1.276 1 + 5 0 3 1.266 1 + 1 3 5 1.258 1 + 1 5 2 1.23 1 + 2 4 3 1.214 4 + 4 0 5 1.203 1 + 6 0 0 1.198 8 + +# End of data set 528247 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528462.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528462.cif new file mode 100644 index 0000000..89878a1 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528462.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528462 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528462 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528462 +_database_code_PDF 04-004-3619 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Physical and chemical study of interaction in the ternary systems Er-Ru-Fe(Co,Ni) +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 2 +_journal_page_first 211 +_journal_page_last 213 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.145 +_cell_length_b 7.145 +_cell_length_c 7.145 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 364.76 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.38 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528462 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528467.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528467.cif new file mode 100644 index 0000000..3db1b3a --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/528467.cif @@ -0,0 +1,307 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 528467 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528467 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528467 +_database_code_PDF 04-004-3624 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Interaction of Laves phases formed by erbium and holmium with elements in the iron triad and ruthenium +; +_journal_coden_ASTM RMLYAQ +_journal_name_full 'Russ. Metall.' +_journal_year 1984 +_journal_volume ? +_journal_issue 4 +_journal_page_first 241 +_journal_page_last 242 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.125 +_cell_length_b 7.125 +_cell_length_c 7.125 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 361.71 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr K' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528467 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/530427.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/530427.cif new file mode 100644 index 0000000..cb1294b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/530427.cif @@ -0,0 +1,143 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 530427 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530427 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530427 +_database_code_PDF 04-004-4998 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'Crystal and magnetic structure of Er~2~(Co~x~Fe~1-x~)~17~ compounds' +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1990 +_journal_volume 67 +_journal_page_first 4641 +_journal_page_last 4643 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3068 +_cell_length_b 8.3068 +_cell_length_c 8.1212 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 485.31 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co4 Co 12 k 0.169 0.338 0.0217 1 + Co3 Co 12 j -0.0455 0.3277 0.25 1 + Co2 Co 6 g 0.5 0 0 1 + Co1 Co 4 f 0.333333 0.666667 0.5948 1 + Er2 Er 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.15 +_cell_measurement_temperature ? +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +U.S.A. Missouri, Columbia, University of Missouri Research Reactor Center, MURR reactor +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.2090 +_pd_proc_ls_proof_wR_factor 0.1140 +_refine_ls_R_I_factor ? + +# End of data set 530427 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/531340.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/531340.cif new file mode 100644 index 0000000..0c4a6cb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/531340.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531340 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531340 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531340 +_database_code_PDF 04-004-5799 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Synthesis, thermal stability, and structure of hydride phases based on RCo~3~ compounds (where R= rare earth or yttrium) +; +_journal_coden_ASTM INOMAF +_journal_name_full 'Inorg. Mater.' +_journal_year 1979 +_journal_volume 15 +_journal_page_first 627 +_journal_page_last 632 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.977 +_cell_length_b 4.977 +_cell_length_c 24.26 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531340 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/531778.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/531778.cif new file mode 100644 index 0000000..b60422e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/531778.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 531778 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_531778 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 531778 +_database_code_PDF 04-004-6181 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Thermodynamic and structural properties of the rare-earth Co~3~ hydrides' +_journal_coden_ASTM NCSSDY +_journal_name_full 'NATO Conf. Ser. VI' +_journal_year 1983 +_journal_volume 6 +_journal_page_first 103 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.978 +_cell_length_b 4.978 +_cell_length_c 24.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.42 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 531778 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533671.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533671.cif new file mode 100644 index 0000000..f7121e2 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533671.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533671 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533671 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533671 +_database_code_PDF 04-004-7881 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Anisotropy and Intersublattice Exchange Interaction in Er~2~(Co~1-x~M~x~)~17~ Intermetallic Compounds +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1978 +_journal_volume 45 +_journal_page_first 71 +_journal_page_last 76 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.326 +_cell_length_b 8.326 +_cell_length_c 8.132 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.2 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.09 +_cell_measurement_temperature 293 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533671 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533726.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533726.cif new file mode 100644 index 0000000..a7852f6 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533726.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 533726 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533726 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533726 +_database_code_PDF 04-004-7932 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Magnetoelastic Properties of (Rare-Earth)-Co~2~ Compounds. I. Exchange-Striction +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1976 +_journal_volume 33 +_journal_page_first 483 +_journal_page_last 489 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.15 +_cell_length_b 7.15 +_cell_length_c 7.15 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 365.53 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.36 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type Philips +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 533726 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533744.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533744.cif new file mode 100644 index 0000000..062018b --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/533744.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 533744 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_533744 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 533744 +_database_code_PDF 04-004-7950 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Magnetic Characteristics and Lattice Constants of Some Pseudobinary Intermetallic Compounds of the Type R~2~T~17~ +; +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1974 +_journal_volume 23 +_journal_page_first K15 +_journal_page_last K18 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.33 +_cell_length_b 8.33 +_cell_length_c 8.13 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 488.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.08 +_cell_measurement_temperature 298 +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 533744 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/534196.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/534196.cif new file mode 100644 index 0000000..fcd93b2 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/534196.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 534196 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_534196 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 534196 +_database_code_PDF 04-004-8358 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetic behaviour of \g-phase hydrides RCo~3~H~4~ in high magnetic fields' +_journal_coden_ASTM PHYBE3 +_journal_name_full 'Phys. B (Amsterdam)' +_journal_year 1993 +_journal_volume 190 +_journal_page_first 315 +_journal_page_last 326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.43 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 534196 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/542248.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/542248.cif new file mode 100644 index 0000000..e08c54d --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/542248.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 542248 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542248 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542248 +_database_code_PDF 04-005-4959 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +'The crystal structures of R~2~Co~17~ intermetallic compounds' +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1973 +_journal_volume 29 +_journal_page_first 2502 +_journal_page_last 2507 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.3126 +_cell_length_b 8.3126 +_cell_length_c 8.1306 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 486.55 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.12 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542248 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/542270.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/542270.cif new file mode 100644 index 0000000..e0ee2e5 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/542270.cif @@ -0,0 +1,129 @@ +############################################################################## +# # +# Co-Er # Er6Co4.5 rt # 542270 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_542270 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 542270 +_database_code_PDF 04-005-4980 + +# Entry summary + +_chemical_formula_structural 'Er~6~ Co~4.5~' +_chemical_formula_sum 'Co4.5 Er6' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Ho~6~Co~4.5~,hP22,176 +_chemical_formula_weight 1268.8 + +# Bibliographic data + +_publ_section_title +; +Structure cristalline des composes intermetalliques T~4~Co~3~ (T= Y, Gd, Tb, Dy, Ho, Er et Tm) +; +_journal_coden_ASTM ACBCAR +_journal_name_full 'Acta Crystallogr. B' +_journal_year 1969 +_journal_volume 25 +_journal_page_first 710 +_journal_page_last 713 +_journal_language French +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 11.352 +_cell_length_b 11.352 +_cell_length_c 3.973 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 443.4 +_cell_formula_units_Z 2 +_space_group_IT_number 176 +_space_group_name_H-M_alt 'P 63/m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x, -y, -z' + 5 '-x, -y, 1/2+z' + 6 '-y, x-y, 1/2-z' + 7 '-y, x-y, z' + 8 'x, y, 1/2-z' + 9 'x-y, x, -z' + 10 'x-y, x, 1/2+z' + 11 'y, -x+y, -z' + 12 'y, -x+y, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 6 h 0.1578 0.4415 0.25 1 + Er1 Er 6 h 0.2457 0.2248 0.25 1 + Er2 Er 6 h 0.5150 0.1360 0.25 1 + Co2 Co 2 c 0.333333 0.666667 0.25 1 + Co3 Co 2 b 0 0 0 0.500 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.50 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 542270 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/546194.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/546194.cif new file mode 100644 index 0000000..879d0eb --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/546194.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 546194 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546194 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546194 +_database_code_PDF 04-005-7135 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +'Magnetostriction in Some Rare-Earth-Co~3~ Compounds' +_journal_coden_ASTM PSSABA +_journal_name_full 'Phys. Status Solidi A' +_journal_year 1980 +_journal_volume 61 +_journal_page_first 537 +_journal_page_last 541 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.97 +_cell_length_b 4.97 +_cell_length_c 24.2 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 517.7 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.93 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 546194 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/546459.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/546459.cif new file mode 100644 index 0000000..a1b4d20 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/546459.cif @@ -0,0 +1,306 @@ +############################################################################## +# # +# Co-Er # ErCo2 rt # 546459 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_546459 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 546459 +_database_code_PDF 04-005-7300 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type MgCu~2~,cF24,227 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Hydride Phases Based on Intermetallic Compounds with a Laves phase Structure Formed by Yttrium, Lanthanum, and the Lanthanides with the Metals of the Iron Triads +; +_journal_coden_ASTM RJICAQ +_journal_name_full 'Russ. J. Inorg. Chem.' +_journal_year 1979 +_journal_volume 24 +_journal_page_first 1130 +_journal_page_last 1132 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 7.139 +_cell_length_b 7.139 +_cell_length_c 7.139 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 363.8 +_cell_formula_units_Z 8 +_space_group_IT_number 227 +_space_group_name_H-M_alt 'F d -3 m (origin choice 2)' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '1/4-x, 1/4-y, z' + 3 '1/4-x, y, 1/4-z' + 4 '-x, -y, -z' + 5 '-x, -z, -y' + 6 '-x, -1/4+y, -1/4+z' + 7 '-x, 1/4+z, 1/4+y' + 8 '-1/4-x, -1/4-z, y' + 9 '-1/4-x, z, -1/4-y' + 10 '1/4-y, 1/4-z, x' + 11 '1/4-y, z, 1/4-x' + 12 '-y, -x, -z' + 13 '-y, -z, -x' + 14 '-y, 1/4+x, 1/4+z' + 15 '-y, -1/4+z, -1/4+x' + 16 '-1/4-y, -1/4-x, z' + 17 '-1/4-y, x, -1/4-z' + 18 '1/4-z, 1/4-x, y' + 19 '1/4-z, x, 1/4-y' + 20 '-z, -x, -y' + 21 '-z, -y, -x' + 22 '-z, -1/4+x, -1/4+y' + 23 '-z, 1/4+y, 1/4+x' + 24 '-1/4-z, -1/4-y, x' + 25 '-1/4-z, y, -1/4-x' + 26 '1/4+x, -z, 1/4+y' + 27 '1/4+x, 1/4+z, -y' + 28 'x, 1/4-y, 1/4-z' + 29 'x, -1/4-z, -1/4-y' + 30 'x, z, y' + 31 '-1/4+x, -y, -1/4+z' + 32 '-1/4+x, -1/4+y, -z' + 33 '1/4+y, -x, 1/4+z' + 34 '1/4+y, 1/4+x, -z' + 35 'y, -1/4-x, -1/4-z' + 36 'y, 1/4-z, 1/4-x' + 37 'y, x, z' + 38 'y, z, x' + 39 '-1/4+y, -z, -1/4+x' + 40 '-1/4+y, -1/4+z, -x' + 41 '1/4+z, -y, 1/4+x' + 42 '1/4+z, 1/4+y, -x' + 43 'z, 1/4-x, 1/4-y' + 44 'z, -1/4-y, -1/4-x' + 45 'z, x, y' + 46 'z, y, x' + 47 '-1/4+z, -x, -1/4+y' + 48 '-1/4+z, -1/4+x, -y' + 49 'x, 1/2+y, 1/2+z' + 50 '1/4-x, 3/4-y, 1/2+z' + 51 '1/4-x, 1/2+y, 3/4-z' + 52 '-x, 1/2-y, 1/2-z' + 53 '-x, 1/2-z, 1/2-y' + 54 '-x, 1/4+y, 1/4+z' + 55 '-x, 3/4+z, 3/4+y' + 56 '-1/4-x, 1/4-z, 1/2+y' + 57 '-1/4-x, 1/2+z, 1/4-y' + 58 '1/4-y, 3/4-z, 1/2+x' + 59 '1/4-y, 1/2+z, 3/4-x' + 60 '-y, 1/2-x, 1/2-z' + 61 '-y, 1/2-z, 1/2-x' + 62 '-y, 3/4+x, 3/4+z' + 63 '-y, 1/4+z, 1/4+x' + 64 '-1/4-y, 1/4-x, 1/2+z' + 65 '-1/4-y, 1/2+x, 1/4-z' + 66 '1/4-z, 3/4-x, 1/2+y' + 67 '1/4-z, 1/2+x, 3/4-y' + 68 '-z, 1/2-x, 1/2-y' + 69 '-z, 1/2-y, 1/2-x' + 70 '-z, 1/4+x, 1/4+y' + 71 '-z, 3/4+y, 3/4+x' + 72 '-1/4-z, 1/4-y, 1/2+x' + 73 '-1/4-z, 1/2+y, 1/4-x' + 74 '1/4+x, 1/2-z, 3/4+y' + 75 '1/4+x, 3/4+z, 1/2-y' + 76 'x, 3/4-y, 3/4-z' + 77 'x, 1/4-z, 1/4-y' + 78 'x, 1/2+z, 1/2+y' + 79 '-1/4+x, 1/2-y, 1/4+z' + 80 '-1/4+x, 1/4+y, 1/2-z' + 81 '1/4+y, 1/2-x, 3/4+z' + 82 '1/4+y, 3/4+x, 1/2-z' + 83 'y, 1/4-x, 1/4-z' + 84 'y, 3/4-z, 3/4-x' + 85 'y, 1/2+x, 1/2+z' + 86 'y, 1/2+z, 1/2+x' + 87 '-1/4+y, 1/2-z, 1/4+x' + 88 '-1/4+y, 1/4+z, 1/2-x' + 89 '1/4+z, 1/2-y, 3/4+x' + 90 '1/4+z, 3/4+y, 1/2-x' + 91 'z, 3/4-x, 3/4-y' + 92 'z, 1/4-y, 1/4-x' + 93 'z, 1/2+x, 1/2+y' + 94 'z, 1/2+y, 1/2+x' + 95 '-1/4+z, 1/2-x, 1/4+y' + 96 '-1/4+z, 1/4+x, 1/2-y' + 97 '1/2+x, y, 1/2+z' + 98 '3/4-x, 1/4-y, 1/2+z' + 99 '3/4-x, y, 3/4-z' + 100 '1/2-x, -y, 1/2-z' + 101 '1/2-x, -z, 1/2-y' + 102 '1/2-x, -1/4+y, 1/4+z' + 103 '1/2-x, 1/4+z, 3/4+y' + 104 '1/4-x, -1/4-z, 1/2+y' + 105 '1/4-x, z, 1/4-y' + 106 '3/4-y, 1/4-z, 1/2+x' + 107 '3/4-y, z, 3/4-x' + 108 '1/2-y, -x, 1/2-z' + 109 '1/2-y, -z, 1/2-x' + 110 '1/2-y, 1/4+x, 3/4+z' + 111 '1/2-y, -1/4+z, 1/4+x' + 112 '1/4-y, -1/4-x, 1/2+z' + 113 '1/4-y, x, 1/4-z' + 114 '3/4-z, 1/4-x, 1/2+y' + 115 '3/4-z, x, 3/4-y' + 116 '1/2-z, -x, 1/2-y' + 117 '1/2-z, -y, 1/2-x' + 118 '1/2-z, -1/4+x, 1/4+y' + 119 '1/2-z, 1/4+y, 3/4+x' + 120 '1/4-z, -1/4-y, 1/2+x' + 121 '1/4-z, y, 1/4-x' + 122 '3/4+x, -z, 3/4+y' + 123 '3/4+x, 1/4+z, 1/2-y' + 124 '1/2+x, 1/4-y, 3/4-z' + 125 '1/2+x, -1/4-z, 1/4-y' + 126 '1/2+x, z, 1/2+y' + 127 '1/4+x, -y, 1/4+z' + 128 '1/4+x, -1/4+y, 1/2-z' + 129 '3/4+y, -x, 3/4+z' + 130 '3/4+y, 1/4+x, 1/2-z' + 131 '1/2+y, -1/4-x, 1/4-z' + 132 '1/2+y, 1/4-z, 3/4-x' + 133 '1/2+y, x, 1/2+z' + 134 '1/2+y, z, 1/2+x' + 135 '1/4+y, -z, 1/4+x' + 136 '1/4+y, -1/4+z, 1/2-x' + 137 '3/4+z, -y, 3/4+x' + 138 '3/4+z, 1/4+y, 1/2-x' + 139 '1/2+z, 1/4-x, 3/4-y' + 140 '1/2+z, -1/4-y, 1/4-x' + 141 '1/2+z, x, 1/2+y' + 142 '1/2+z, y, 1/2+x' + 143 '1/4+z, -x, 1/4+y' + 144 '1/4+z, -1/4+x, 1/2-y' + 145 '1/2+x, 1/2+y, z' + 146 '3/4-x, 3/4-y, z' + 147 '3/4-x, 1/2+y, 1/4-z' + 148 '1/2-x, 1/2-y, -z' + 149 '1/2-x, 1/2-z, -y' + 150 '1/2-x, 1/4+y, -1/4+z' + 151 '1/2-x, 3/4+z, 1/4+y' + 152 '1/4-x, 1/4-z, y' + 153 '1/4-x, 1/2+z, -1/4-y' + 154 '3/4-y, 3/4-z, x' + 155 '3/4-y, 1/2+z, 1/4-x' + 156 '1/2-y, 1/2-x, -z' + 157 '1/2-y, 1/2-z, -x' + 158 '1/2-y, 3/4+x, 1/4+z' + 159 '1/2-y, 1/4+z, -1/4+x' + 160 '1/4-y, 1/4-x, z' + 161 '1/4-y, 1/2+x, -1/4-z' + 162 '3/4-z, 3/4-x, y' + 163 '3/4-z, 1/2+x, 1/4-y' + 164 '1/2-z, 1/2-x, -y' + 165 '1/2-z, 1/2-y, -x' + 166 '1/2-z, 1/4+x, -1/4+y' + 167 '1/2-z, 3/4+y, 1/4+x' + 168 '1/4-z, 1/4-y, x' + 169 '1/4-z, 1/2+y, -1/4-x' + 170 '3/4+x, 1/2-z, 1/4+y' + 171 '3/4+x, 3/4+z, -y' + 172 '1/2+x, 3/4-y, 1/4-z' + 173 '1/2+x, 1/4-z, -1/4-y' + 174 '1/2+x, 1/2+z, y' + 175 '1/4+x, 1/2-y, -1/4+z' + 176 '1/4+x, 1/4+y, -z' + 177 '3/4+y, 1/2-x, 1/4+z' + 178 '3/4+y, 3/4+x, -z' + 179 '1/2+y, 1/4-x, -1/4-z' + 180 '1/2+y, 3/4-z, 1/4-x' + 181 '1/2+y, 1/2+x, z' + 182 '1/2+y, 1/2+z, x' + 183 '1/4+y, 1/2-z, -1/4+x' + 184 '1/4+y, 1/4+z, -x' + 185 '3/4+z, 1/2-y, 1/4+x' + 186 '3/4+z, 3/4+y, -x' + 187 '1/2+z, 3/4-x, 1/4-y' + 188 '1/2+z, 1/4-y, -1/4-x' + 189 '1/2+z, 1/2+x, y' + 190 '1/2+z, 1/2+y, x' + 191 '1/4+z, 1/2-x, -1/4+y' + 192 '1/4+z, 1/4+x, -y' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co 16 c 0 0 0 1 + Er Er 8 b 0.375 0.375 0.375 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.41 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 546459 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/554971.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/554971.cif new file mode 100644 index 0000000..a712fe8 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/554971.cif @@ -0,0 +1,142 @@ +############################################################################## +# # +# Co-Er # Er2Co17 hex # 554971 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_554971 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 554971 +_database_code_PDF 04-006-3758 + +# Entry summary + +_chemical_formula_structural 'Er~2~ Co~17~' +_chemical_formula_sum 'Co17 Er2' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Th~2~Ni~17~,hP38,194 +_chemical_formula_weight 1336.4 + +# Bibliographic data + +_publ_section_title +; +Effects of substitution of chromium and nickel on the magnetic properties of Er~2~Co~17~ and Sm~2~Co~17~ +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1979 +_journal_volume 50 +_journal_page_first 2324 +_journal_page_last 2326 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.272 +_cell_length_b 8.272 +_cell_length_c 8.093 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 479.6 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 12 k 0.1667 0.3334 0.0 1 + Co2 Co 12 j 0.0 0.3333 0.25 1 + Co3 Co 6 g 0.5 0 0 1 + Co4 Co 4 f 0.333333 0.666667 0.61 1 + Er1 Er 2 c 0.333333 0.666667 0.25 1 + Er2 Er 2 b 0 0 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 554971 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/555230.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/555230.cif new file mode 100644 index 0000000..0bb9bae --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/555230.cif @@ -0,0 +1,153 @@ +############################################################################## +# # +# Co-Er # ErCo3 # 555230 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_555230 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 555230 +_database_code_PDF 04-006-3995 + +# Entry summary + +_chemical_formula_structural 'Er Co~3~' +_chemical_formula_sum 'Co3 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type PuNi~3~,hR36,166 +_chemical_formula_weight 344.1 + +# Bibliographic data + +_publ_section_title +; +Field induced magnetic phase transition and magnetostriction in ErCo~3~, HoCo~3~ and Nd~2~Co~7~ single crystals +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 111 +_journal_page_first 83 +_journal_page_last 89 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.976 +_cell_length_b 4.976 +_cell_length_c 24.27 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 520.4 +_cell_formula_units_Z 9 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 18 h 0.5002 0.4998 0.0829 1 + Er1 Er 6 c 0 0 0.1414 1 + Co2 Co 6 c 0 0 0.3336 1 + Co3 Co 3 b 0 0 0.5 1 + Er2 Er 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.88 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 555230 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/262135.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/262135.cif new file mode 100644 index 0000000..7462699 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/262135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 262135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_262135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 262135 +_database_code_PDF 04-001-3635 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 +_chemical_melting_point 1628 + +# Bibliographic data + +_publ_section_title 'Das Zustandsbild Erbium-Kobalt' +_journal_coden_ASTM ZEMTAE +_journal_name_full 'Z. Metallkd.' +_journal_year 1966 +_journal_volume 57 +_journal_page_first 728 +_journal_page_last 731 +_journal_language German +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.33 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# Published diffraction lines + +loop_ + _refln_index_h + _refln_index_k + _refln_index_l + _refln_d_spacing + _refln_intensity_meas + 1 0 0 4.2 7 + 0 0 1 4 8 + 1 0 1 2.9 48 + 1 1 0 2.43 42 + 2 0 0 2.11 53 + 1 1 1 2.078 100 + 0 0 2 2.001 20 + 2 0 1 1.863 11 + 1 1 2 1.547 13 + 2 1 1 1.479 15 + 2 0 2 1.453 16 + 3 0 1 1.327 22 + 2 2 0 1.219 11 + 3 1 0 1.172 13 + +# End of data set 262135 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/452411.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/452411.cif new file mode 100644 index 0000000..5531bf8 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/452411.cif @@ -0,0 +1,137 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 452411 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_452411 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 452411 +_database_code_PDF 04-003-1688 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Transition element - rare earth compounds with the Cu~5~Ca structure' +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1959 +_journal_volume 12 +_journal_page_first 662 +_journal_page_last 665 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.885 +_cell_length_b 4.885 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.71 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.27 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 452411 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456499.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456499.cif new file mode 100644 index 0000000..e1b7f07 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456499.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456499 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456499 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456499 +_database_code_PDF 04-003-5249 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.889 +_cell_length_b 4.889 +_cell_length_c 4.004 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.88 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456499 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456504.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456504.cif new file mode 100644 index 0000000..aa7ca72 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456504.cif @@ -0,0 +1,138 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 456504 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456504 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456504 +_database_code_PDF 04-003-5254 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.887 +_cell_length_b 4.887 +_cell_length_c 4.005 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.84 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 456504 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456505.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456505.cif new file mode 100644 index 0000000..47fab0e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/456505.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 456505 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_456505 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 456505 +_database_code_PDF 04-003-5255 + +# Entry summary + +_chemical_formula_structural 'Er~0.9~ Co~5.2~' +_chemical_formula_sum 'Co5.2 Er0.9' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 457.0 + +# Bibliographic data + +_publ_section_title +'Structure of cobalt-rare earth alloys near the composition RCo~5~' +_journal_coden_ASTM PHMMA6 +_journal_name_full 'Phys. Met. Metallogr.' +_journal_year 1974 +_journal_volume 37 +_journal_issue 1 +_journal_page_first 105 +_journal_page_last 109 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.841 +_cell_length_b 4.841 +_cell_length_c 4.038 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 81.95 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.100 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.900 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.26 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 456505 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/528086.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/528086.cif new file mode 100644 index 0000000..a795c9c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/528086.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Co-Er # ErCo5 ht # 528086 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528086 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528086 +_database_code_PDF 04-004-3270 + +# Entry summary + +_chemical_formula_structural 'Er Co~5~' +_chemical_formula_sum 'Co5 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CaCu~5~,hP6,191 +_chemical_formula_weight 461.9 + +# Bibliographic data + +_publ_section_title +; +Factors controlling the occurrence of Laves phases and AB~5~ compounds among transition elements +; +_journal_coden_ASTM TASEA7 +_journal_name_full 'Trans. Am. Soc. Met.' +_journal_year 1961 +_journal_volume 53 +_journal_page_first 479 +_journal_page_last 500 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.96 +_cell_length_b 4.96 +_cell_length_c 3.981 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 84.82 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 3 g 0.5 0 0.5 1 + Co1 Co 2 c 0.333333 0.666667 0 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.04 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Straumanis film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528086 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/530650.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/530650.cif new file mode 100644 index 0000000..6837a33 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/ht/530650.cif @@ -0,0 +1,140 @@ +############################################################################## +# # +# Co-Er # Er0.9Co5.2 ht # 530650 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530650 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530650 +_database_code_PDF 04-004-5188 + +# Entry summary + +_chemical_formula_structural 'Er~0.85~ Co~5.3~' +_chemical_formula_sum 'Co5.3 Er0.85' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~5.44~Tb~0.78~,hP8,191 +_chemical_formula_weight 454.5 + +# Bibliographic data + +_publ_section_title +; +Magnetic and crystallographic properties of some rare earth cobalt compounds with CaZn~5~ structure +; +_journal_coden_ASTM JAPIAU +_journal_name_full 'J. Appl. Phys.' +_journal_year 1968 +_journal_volume 39 +_journal_page_first 1717 +_journal_page_last 1720 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.87 +_cell_length_b 4.87 +_cell_length_c 4.002 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 82.2 +_cell_formula_units_Z 1 +_space_group_IT_number 191 +_space_group_name_H-M_alt 'P 6/m m m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, -z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, z' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, x-y, -z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, z' + 16 'x, y, -z' + 17 'x-y, -y, -z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, z' + 21 'y, -x+y, -z' + 22 'y, -x+y, z' + 23 'y, x, -z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 3 g 0.5 0 0.5 1 + Co2 Co 2 e 0 0 0.306 0.150 + Co3 Co 2 c 0.333333 0.666667 0 1 + Er1 Er 1 a 0 0 0 0.850 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.18 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 530650 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644635.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644635.cif new file mode 100644 index 0000000..027bec1 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644635.cif @@ -0,0 +1,154 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644635 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644635 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644635 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0495 +_cell_length_b 5.0495 +_cell_length_c 12.307 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.8 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.3762 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.45 +_cell_measurement_temperature 10 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0493 +_pd_proc_ls_proof_wR_factor 0.0542 +_refine_ls_R_I_factor ? + +# End of data set 1644635 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644636.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644636.cif new file mode 100644 index 0000000..8068629 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644636.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644636 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644636 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644636 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0419 +_cell_length_b 5.0419 +_cell_length_c 12.126 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 267 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.376 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.64 +_cell_measurement_temperature 10 +_cell_measurement_pressure 2.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 2.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0545 +_pd_proc_ls_proof_wR_factor 0.0618 +_refine_ls_R_I_factor ? + +# End of data set 1644636 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644637.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644637.cif new file mode 100644 index 0000000..e9d53d0 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/1644637.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 1644637 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1644637 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1644637 +_database_code_PDF 04-022-4081 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Sequential cobalt magnetization collapse in ErCo~2~: Beyond the limits of itinerant electron metamagnetism +; +_journal_coden_ASTM SRCEC3 +_journal_name_full 'Sci. Rep.' +_journal_year 2015 +_journal_volume 5 +_journal_page_first 1 +_journal_page_last 6 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.0337 +_cell_length_b 5.0337 +_cell_length_c 12.027 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 263.9 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co2 Co 9 d 0.5 0 0.5 1 + Er Er 6 c 0 0 0.378 1 + Co1 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.76 +_cell_measurement_temperature 10 +_cell_measurement_pressure 4.1e+06 +_cell_measurement_radiation neutrons +_cell_measurement_reflns_used ? +_diffrn_ambient_pressure 4.1e+06 +_diffrn_ambient_temperature 10 +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type +; +Russia, Dubna, Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, IBR-2 reactor, DN-12 +; +_diffrn_radiation_type neutrons +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor 0.0593 +_pd_proc_ls_proof_wR_factor 0.0642 +_refine_ls_R_I_factor ? + +# End of data set 1644637 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/457293.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/457293.cif new file mode 100644 index 0000000..03f4c97 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-Co/lt/457293.cif @@ -0,0 +1,151 @@ +############################################################################## +# # +# Co-Er # ErCo2 lt # 457293 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_457293 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 457293 +_database_code_PDF 04-003-5985 + +# Entry summary + +_chemical_formula_structural 'Er Co~2~' +_chemical_formula_sum 'Co2 Er' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type TbFe~2~,hR18,166 +_chemical_formula_weight 285.1 + +# Bibliographic data + +_publ_section_title +; +Distortion of the crystal structure and magnetostriction in the compounds RCo~2~ (R= Y, Dy, Ho, Er) +; +_journal_coden_ASTM SPSSA7 +_journal_name_full 'Sov. Phys. Solid State' +_journal_year 1981 +_journal_volume 23 +_journal_page_first 965 +_journal_page_last 967 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.071 +_cell_length_b 5.071 +_cell_length_c 12.188 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 271.4 +_cell_formula_units_Z 6 +_space_group_IT_number 166 +_space_group_name_H-M_alt 'R -3 m h' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, z' + 3 '-x+y, y, z' + 4 '-x, -x+y, -z' + 5 '-x, -y, -z' + 6 '-y, -x, z' + 7 '-y, x-y, z' + 8 'x, x-y, z' + 9 'x-y, -y, -z' + 10 'x-y, x, -z' + 11 'y, -x+y, -z' + 12 'y, x, -z' + 13 '2/3+x, 1/3+y, 1/3+z' + 14 '2/3-x+y, 1/3-x, 1/3+z' + 15 '2/3-x+y, 1/3+y, 1/3+z' + 16 '2/3-x, 1/3-x+y, 1/3-z' + 17 '2/3-x, 1/3-y, 1/3-z' + 18 '2/3-y, 1/3-x, 1/3+z' + 19 '2/3-y, 1/3+x-y, 1/3+z' + 20 '2/3+x, 1/3+x-y, 1/3+z' + 21 '2/3+x-y, 1/3-y, 1/3-z' + 22 '2/3+x-y, 1/3+x, 1/3-z' + 23 '2/3+y, 1/3-x+y, 1/3-z' + 24 '2/3+y, 1/3+x, 1/3-z' + 25 '1/3+x, 2/3+y, 2/3+z' + 26 '1/3-x+y, 2/3-x, 2/3+z' + 27 '1/3-x+y, 2/3+y, 2/3+z' + 28 '1/3-x, 2/3-x+y, 2/3-z' + 29 '1/3-x, 2/3-y, 2/3-z' + 30 '1/3-y, 2/3-x, 2/3+z' + 31 '1/3-y, 2/3+x-y, 2/3+z' + 32 '1/3+x, 2/3+x-y, 2/3+z' + 33 '1/3+x-y, 2/3-y, 2/3-z' + 34 '1/3+x-y, 2/3+x, 2/3-z' + 35 '1/3+y, 2/3-x+y, 2/3-z' + 36 '1/3+y, 2/3+x, 2/3-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Co + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co1 Co 9 d 0.5 0 0.5 1 + Er1 Er 6 c 0 0 0.375 1 + Co2 Co 3 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 10.47 +_cell_measurement_temperature 32 +_cell_measurement_radiation 'X-rays, Co Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 457293 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1009466.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1009466.cif new file mode 100644 index 0000000..32e053e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1009466.cif @@ -0,0 +1,159 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1009466 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1009466 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1009466 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Sections of ternary diagrams rare earths-indium-tin of R(In~1-x~Sn~x~)~3~ composition +; +_journal_coden_ASTM JTHEA9 +_journal_name_full 'J. Therm. Anal.' +_journal_year 1988 +_journal_volume 34 +_journal_page_first 519 +_journal_page_last 522 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.565 +_cell_length_b 4.565 +_cell_length_c 4.565 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.1 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1009466 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1701135.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1701135.cif new file mode 100644 index 0000000..bc2e46c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1701135.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1701135 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1701135 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1701135 +_database_code_PDF 04-008-2245 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Crystal structures of the compounds RIn~3~ in rare earth metal-indium systems' +_journal_coden_ASTM SPHCA6 +_journal_name_full 'Sov. Phys. Crystallogr.' +_journal_year 1964 +_journal_volume 9 +_journal_page_first 218 +_journal_page_last 220 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.559 +_cell_length_b 4.559 +_cell_length_c 4.559 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.8 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe K' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1701135 + diff --git a/20240610_CN_12_14/1124275_CN12.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1826128.cif similarity index 72% rename from 20240610_CN_12_14/1124275_CN12.cif rename to tests/data/with_json/20240623_ErCoIn_nested/Er-In/1826128.cif index 3d758bc..064407d 100644 --- a/20240610_CN_12_14/1124275_CN12.cif +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1826128.cif @@ -1,6 +1,6 @@ ############################################################################## # # -# La # La rt # 1124275 # +# Er-In # Er2In # 1826128 # # # ############################################################################## # # @@ -18,34 +18,34 @@ # # ############################################################################## -data_1124275 -_audit_creation_date 2024-06-09 +data_1826128 +_audit_creation_date 2024-05-31 _audit_creation_method ; Pearson's Crystal Data browser ; -#_database_code_PCD 1124275 -_database_code_PDF 04-015-5944 +#_database_code_PCD 1826128 +_database_code_PDF ? # Entry summary -_chemical_formula_structural La -_chemical_formula_sum La +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' _chemical_name_mineral ? _chemical_compound_source ? -_chemical_name_structure_type Nd,hP4,194 -_chemical_formula_weight 138.9 +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 # Bibliographic data _publ_section_title -'Isothermal section of the La-Ni-Zn system from 16.7 to 100 at.% La at 400 \%C' -_journal_coden_ASTM IERME5 -_journal_name_full Intermetallics -_journal_year 2008 -_journal_volume 16 -_journal_page_first 168 -_journal_page_last 178 +'Large reversible magnetocaloric effect in Er~2~In compound' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2011 +_journal_volume 509 +_journal_page_first 2602 +_journal_page_last 2605 _journal_language English loop_ _publ_author_name @@ -56,14 +56,14 @@ loop_ # Standardized crystallographic data -_cell_length_a 3.769 -_cell_length_b 3.769 -_cell_length_c 12.08 +_cell_length_a 5.2909 +_cell_length_b 5.2909 +_cell_length_c 6.6373 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 -_cell_volume 148.6 -_cell_formula_units_Z 4 +_cell_volume 160.9 +_cell_formula_units_Z 2 _space_group_IT_number 194 _space_group_name_H-M_alt 'P 63/m m c' loop_ @@ -95,7 +95,8 @@ loop_ 24 'y, x, 1/2+z' loop_ _atom_type_symbol - La + Er + In loop_ _atom_site_label _atom_site_type_symbol @@ -105,17 +106,16 @@ loop_ _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy - La2 La 2 c 0.333333 0.666667 0.25 1 - La1 La 2 a 0 0 0 1 + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.21 +_exptl_crystal_density_diffrn 9.27 _cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka1' -_cell_measurement_wavelength 1.5406 -_pd_proc_wavelength 1.5406 +_cell_measurement_radiation 'X-rays, Cu Ka' _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device 'automatic diffractometer' @@ -130,5 +130,5 @@ _refine_ls_number_reflns ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? -# End of data set 1124275 +# End of data set 1826128 diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1929933.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1929933.cif new file mode 100644 index 0000000..267f694 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/1929933.cif @@ -0,0 +1,157 @@ +############################################################################## +# # +# Er-In # ErIn3 # 1929933 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_1929933 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 1929933 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Low temperature properties of some RIn~3~ compounds' +_journal_coden_ASTM JALCEU +_journal_name_full 'J. Alloys Compd.' +_journal_year 2009 +_journal_volume 472 +_journal_page_first 24 +_journal_page_last 29 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5658 +_cell_length_b 4.5658 +_cell_length_c 4.5658 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.2 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.93 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka1' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 1929933 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250382.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250382.cif new file mode 100644 index 0000000..2f5a74c --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250382.cif @@ -0,0 +1,156 @@ +############################################################################## +# # +# Er-In # ErIn3 # 250382 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250382 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250382 +_database_code_PDF 04-001-0267 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title 'Phases formed with tin and indium' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1965 +_journal_volume 9 +_journal_page_first 7 +_journal_page_last 19 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5644 +_cell_length_b 4.5644 +_cell_length_c 4.5644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.09 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature 298 +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250382 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250939.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250939.cif new file mode 100644 index 0000000..a125850 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250939.cif @@ -0,0 +1,139 @@ +############################################################################## +# # +# Er-In # Er5In3 # 250939 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250939 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250939 +_database_code_PDF ? + +# Entry summary + +_chemical_formula_structural 'Er~5~ In~3~' +_chemical_formula_sum 'Er5 In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Mn~5~Si~3~,hP16,193 +_chemical_formula_weight 1180.8 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 8.889 +_cell_length_b 8.889 +_cell_length_c 6.558 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 448.75 +_cell_formula_units_Z 2 +_space_group_IT_number 193 +_space_group_name_H-M_alt 'P 63/m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, -z' + 5 '-x+y, y, 1/2+z' + 6 '-x, -x+y, 1/2-z' + 7 '-x, -x+y, z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, -z' + 11 '-y, -x, 1/2+z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, -z' + 15 'x, x-y, 1/2+z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, 1/2-z' + 18 'x-y, -y, z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, 1/2-z' + 24 'y, x, z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er1 Er 6 g 0.236 0 0.25 1 + In1 In 6 g 0.5991 0 0.25 1 + Er2 Er 4 d 0.333333 0.666667 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.74 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250939 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250945.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250945.cif new file mode 100644 index 0000000..94547bf --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/250945.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 250945 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_250945 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 250945 +_database_code_PDF 04-001-0518 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +; +The crystal structure and lattice constants of RE~2~In and some RE~5~In~3~ compounds +; +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1968 +_journal_volume 16 +_journal_page_first 379 +_journal_page_last 384 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.37 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 250945 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260048.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260048.cif new file mode 100644 index 0000000..eb758db --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260048.cif @@ -0,0 +1,135 @@ +############################################################################## +# # +# Er-In # Er2In # 260048 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260048 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260048 +_database_code_PDF 04-001-1697 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 +_chemical_melting_point 1503 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.298 +_cell_length_b 5.298 +_cell_length_c 6.644 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.5 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.24 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260048 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260049.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260049.cif new file mode 100644 index 0000000..5b36b6e --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260049.cif @@ -0,0 +1,158 @@ +############################################################################## +# # +# Er-In # ErIn3 # 260049 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260049 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260049 +_database_code_PDF 04-001-1698 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 +_chemical_melting_point 1363 + +# Bibliographic data + +_publ_section_title +'Phase diagrams of binary rare earth metal-indium systems' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1983 +_journal_volume 90 +_journal_page_first 95 +_journal_page_last 108 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.553 +_cell_length_b 4.553 +_cell_length_c 4.553 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 94.38 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.00 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260049 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260732.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260732.cif new file mode 100644 index 0000000..48bb301 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/260732.cif @@ -0,0 +1,134 @@ +############################################################################## +# # +# Er-In # Er2In # 260732 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_260732 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 260732 +_database_code_PDF 04-001-2327 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title +'Crystal structure and magnetic properties of RE~2~In compounds' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1988 +_journal_volume 138 +_journal_page_first 123 +_journal_page_last 128 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.295 +_cell_length_b 5.295 +_cell_length_c 6.58 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 159.77 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.34 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Co Ka, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device diffractometer +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 260732 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/312219.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/312219.cif new file mode 100644 index 0000000..c3f2abf --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/312219.cif @@ -0,0 +1,136 @@ +############################################################################## +# # +# Er-In # Er2In # 312219 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_312219 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 312219 +_database_code_PDF 04-002-1649 + +# Entry summary + +_chemical_formula_structural 'Er~2~ In' +_chemical_formula_sum 'Er2 In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Co~1.75~Ge,hP6,194 +_chemical_formula_weight 449.3 + +# Bibliographic data + +_publ_section_title 'Magnetic properties of Er~2~In' +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1993 +_journal_volume 128 +_journal_page_first 267 +_journal_page_last 273 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 5.297 +_cell_length_b 5.297 +_cell_length_c 6.641 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 161.4 +_cell_formula_units_Z 2 +_space_group_IT_number 194 +_space_group_name_H-M_alt 'P 63/m m c' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x+y, -x, 1/2-z' + 3 '-x+y, -x, z' + 4 '-x+y, y, 1/2-z' + 5 '-x+y, y, z' + 6 '-x, -x+y, -z' + 7 '-x, -x+y, 1/2+z' + 8 '-x, -y, -z' + 9 '-x, -y, 1/2+z' + 10 '-y, -x, 1/2-z' + 11 '-y, -x, z' + 12 '-y, x-y, 1/2-z' + 13 '-y, x-y, z' + 14 'x, x-y, 1/2-z' + 15 'x, x-y, z' + 16 'x, y, 1/2-z' + 17 'x-y, -y, -z' + 18 'x-y, -y, 1/2+z' + 19 'x-y, x, -z' + 20 'x-y, x, 1/2+z' + 21 'y, -x+y, -z' + 22 'y, -x+y, 1/2+z' + 23 'y, x, -z' + 24 'y, x, 1/2+z' +loop_ + _atom_type_symbol + Er + In +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Er2 Er 2 d 0.333333 0.666667 0.75 1 + In In 2 c 0.333333 0.666667 0.25 1 + Er1 Er 2 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.25 +_cell_measurement_temperature ? +_cell_measurement_radiation X-rays +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device film +_diffrn_measurement_device_type ? +_diffrn_radiation_type X-rays +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 312219 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/450164.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/450164.cif new file mode 100644 index 0000000..a9d53ab --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/450164.cif @@ -0,0 +1,131 @@ +############################################################################## +# # +# Er-In # Er3In5 # 450164 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_450164 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 450164 +_database_code_PDF 04-002-9681 + +# Entry summary + +_chemical_formula_structural 'Er~3~ In~5~' +_chemical_formula_sum 'Er3 In5' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Pu~3~Pd~5~,oS32,63 +_chemical_formula_weight 1075.9 + +# Bibliographic data + +_publ_section_title +'The R~3~In~6~ and R~3~Tl~5~ phases of the rare earths' +_journal_coden_ASTM JCOMAH +_journal_name_full 'J. Less-Common Met.' +_journal_year 1981 +_journal_volume 81 +_journal_page_first 45 +_journal_page_last 53 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 9.77 +_cell_length_b 7.955 +_cell_length_c 10.25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 796.63 +_cell_formula_units_Z 4 +_space_group_IT_number 63 +_space_group_name_H-M_alt 'C m c m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, 1/2+z' + 4 '-x, y, 1/2-z' + 5 '-x, y, z' + 6 'x, -y, -z' + 7 'x, -y, 1/2+z' + 8 'x, y, 1/2-z' + 9 '1/2+x, 1/2+y, z' + 10 '1/2-x, 1/2-y, -z' + 11 '1/2-x, 1/2-y, 1/2+z' + 12 '1/2-x, 1/2+y, 1/2-z' + 13 '1/2-x, 1/2+y, z' + 14 '1/2+x, 1/2-y, -z' + 15 '1/2+x, 1/2-y, 1/2+z' + 16 '1/2+x, 1/2+y, 1/2-z' + +# Atomic positions taken from type-defining entry + +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In1 In 8 g 0.2219 0.2863 0.25 1 + In2 In 8 f 0 0.3147 0.0490 1 + Er1 Er 8 e 0.2018 0 0 1 + In3 In 4 c 0 0.0254 0.25 1 + Er2 Er 4 c 0 0.6251 0.25 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.97 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Fe Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device ? +_diffrn_measurement_device_type ? +_diffrn_radiation_type ? +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? + +# End of data set 450164 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/454412.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/454412.cif new file mode 100644 index 0000000..73c7435 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/454412.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 454412 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_454412 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 454412 +_database_code_PDF 04-003-3418 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Occurrence of multiaxial spin structures in the rare earth-indium~3~ cubic compounds +; +_journal_coden_ASTM JMMMDC +_journal_name_full 'J. Magn. Magn. Mater.' +_journal_year 1992 +_journal_volume 116 +_journal_page_first 159 +_journal_page_last 168 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.543 +_cell_length_b 4.543 +_cell_length_c 4.543 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 93.76 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 9.06 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cr Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cr Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 454412 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/528234.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/528234.cif new file mode 100644 index 0000000..b6d2a30 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/528234.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn rt # 528234 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528234 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528234 +_database_code_PDF 04-004-3415 + +# Entry summary + +_chemical_formula_structural 'Er In' +_chemical_formula_sum 'Er In' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type CsCl,cP2,221 +_chemical_formula_weight 282.1 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 3.745 +_cell_length_b 3.745 +_cell_length_c 3.745 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 52.52 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 1 b 0.5 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.92 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528234 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/528238.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/528238.cif new file mode 100644 index 0000000..d5d4e87 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/528238.cif @@ -0,0 +1,162 @@ +############################################################################## +# # +# Er-In # ErIn3 # 528238 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_528238 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 528238 +_database_code_PDF 04-004-3419 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +; +Some new intermetallic compounds of holmium and erbium with Ag, Au, Pt, Al, In, Tl, and Ge +; +_journal_coden_ASTM ACCRA9 +_journal_name_full 'Acta Crystallogr.' +_journal_year 1965 +_journal_volume 19 +_journal_page_first 285 +_journal_page_last 286 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.563 +_cell_length_b 4.563 +_cell_length_c 4.563 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.01 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'Debye-Scherrer film' +_diffrn_measurement_device_type ? +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution ? +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 528238 + diff --git a/tests/data/with_json/20240623_ErCoIn_nested/Er-In/530289.cif b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/530289.cif new file mode 100644 index 0000000..5546017 --- /dev/null +++ b/tests/data/with_json/20240623_ErCoIn_nested/Er-In/530289.cif @@ -0,0 +1,160 @@ +############################################################################## +# # +# Er-In # ErIn3 # 530289 # +# # +############################################################################## +# # +# Pearson's Crystal Data # +# Crystal Structure Database for Inorganic Compounds (on DVD) # +# Release 2023/24 # +# Editors: Pierre Villars and Karin Cenzual # +# # +# Copyright (c) ASM International & Material Phases Data System (MPDS), # +# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # +# All rights reserved. Version 2023.07 # +# # +# This copy of Pearson's Crystal Data is licensed to: # +# Hunter College - City University of New York # +# # +############################################################################## + +data_530289 +_audit_creation_date 2024-05-31 +_audit_creation_method +; +Pearson's Crystal Data browser +; +#_database_code_PCD 530289 +_database_code_PDF 04-004-4882 + +# Entry summary + +_chemical_formula_structural 'Er In~3~' +_chemical_formula_sum 'Er In3' +_chemical_name_mineral ? +_chemical_compound_source ? +_chemical_name_structure_type Cu~3~Au,cP4,221 +_chemical_formula_weight 511.7 + +# Bibliographic data + +_publ_section_title +'Magnetic Susceptibilities of Rare-Earth-Indium Compounds: PIn~3~' +_journal_coden_ASTM JCPSA6 +_journal_name_full 'J. Chem. Phys.' +_journal_year 1969 +_journal_volume 50 +_journal_page_first 137 +_journal_page_last 141 +_journal_language English +loop_ + _publ_author_name + _publ_author_address +'' +; +; + +# Standardized crystallographic data + +_cell_length_a 4.5636 +_cell_length_b 4.5636 +_cell_length_c 4.5636 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 95.04 +_cell_formula_units_Z 1 +_space_group_IT_number 221 +_space_group_name_H-M_alt 'P m -3 m' +loop_ + _space_group_symop_id + _space_group_symop_operation_xyz + 1 'x, y, z' + 2 '-x, -y, -z' + 3 '-x, -y, z' + 4 '-x, -z, -y' + 5 '-x, -z, y' + 6 '-x, y, -z' + 7 '-x, y, z' + 8 '-x, z, -y' + 9 '-x, z, y' + 10 '-y, -x, -z' + 11 '-y, -x, z' + 12 '-y, -z, -x' + 13 '-y, -z, x' + 14 '-y, x, -z' + 15 '-y, x, z' + 16 '-y, z, -x' + 17 '-y, z, x' + 18 '-z, -x, -y' + 19 '-z, -x, y' + 20 '-z, -y, -x' + 21 '-z, -y, x' + 22 '-z, x, -y' + 23 '-z, x, y' + 24 '-z, y, -x' + 25 '-z, y, x' + 26 'x, -y, -z' + 27 'x, -y, z' + 28 'x, -z, -y' + 29 'x, -z, y' + 30 'x, y, -z' + 31 'x, z, -y' + 32 'x, z, y' + 33 'y, -x, -z' + 34 'y, -x, z' + 35 'y, -z, -x' + 36 'y, -z, x' + 37 'y, x, -z' + 38 'y, x, z' + 39 'y, z, -x' + 40 'y, z, x' + 41 'z, -x, -y' + 42 'z, -x, y' + 43 'z, -y, -x' + 44 'z, -y, x' + 45 'z, x, -y' + 46 'z, x, y' + 47 'z, y, -x' + 48 'z, y, x' +loop_ + _atom_type_symbol + In + Er +loop_ + _atom_site_label + _atom_site_type_symbol + _atom_site_symmetry_multiplicity + _atom_site_Wyckoff_symbol + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + In In 3 c 0 0.5 0.5 1 + Er Er 1 a 0 0 0 1 + + +_exptl_crystal_colour ? +_exptl_crystal_density_meas ? +_exptl_crystal_density_diffrn 8.94 +_cell_measurement_temperature ? +_cell_measurement_radiation 'X-rays, Cu Ka' +_cell_measurement_reflns_used ? +_diffrn_ambient_temperature ? +_diffrn_measurement_device 'automatic diffractometer' +_diffrn_measurement_device_type 'Philips PW1050' +_diffrn_radiation_type 'X-rays, Cu Ka' +_diffrn_reflns_number ? +_exptl_absorpt_coefficient_mu ? +_exptl_absorpt_correction_type ? +_computing_structure_solution 'starting values from the literature' +_refine_ls_number_parameters ? +_refine_ls_number_reflns ? +_refine_ls_R_factor_gt ? +_refine_ls_wR_factor_gt ? +_pd_proc_ls_proof_R_factor ? +_pd_proc_ls_proof_wR_factor ? +_refine_ls_R_I_factor ? + +# End of data set 530289 + From ab1e192052e4f31523831ffb76c0e752b5351aac Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 23:31:37 -0400 Subject: [PATCH 26/35] Add pyvista --- requirements.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 81785f9..f2bef5c 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,4 +6,5 @@ openpyxl==3.1.2 pandas==2.2.1 scipy==1.12.0 sympy==1.12 -cifkit==0.22 \ No newline at end of file +cifkit==0.22 +pyvista==0.43.9 \ No newline at end of file From f32ec799f88fc8050891dee4cf2975d3d0dc02c8 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 23:34:44 -0400 Subject: [PATCH 27/35] Fix comparision for str lit --- core/system/structure_util.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/core/system/structure_util.py b/core/system/structure_util.py index 91507b1..29bed16 100644 --- a/core/system/structure_util.py +++ b/core/system/structure_util.py @@ -73,7 +73,7 @@ def add_files_and_formula( structure_dict[structure]["files"].append(dataset_id) structure_dict[structure]["file_count"] += 1 - if tag is not "": + if tag != "": structure_dict[structure]["formulas"].append( formula + "_" + tag ) From 98aa2e6ec85c05a28c59d13d0d325013ea9b9cb5 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 23:37:43 -0400 Subject: [PATCH 28/35] Added Json diff --- .github/workflows/python-run-pytest.yml | 2 +- README.md | 2 ++ requirements.txt | 3 ++- 3 files changed, 5 insertions(+), 2 deletions(-) diff --git a/.github/workflows/python-run-pytest.yml b/.github/workflows/python-run-pytest.yml index 81f93fc..35f518c 100644 --- a/.github/workflows/python-run-pytest.yml +++ b/.github/workflows/python-run-pytest.yml @@ -8,7 +8,7 @@ jobs: strategy: max-parallel: 5 matrix: - python-version: ["3.9", "3.10", "3.11", "3.12"] + python-version: ["3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v4 diff --git a/README.md b/README.md index 4438cd7..b4f7cfc 100644 --- a/README.md +++ b/README.md @@ -75,6 +75,8 @@ In the `output` folder, histograms per shortest pair distance from each atom wil ![Histograms for label pair](https://s9.gifyu.com/images/SViMv.png) + + ### Output 3. Excel and JSON ```json diff --git a/requirements.txt b/requirements.txt index f2bef5c..078163e 100644 --- a/requirements.txt +++ b/requirements.txt @@ -7,4 +7,5 @@ pandas==2.2.1 scipy==1.12.0 sympy==1.12 cifkit==0.22 -pyvista==0.43.9 \ No newline at end of file +pyvista==0.43.9 +jsondiff==2.0.0 \ No newline at end of file From 1f7e0153a278caf3502d48fe15f0ba45694c6416 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 23 Jun 2024 23:54:17 -0400 Subject: [PATCH 29/35] Fix title of CI --- .github/workflows/python-run-pytest.yml | 2 +- LICENSE | 21 +++++++++++++++++++++ README.md | 7 +++++++ 3 files changed, 29 insertions(+), 1 deletion(-) create mode 100644 LICENSE diff --git a/.github/workflows/python-run-pytest.yml b/.github/workflows/python-run-pytest.yml index 35f518c..5053b56 100644 --- a/.github/workflows/python-run-pytest.yml +++ b/.github/workflows/python-run-pytest.yml @@ -1,4 +1,4 @@ -name: Python Package using Pip and Venv +name: Integration tests on: [push, pull_request] diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..6f58427 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) [2024] [Sangjoon Lee] + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/README.md b/README.md index b4f7cfc..74dbf58 100644 --- a/README.md +++ b/README.md @@ -2,6 +2,13 @@ ![Header](https://s9.gifyu.com/images/SViLp.png) +![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) +![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) +![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) + + +[![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) + ## Description CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of minimum bond length and atomic mixing information from a CIF (Crystallographic Information File) file. CBA constructs a supercell and determines the minimum bond length from each atomic site. CBA repeats the extraction process for each file in the selected folder. The outputs are saved in both JSON and Excel formats. Additionally, CBA generates histograms for a graphical overview of bond lengths and a text file that enumerates bond pair counts and unobserved bonding pairs. From 32e9002299270c5b534c2467b745233693f095b9 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 24 Jun 2024 00:13:20 -0400 Subject: [PATCH 30/35] Fixed all the ouputs --- README.md | 4 +--- core/prompts/input.py | 1 + 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 74dbf58..6ccd625 100644 --- a/README.md +++ b/README.md @@ -5,8 +5,6 @@ ![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) - - [![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) ## Description @@ -168,7 +166,7 @@ Please feel free to reach out via sl5400@columbia.edu for any questions. ## Changelog -= 20240623 - Implement CN bond fractions, refactor code, nested code. +- 20240623 - Implement CN bond fractions, refactor code, nested code, add integration tests - 20240331 - Added integration test for JSON result verification. - 20240330 - Added sequential folder processing and customizable histogram generation. See [Pull #16](https://github.com/bobleesj/cif-bond-analyzer/pull/16). - 20240326 - Implemented automatic preprocessing and relocation of unsupported CIF files. diff --git a/core/prompts/input.py b/core/prompts/input.py index 70e826e..11b7dae 100644 --- a/core/prompts/input.py +++ b/core/prompts/input.py @@ -19,6 +19,7 @@ def prompt_to_use_CN_bond_fractions() -> bool: """ click.echo( "\nWould like to use bond fractions in coordination number geometry?" + " (for figures only)" ) is_CN_used = click.confirm("(Default: N)", default=False) return is_CN_used From 646bd98536b094213325a0a9efb1a175de91c7d4 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 24 Jun 2024 22:29:21 -0400 Subject: [PATCH 31/35] Draft for README.md --- README.md | 268 +++++++++++++++++++++++++++++++++++++++++------------- 1 file changed, 206 insertions(+), 62 deletions(-) diff --git a/README.md b/README.md index 6ccd625..c4467e0 100644 --- a/README.md +++ b/README.md @@ -2,53 +2,62 @@ ![Header](https://s9.gifyu.com/images/SViLp.png) -![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) -![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) -![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) -[![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) +[![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) ![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) ## Description -CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of minimum bond length and atomic mixing information from a CIF (Crystallographic Information File) file. CBA constructs a supercell and determines the minimum bond length from each atomic site. CBA repeats the extraction process for each file in the selected folder. The outputs are saved in both JSON and Excel formats. Additionally, CBA generates histograms for a graphical overview of bond lengths and a text file that enumerates bond pair counts and unobserved bonding pairs. +CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) file. -## What CIF Bond Anaylzer does +### Overview -1. Preprocess Crystallographic Information Files (CIF) from selected folders. -2. Generate a supercell for each file and determine the shortest distance and pair from each atomic site. -3. Generate histograms and save the data in text and Excel file formats. +1. Choose the folder interactively and decided to inculde .cif files in nested folders. +2. Preprocess .cif files and standarlize site labels +3. Move ill-formatted files +4. Choose one of the options +5. Generate a unitcell and a supercell by applying +-1, +-1, +-1 shifts in fractional coordinates. +6. Generate a supercell for each file and determine the shortest distance and pair from each atomic site. The atomic site is selected based on the atom with the greatest number of minimum distances in the surrounding atoms. -## Usage -This command will start the program and prompt you to select a folder containing .`cif` files for analysis. +## Demo -```python -python main.py -``` +![CIF Bond Analyzer execution process](https://s12.gifyu.com/images/SViMw.gif) -When you run `python main.py`, it identifies folders containing `.cif` files. + +## How to use + +Download all the required libraries. The code has been tested on Python version 3.10, 3.11, 3.12. ```bash -Folders with .cif files: -1. 20240308_output_test, 12 files -2. 20240307_histogram_test, 41 files +pip install -r requirements.txt +``` -Would you like to process each folder above sequentially? -(Default: Y) [Y/n]: y +This command will start the program and prompt you to select a folder containing .`cif` files for analysis. + +```bash +python main.py ``` -To modify the histogram width and customize histogram generation, use `plot-histogram.py`. This script allows you to interactively specify parameters, such as the bin width and x-axis range: +The following will prompt -```python -python plot-histogram.py +```text +Welcome! Please choose an option to proceed: +[1] Conduct site analysis. +[2] Conduct system analysis. +[3] Conduct coordination analysis. +Enter your choice (1-3): ``` +## Options +CBA supports 3 options with details provided below. -## Demo +### Option 1. Site Analysis -![CIF Bond Analyzer execution process](https://s12.gifyu.com/images/SViMw.gif) +From a single `.cif` file, a supercell is generated and determines the shortest distance and the connecting site. + +#### Output 1.1 text summary -### Output 1. Text file +A text file `summary.txt` is generated in the folder to provide an overview of the shortest bonding pairs and missing pairs in the selected folders. ```txt Summary: @@ -74,64 +83,210 @@ Co-Si Fe-Co ``` -### Output 2. Histograms +#### Output 1.2 histograms In the `output` folder, histograms per shortest pair distance from each atom will be saved. ![Histograms for label pair](https://s9.gifyu.com/images/SViMv.png) +To modify the histograms, run `python plot-histogram.py`. This script allows you to interactively specify parameters, such as the bin width and x-axis range: + +#### Output 1.3 Excel and JSON +For each folder, CBA generates `.xlsx` and `.json` files containing the shortest distance and the connecting site from each reference site. -### Output 3. Excel and JSON + It also determines the atomic mixing and occupacny information at the pair level. It extracts the tag from the .cif file if provided. + +`site_pairs.json` is produced shown below. ```json { - "Ni-Ni": { - "1830597": [ + "Co-Co": { + "250361": [ { - "mixing": "4", - "dist": "2.477" + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" } - ] - }, - "Ni-Ga": { - "1830597": [ + ], + "1955204": [ { - "mixing": "4", - "dist": "2.53" + "dist": 2.404, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" }, { - "mixing": "3", - "dist": "2.424" + "dist": 2.46, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + }, + { + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + } + ], + "1644636": [ + { + "dist": 2.49, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" + } + ], + } +} +``` + +`element_pairs.json` is generated that it determines the shortest distance for each bond pair in a file. + +```json +{ + "Co-Co": { + "250361": [ + { + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" + } + ], + "1955204": [ + { + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + } + ], + "1644636": [ + { + "dist": 2.49, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "lt", + "structure": "TbFe2" } ] } } ``` -Atomic mixing info mapping: +### Option 2. System Analysis + +System Analyiss is applicable for a folder containing either 2 or 3 unique elements. Four types are possible. + +``` +4 types of folders are processed: +- Type 1. Binary files, 2 unique elements +- Type 2. Binary files, 3 unique elements +- Type 3. Ternary files, 3 unique elements +- Type 4. Ternary and binary combined, 3 unique elements +``` + +Here is an example below. +``` +Available folders containing 2 or 3 unique elements: +1. 20240623_ErCoIn_nested, 3 elements (In, Er, Co), 152 files +2. 20240612_ternary_only, 3 elements (In, Er, Co), 2 files +3. 20240611_ternary_binary_combined, 3 elements (In, Er, Co), 5 files +4. 20240623_teranry_3_unique_elements, 2 elements (Er, Co), 3 files +5. 20240611_binary_2_unique_elements, 2 elements (Er, Co), 4 files```` +``` + +#### Output 2.1 Binary/ternary figures + +By deafult, all of the nested folders containing .cif files are automatically added. + +For Type 1, the following is generated. + +For Type 2, 3, 4, the following is generated. + + +#### Output 2.2 Color map + +Color map for each bond type and the overall is generated for Type 2, 3, 4 above. + + +### Option 3. Coordination Analysis + +#### Ouput 3.1 JSON + +It determines the best cooridnation geometry using 4 methods provided in `cifkit`. Save Excel file and JSON on nearest neighbor info. + +The Excel contains ∆ which is defined as the interactomic distance substracted by the sum of atomic radii. Note: For the CN methods, please refer to README.md. Note: ∆ is (interatomic distance - sum of atomic radii). +You may provide your radii values by modifying the radii.xlsx file. + ```python -categories_mapping = { - "1": "Deficiency with atomic mixing", - "2": "Full occupancy with atomic mixing", - "3": "Deficiency without atomic mixing", - "4": "Full occupancy", - } +{ + "250361": { + "Co": [ + { + "connected_label": "Co", + "distance": 2.529, + "delta": 1.16, + "mixing": "full_occupancy", + "neighbor": 1 + }, + { + "connected_label": "Co", + "distance": 2.529, + "delta": 1.16, + "mixing": "full_occupancy", + "neighbor": 2 + }, + ... + { + "connected_label": "Er", + "distance": 2.966, + "delta": -0.603, + "mixing": "full_occupancy", + "neighbor": 10 + }, + { + "connected_label": "Er", + "distance": 2.966, + "delta": -0.603, + "mixing": "full_occupancy", + "neighbor": 11 + }, + { + "connected_label": "Er", + "distance": 2.966, + "delta": -0.603, + "mixing": "full_occupancy", + "neighbor": 12 + } + ] ``` -## Installation +#### Output 3.2 Excel -Simply copy and paste the following block. +A screenshot is provided below. Each sheet contains the file name and the formula associated with the file. + + +## Installation ```bash git clone https://github.com/bobleesj/cif-bond-analyzer.git cd cif-bond-analyzer -pip install pandas click gemmi matplotlib pytest sympy openpyxl +pip install -r requirements.txt python main.py ``` -The above method had no issue so far. But If you are interested in using `Conda` with a new environment run the following: +If you are interested in using `Conda` with a new environment run the following: ```bash git clone https://github.com/bobleesj/cif-bond-analyzer.git @@ -142,17 +297,6 @@ pip install -r requirements.txt python main.py ``` -### To customize - -### Ternary diagram legend position - -### Histograms width and x axis min and max values - -## Tutorial - -> If you are new to Conda (Python package manager), I have written a tutorial for you here [Intro to Python package manager for beginners (Ft. Conda with Cheatsheet](https://bobleesj.github.io/tutorial/2024/02/26/intro-to-python-package-manager.html). - - ## Contributors - Anton Oliynyk From 401eabcdfd4122d49625e792954e3d3ee5c90886 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 24 Jun 2024 22:45:17 -0400 Subject: [PATCH 32/35] Add images to README --- README.md | 59 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 59 insertions(+) diff --git a/README.md b/README.md index c4467e0..4f99b14 100644 --- a/README.md +++ b/README.md @@ -8,6 +8,7 @@ CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) file. + ### Overview 1. Choose the folder interactively and decided to inculde .cif files in nested folders. @@ -183,6 +184,33 @@ For each folder, CBA generates `.xlsx` and `.json` files containing the shortest } ``` +An Excel file containing the information and each sheet having the bond pair. + +[20240623_ErCoIn_nested_element_pairs.xlsx](https://github.com/user-attachments/files/15963693/20240623_ErCoIn_nested_element_pairs.xlsx) + +![Excel screenshot](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/d6bed0df-b9ea-4922-967b-4656bb3ab3e0) + + +``` +File Distance +1814810.cif 2.623 +1803318.cif 2.644 +1840445.cif 2.691 +1818414.cif 2.729 +1234747.cif 2.737 +1140826.cif 2.743 +1229705.cif 2.794 +1956508.cif 2.799 +1000761.cif 2.81 +1233938.cif 2.881 +1803512.cif 2.882 +1925389.cif 2.922 + +Average 2.771 +SD 0.094 +``` + + ### Option 2. System Analysis System Analyiss is applicable for a folder containing either 2 or 3 unique elements. Four types are possible. @@ -205,6 +233,7 @@ Available folders containing 2 or 3 unique elements: 5. 20240611_binary_2_unique_elements, 2 elements (Er, Co), 4 files```` ``` + #### Output 2.1 Binary/ternary figures By deafult, all of the nested folders containing .cif files are automatically added. @@ -213,11 +242,37 @@ For Type 1, the following is generated. For Type 2, 3, 4, the following is generated. +Customizaiton: You move the positino of the legend in the ternary diagram, you may modify the values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`. + +Individual hexagons are also produced. + +![composite_binary_2](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/b385fe6e-f17e-439d-99e8-694378c097a3) +![composite_ternary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/1cb0b0f8-501e-4c53-86fb-190e304f11a6) + + +![color_map_Er-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/2da0a905-b247-43ac-bebf-4afc4c0b0608) + +![color_map_In-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/874b083f-1aa3-4bd0-aba3-eb63bf5229e7) + +![color_map_overall](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/1a450ee5-053c-471e-b092-e1731427c2a0) + #### Output 2.2 Color map Color map for each bond type and the overall is generated for Type 2, 3, 4 above. +#### Output 2.3 Excel + +`system_analysis_files.xlsx` + +SA_main + + +`system_analysis_main.xlsx` + +SA_file + + ### Option 3. Coordination Analysis @@ -270,12 +325,16 @@ You may provide your radii values by modifying the radii.xlsx file. "neighbor": 12 } ] + } +} ``` #### Output 3.2 Excel A screenshot is provided below. Each sheet contains the file name and the formula associated with the file. +CN_excel + ## Installation From bfd70f9e1a4e06919f7f6497382a8d581440d5a0 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 25 Jun 2024 07:48:58 -0400 Subject: [PATCH 33/35] Add gif --- README.md | 64 ++++++++++++++++++------------------------- core/prompts/input.py | 4 +-- 2 files changed, 28 insertions(+), 40 deletions(-) diff --git a/README.md b/README.md index 4f99b14..bcb54fe 100644 --- a/README.md +++ b/README.md @@ -8,39 +8,48 @@ CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) file. +## Overview -### Overview +Defect .cif files. CBA is a prompt-based and codeless application built in Python. To begin, CBA detects folders containing .cif files located at the project level. It also counts .cif files that are nested within the folder. -1. Choose the folder interactively and decided to inculde .cif files in nested folders. -2. Preprocess .cif files and standarlize site labels -3. Move ill-formatted files +Preprocess .cif files and standarlize site labels. Due to atomic mixing, site labels may have a comma and symbols such as `M` is used. CBA reformats them that is easily parsable into an element. Also, we noticed that many files have problems with the author section and publication, we also remove the author loop section. + +Move ill-formatted files. 4. Choose one of the options 5. Generate a unitcell and a supercell by applying +-1, +-1, +-1 shifts in fractional coordinates. + 6. Generate a supercell for each file and determine the shortest distance and pair from each atomic site. The atomic site is selected based on the atom with the greatest number of minimum distances in the surrounding atoms. ## Demo -![CIF Bond Analyzer execution process](https://s12.gifyu.com/images/SViMw.gif) +The program has been designed to be run with intuitive user-interactive commands only. + +![CBA-demo-gif](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/fad16f21-93d8-4954-8efe-c04fbc68a9b7) ## How to use -Download all the required libraries. The code has been tested on Python version 3.10, 3.11, 3.12. +Download required depdencies. The code has been tested on Python version 3.10, 3.11, 3.12. ```bash pip install -r requirements.txt ``` -This command will start the program and prompt you to select a folder containing .`cif` files for analysis. +Run via: ```bash python main.py ``` -The following will prompt + +## Options + +CBA supports 3 options belows. ```text +python main.py + Welcome! Please choose an option to proceed: [1] Conduct site analysis. [2] Conduct system analysis. @@ -48,9 +57,6 @@ Welcome! Please choose an option to proceed: Enter your choice (1-3): ``` -## Options - -CBA supports 3 options with details provided below. ### Option 1. Site Analysis @@ -186,31 +192,9 @@ For each folder, CBA generates `.xlsx` and `.json` files containing the shortest An Excel file containing the information and each sheet having the bond pair. -[20240623_ErCoIn_nested_element_pairs.xlsx](https://github.com/user-attachments/files/15963693/20240623_ErCoIn_nested_element_pairs.xlsx) - ![Excel screenshot](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/d6bed0df-b9ea-4922-967b-4656bb3ab3e0) -``` -File Distance -1814810.cif 2.623 -1803318.cif 2.644 -1840445.cif 2.691 -1818414.cif 2.729 -1234747.cif 2.737 -1140826.cif 2.743 -1229705.cif 2.794 -1956508.cif 2.799 -1000761.cif 2.81 -1233938.cif 2.881 -1803512.cif 2.882 -1925389.cif 2.922 - -Average 2.771 -SD 0.094 -``` - - ### Option 2. System Analysis System Analyiss is applicable for a folder containing either 2 or 3 unique elements. Four types are possible. @@ -242,19 +226,23 @@ For Type 1, the following is generated. For Type 2, 3, 4, the following is generated. +How to customize: + Customizaiton: You move the positino of the legend in the ternary diagram, you may modify the values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`. Individual hexagons are also produced. -![composite_binary_2](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/b385fe6e-f17e-439d-99e8-694378c097a3) -![composite_ternary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/1cb0b0f8-501e-4c53-86fb-190e304f11a6) +![composite_binary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/2f0e7076-50cd-4356-8ca0-0714571d8944) + +![composite_ternary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/5620581c-9764-4b27-bf99-14e15adbb73b) +Ternary diagram -![color_map_Er-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/2da0a905-b247-43ac-bebf-4afc4c0b0608) +![ternary](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/7496f433-c218-49ac-8372-cb75a369e409) -![color_map_In-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/874b083f-1aa3-4bd0-aba3-eb63bf5229e7) +Binary files -![color_map_overall](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/1a450ee5-053c-471e-b092-e1731427c2a0) +![binary_single](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/21f25fb3-79ea-4cd1-931d-ad5b3ea55189) #### Output 2.2 Color map diff --git a/core/prompts/input.py b/core/prompts/input.py index 11b7dae..e2ce259 100644 --- a/core/prompts/input.py +++ b/core/prompts/input.py @@ -8,7 +8,7 @@ def prompt_to_include_nested_files() -> bool: click.echo( "\nWould you like to include nested .cif files in each folder above?" ) - add_nested_files = click.confirm("(Default: N)", default=False) + add_nested_files = click.confirm("(Default: Y)", default=True) return add_nested_files @@ -19,7 +19,7 @@ def prompt_to_use_CN_bond_fractions() -> bool: """ click.echo( "\nWould like to use bond fractions in coordination number geometry?" - " (for figures only)" + " (for .png only)" ) is_CN_used = click.confirm("(Default: N)", default=False) return is_CN_used From ff69ec1a6e44332d05b380e92c75b05ce2b753b1 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 25 Jun 2024 12:26:28 -0400 Subject: [PATCH 34/35] Update README.md --- README.md | 183 ++++++++++++++++++++++++++++-------------------------- 1 file changed, 94 insertions(+), 89 deletions(-) diff --git a/README.md b/README.md index bcb54fe..6df92e2 100644 --- a/README.md +++ b/README.md @@ -4,105 +4,98 @@ [![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) ![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) -## Description -CIF Bond Analyzer (CBA) is an interactive, command-line Python application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) file. +CIF Bond Analyzer (CBA) is an interactive, command-line-based application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) files. CBA offers (1) Site Analysis (2) System Analysis for binary/ternary systems, and (3) Coordination Analysis. The outputs are saved in .json, xlsl, and .png formats. -## Overview +The current README.md serves as a tutorial and documentation. -Defect .cif files. CBA is a prompt-based and codeless application built in Python. To begin, CBA detects folders containing .cif files located at the project level. It also counts .cif files that are nested within the folder. +## Demo -Preprocess .cif files and standarlize site labels. Due to atomic mixing, site labels may have a comma and symbols such as `M` is used. CBA reformats them that is easily parsable into an element. Also, we noticed that many files have problems with the author section and publication, we also remove the author loop section. +The code is designed to be used interactively without writing any code. -Move ill-formatted files. -4. Choose one of the options -5. Generate a unitcell and a supercell by applying +-1, +-1, +-1 shifts in fractional coordinates. +![CBA-demo-gif](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/fad16f21-93d8-4954-8efe-c04fbc68a9b7) -6. Generate a supercell for each file and determine the shortest distance and pair from each atomic site. The atomic site is selected based on the atom with the greatest number of minimum distances in the surrounding atoms. +## Installation and tutorial -## Demo +Copy each line to command-line applications. -The program has been designed to be run with intuitive user-interactive commands only. +```text +$ git clone https://github.com/bobleesj/cif-bond-analyzer.git +$ cd cif-bond-analyzer +$ pip install -r requirements.txt +$ python main.py +``` -![CBA-demo-gif](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/fad16f21-93d8-4954-8efe-c04fbc68a9b7) +Once the code is executed using `python main.py`, the following prompt will appear and ask to choose one of the three analysis options: +```text +Welcome! Please choose an option to proceed: +[1] Conduct site analysis. +[2] Conduct system analysis. +[3] Conduct coordination analysis. +Enter your choice (1-3): 1 +``` -## How to use +For any option, CBA asks you to choose folder(s) containing .cif files. -Download required depdencies. The code has been tested on Python version 3.10, 3.11, 3.12. +```text -```bash -pip install -r requirements.txt +Folders with .cif files: +1. 20240623_ErCoIn_nested, 16 files, 136 nested files +2. 20240612_ternary_only, 2 files +3. 20240611_ternary_binary_combined, 5 files +4. 20240623_teranry_3_unique_elements, 3 files +5. 20240611_binary_2_unique_elements, 4 files + +Would you like to process each folder above sequentially? +(Default: Y) [Y/n]: ``` -Run via: +You may then choose to process folders either sequentially or choose specific folders by entering numbers associated with the folders prompted. -```bash -python main.py -``` +## Preprocess +The following discusses formatting and supercell generation methods. -## Options +### 1. Format files -CBA supports 3 options belows. +CBA uses the `CifEnsemble` object from `cifkit` to conduct preprocessing automatically. -```text -python main.py +CBA standardizes the site labels in `atom_site_label`. Some site labels may contain a comma or a symbol such as `M` due to atomic mixing. CBA reformats each `atom_site_label` so it can be parsed into an element type that matches `atom_site_type_symbol`. -Welcome! Please choose an option to proceed: -[1] Conduct site analysis. -[2] Conduct system analysis. -[3] Conduct coordination analysis. -Enter your choice (1-3): -``` +CBA removes the content of `publ_author_address`. This section often has an incorrect format which otherwise requires manual modifications. +CBA relocates any ill-formatted files such as duplicate labels in `atom_site_label`, missing fractional coordinates, and files that generate a supercell. -### Option 1. Site Analysis +### 2. Supercell generation -From a single `.cif` file, a supercell is generated and determines the shortest distance and the connecting site. +For each `.cif` file, a unit cell is generated by applying the symmetry operations. Supercell is generated by applying +-1, +-1, +-1 shifts from the unit cell. -#### Output 1.1 text summary +### 3. Atomic mixing info -A text file `summary.txt` is generated in the folder to provide an overview of the shortest bonding pairs and missing pairs in the selected folders. +Each bonding pair is defined with one of the four atomic mixing categories: -```txt -Summary: -Pair: In-In, Count: 4, Distances: 2.736, 2.782, 2.785, 2.793 -Pair: Pd-Ge, Count: 4, Distances: 2.449, 2.455, 2.489, 2.672 -Pair: Pd-Sb, Count: 4, Distances: 2.505, 2.700, 2.737, 2.793 -Pair: Si-Si, Count: 4, Distances: 1.975, 2.289, 2.325, 2.533 -Pair: Rh-Ge, Count: 2, Distances: 2.484, 2.495 -Pair: Ru-Si, Count: 2, Distances: 2.394, 2.519 -Pair: Sb-Sb, Count: 2, Distances: 2.573, 2.793 -Pair: Co-Ga, Count: 1, Distances: 2.485 -Pair: Co-Sb, Count: 1, Distances: 2.594 -Pair: Co-Sn, Count: 1, Distances: 2.737 +- **Full occupancy** is assigned when a single atomic site occupies the fractional coordinate with an occupancy value of 1. +- **Full occupancy with mixing** is assigned when multiple atomic sites collectively occupy the fractional coordinate to a sum of 1. +- **Deficiency without mixing** is assigned when a single atomic site occupying the fractional coordinate with a sum less than 1. +- **Deficiency with atomic mixing** is assigned when multiple atomic sites occupy the fractional coordinate with a sum less than 1. -Missing pairs: -Co-In -Co-Ir -Co-Ni -Co-Pd -Co-Pt -Co-Rh -Co-Si -Fe-Co -``` +## Analysis Options -#### Output 1.2 histograms +CBA provides 3 options for analysis. -In the `output` folder, histograms per shortest pair distance from each atom will be saved. +### Option 1. Site Analysis -![Histograms for label pair](https://s9.gifyu.com/images/SViMv.png) +Site Analysis determines the shortest distance and its nearest neighbor for each label in `atom_site_label`. -To modify the histograms, run `python plot-histogram.py`. This script allows you to interactively specify parameters, such as the bin width and x-axis range: +For each atom in the unit cell, Euclidean distances are calculated from the atom to all atoms in the supercell. The position of the atom in the unit cell for each site label is determined based on the atom with the greatest number of shortest distances to its neighbors. -#### Output 1.3 Excel and JSON +Assume `.cif` contains four site labels: `Er1`, `Er2`, `Er3`, and `Er4`. The bonding pair from the site label `Er4` and its nearest neighbor `Er2` is unique and recorded. The bonding pair from `Er3` to `Er2` is also considered unique. However, the pairs `Er4-Er2` and `Er2-Er4` are considered identical. Out of the two pairs, the one with the shorter distance is recorded. -For each folder, CBA generates `.xlsx` and `.json` files containing the shortest distance and the connecting site from each reference site. +#### Output 1.1 Excel and JSON - It also determines the atomic mixing and occupacny information at the pair level. It extracts the tag from the .cif file if provided. +For each folder, CBA generates `.xlsx` and `.json` files containing site data described above. It also determines the atomic mixing and occupacny information at the pair level. It extracts the tag from the .cif file if provided. `site_pairs.json` is produced shown below. @@ -119,13 +112,6 @@ For each folder, CBA generates `.xlsx` and `.json` files containing the shortest } ], "1955204": [ - { - "dist": 2.404, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - }, { "dist": 2.46, "mixing": "full_occupancy", @@ -140,16 +126,7 @@ For each folder, CBA generates `.xlsx` and `.json` files containing the shortest "tag": "hex", "structure": "Th2Ni17" } - ], - "1644636": [ - { - "dist": 2.49, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } - ], + ] } } ``` @@ -176,15 +153,6 @@ For each folder, CBA generates `.xlsx` and `.json` files containing the shortest "tag": "hex", "structure": "Th2Ni17" } - ], - "1644636": [ - { - "dist": 2.49, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "lt", - "structure": "TbFe2" - } ] } } @@ -194,6 +162,43 @@ An Excel file containing the information and each sheet having the bond pair. ![Excel screenshot](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/d6bed0df-b9ea-4922-967b-4656bb3ab3e0) +#### Output 1.2 text summary + +A text file `output/summary_element.txt` is generated in the folder to provide an overview of the shortest bonding pairs and missing pairs in the selected folders across all files. + +```txt +Summary: +Pair: In-In, Count: 4, Distances: 2.736, 2.782, 2.785, 2.793 +Pair: Pd-Ge, Count: 4, Distances: 2.449, 2.455, 2.489, 2.672 +Pair: Pd-Sb, Count: 4, Distances: 2.505, 2.700, 2.737, 2.793 +Pair: Si-Si, Count: 4, Distances: 1.975, 2.289, 2.325, 2.533 +Pair: Rh-Ge, Count: 2, Distances: 2.484, 2.495 +Pair: Ru-Si, Count: 2, Distances: 2.394, 2.519 +Pair: Sb-Sb, Count: 2, Distances: 2.573, 2.793 +Pair: Co-Ga, Count: 1, Distances: 2.485 +Pair: Co-Sb, Count: 1, Distances: 2.594 +Pair: Co-Sn, Count: 1, Distances: 2.737 + +Missing pairs: +Co-In +Co-Ir +Co-Ni +Co-Pd +Co-Pt +Co-Rh +Co-Si +Fe-Co +``` + +#### Output 1.3 histograms + +In the `output` folder, histograms per shortest pair distance from each atom will be saved. + +![Histograms for label pair](https://s9.gifyu.com/images/SViMv.png) + +To modify the histograms, run `python plot-histogram.py`. This script allows you to interactively specify parameters, such as the bin width and x-axis range: + + ### Option 2. System Analysis From f5083ea72f177cc0b47ea15cd31a301098b0d4f7 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Tue, 25 Jun 2024 15:16:24 -0400 Subject: [PATCH 35/35] Update README.md --- .github/ISSUE_TEMPLATE/bug_report.md | 24 ++- .github/ISSUE_TEMPLATE/feature_request.md | 7 +- README.md | 246 ++++++++++------------ 3 files changed, 128 insertions(+), 149 deletions(-) diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index dd84ea7..9b77ea7 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -1,10 +1,9 @@ --- name: Bug report about: Create a report to help us improve -title: '' -labels: '' -assignees: '' - +title: "" +labels: "" +assignees: "" --- **Describe the bug** @@ -12,6 +11,7 @@ A clear and concise description of what the bug is. **To Reproduce** Steps to reproduce the behavior: + 1. Go to '...' 2. Click on '....' 3. Scroll down to '....' @@ -24,15 +24,17 @@ A clear and concise description of what you expected to happen. If applicable, add screenshots to help explain your problem. **Desktop (please complete the following information):** - - OS: [e.g. iOS] - - Browser [e.g. chrome, safari] - - Version [e.g. 22] + +- OS: [e.g. iOS] +- Browser [e.g. chrome, safari] +- Version [e.g. 22] **Smartphone (please complete the following information):** - - Device: [e.g. iPhone6] - - OS: [e.g. iOS8.1] - - Browser [e.g. stock browser, safari] - - Version [e.g. 22] + +- Device: [e.g. iPhone6] +- OS: [e.g. iOS8.1] +- Browser [e.g. stock browser, safari] +- Version [e.g. 22] **Additional context** Add any other context about the problem here. diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index bbcbbe7..2bc5d5f 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -1,10 +1,9 @@ --- name: Feature request about: Suggest an idea for this project -title: '' -labels: '' -assignees: '' - +title: "" +labels: "" +assignees: "" --- **Is your feature request related to a problem? Please describe.** diff --git a/README.md b/README.md index 6df92e2..0bab605 100644 --- a/README.md +++ b/README.md @@ -2,23 +2,26 @@ ![Header](https://s9.gifyu.com/images/SViLp.png) -[![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) ![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) +[![Integration tests](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml/badge.svg)](https://github.com/bobleesj/cif-bond-analyzer/actions/workflows/python-run-pytest.yml) ![Python 3.10](https://img.shields.io/badge/python-3.10-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg) ![Python 3.11](https://img.shields.io/badge/python-3.12-blue.svg) - -CIF Bond Analyzer (CBA) is an interactive, command-line-based application designed for the high-throughput extraction of bonding information from CIF (Crystallographic Information File) files. CBA offers (1) Site Analysis (2) System Analysis for binary/ternary systems, and (3) Coordination Analysis. The outputs are saved in .json, xlsl, and .png formats. +The CIF Bond Analyzer (CBA) is an interactive, command-line-based application designed for high-throughput extraction of bonding information from CIF (Crystallographic Information File) files. CBA offers Site Analysis, System Analysis for binary/ternary systems, and Coordination Analysis. The outputs are saved in `.json`, `.xlsx`, and `.png `formats. The current README.md serves as a tutorial and documentation. +## Value + +CBA simplifies crystal structure analysis by automating the extraction of minimum bond lengths, which are crucial for understanding geometric configurations and identifying irregularities. Histograms and figures assist in identifying distinct bond lengths and structural patterns. + + ## Demo -The code is designed to be used interactively without writing any code. +The code is designed for interactive use without the need to write any code. ![CBA-demo-gif](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/fad16f21-93d8-4954-8efe-c04fbc68a9b7) - ## Installation and tutorial -Copy each line to command-line applications. +Copy each line into your command-line applications: ```text $ git clone https://github.com/bobleesj/cif-bond-analyzer.git @@ -27,7 +30,7 @@ $ pip install -r requirements.txt $ python main.py ``` -Once the code is executed using `python main.py`, the following prompt will appear and ask to choose one of the three analysis options: +Once the code is executed using `python main.py`, the following prompt will appear, asking you to choose one of the three analysis options: ```text Welcome! Please choose an option to proceed: @@ -37,7 +40,7 @@ Welcome! Please choose an option to proceed: Enter your choice (1-3): 1 ``` -For any option, CBA asks you to choose folder(s) containing .cif files. +For any option, CBA will ask you to choose folders containing `.cif` files: ```text @@ -49,32 +52,33 @@ Folders with .cif files: 5. 20240611_binary_2_unique_elements, 4 files Would you like to process each folder above sequentially? -(Default: Y) [Y/n]: +(Default: Y) [Y/n]: ``` -You may then choose to process folders either sequentially or choose specific folders by entering numbers associated with the folders prompted. +You may then choose to process folders either sequentially or select specific folders by entering numbers associated with the folders prompted. +For each folder, CBA generates site pair data saved in `site_pairs.json` or `site_pairs.xlsx`. ## Preprocess -The following discusses formatting and supercell generation methods. +The following discusses formatting, supercell generation, and atomic mixing information. ### 1. Format files CBA uses the `CifEnsemble` object from `cifkit` to conduct preprocessing automatically. -CBA standardizes the site labels in `atom_site_label`. Some site labels may contain a comma or a symbol such as `M` due to atomic mixing. CBA reformats each `atom_site_label` so it can be parsed into an element type that matches `atom_site_type_symbol`. +- CBA standardizes the site labels in `atom_site_label`. Some site labels may contain a comma or a symbol such as `M` due to atomic mixing. CBA reformats each `atom_site_label` so it can be parsed into an element type that matches `atom_site_type_symbol`. -CBA removes the content of `publ_author_address`. This section often has an incorrect format which otherwise requires manual modifications. +- CBA removes the content of `publ_author_address`. This section often has an incorrect format that otherwise requires manual modifications. -CBA relocates any ill-formatted files such as duplicate labels in `atom_site_label`, missing fractional coordinates, and files that generate a supercell. +- CBA relocates any ill-formatted files, such as those with duplicate labels in `atom_site_label`, missing fractional coordinates, or files that require supercell generation. ### 2. Supercell generation -For each `.cif` file, a unit cell is generated by applying the symmetry operations. Supercell is generated by applying +-1, +-1, +-1 shifts from the unit cell. +For each `.cif` file, a unit cell is generated by applying the symmetry operations. A supercell is generated by applying ±1 shifts from the unit cell. ### 3. Atomic mixing info -Each bonding pair is defined with one of the four atomic mixing categories: +Each bonding pair is defined with one of four atomic mixing categories: - **Full occupancy** is assigned when a single atomic site occupies the fractional coordinate with an occupancy value of 1. - **Full occupancy with mixing** is assigned when multiple atomic sites collectively occupy the fractional coordinate to a sum of 1. @@ -83,88 +87,86 @@ Each bonding pair is defined with one of the four atomic mixing categories: ## Analysis Options -CBA provides 3 options for analysis. +CBA provides three options for analysis. -### Option 1. Site Analysis +### Option 1. Site Analysis -Site Analysis determines the shortest distance and its nearest neighbor for each label in `atom_site_label`. +- **Purpose:** Site Analysis determines the shortest distance and its nearest neighbor for each label in `atom_site_label`. -For each atom in the unit cell, Euclidean distances are calculated from the atom to all atoms in the supercell. The position of the atom in the unit cell for each site label is determined based on the atom with the greatest number of shortest distances to its neighbors. +- **Process:** For each atom in the unit cell, Euclidean distances are calculated from the atom to all atoms in the supercell. The position of the atom in the unit cell for each site label is determined based on the atom with the greatest number of shortest distances to its neighbors. -Assume `.cif` contains four site labels: `Er1`, `Er2`, `Er3`, and `Er4`. The bonding pair from the site label `Er4` and its nearest neighbor `Er2` is unique and recorded. The bonding pair from `Er3` to `Er2` is also considered unique. However, the pairs `Er4-Er2` and `Er2-Er4` are considered identical. Out of the two pairs, the one with the shorter distance is recorded. +- **Example:** If a `.cif` file under `atom_site_label` contains four site labels: `Er1`, `Er2`, `Er3`, and `Er4`. The bonding pair from the site label `Er4` and its nearest neighbor `Er2` is unique and recorded. The bonding pair from `Er3` to `Er2` is also considered unique. However, the pairs `Er4-Er2` and `Er2-Er4` are considered identical. Out of the two pairs, the pair with the shorter distance is recorded below. #### Output 1.1 Excel and JSON -For each folder, CBA generates `.xlsx` and `.json` files containing site data described above. It also determines the atomic mixing and occupacny information at the pair level. It extracts the tag from the .cif file if provided. - -`site_pairs.json` is produced shown below. +Data for each folder is saved in `site_pairs.json` or `site_pairs.xlsx`. Below is an example of the JSON structure for bond pairs: ```json { - "Co-Co": { - "250361": [ - { - "dist": 2.529, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2" - } - ], - "1955204": [ - { - "dist": 2.46, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - }, - { - "dist": 2.274, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - } - ] - } + "Co-Co": { + "250361": [ + { + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" + } + ], + "1955204": [ + { + "dist": 2.46, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + }, + { + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + } + ] + } } ``` -`element_pairs.json` is generated that it determines the shortest distance for each bond pair in a file. +The minimum bond pair for each file is saved in `element_pairs.json` and `element_pairs.xlsx`. ```json { - "Co-Co": { - "250361": [ - { - "dist": 2.529, - "mixing": "full_occupancy", - "formula": "ErCo2", - "tag": "rt", - "structure": "MgCu2" - } - ], - "1955204": [ - { - "dist": 2.274, - "mixing": "full_occupancy", - "formula": "Er2Co17", - "tag": "hex", - "structure": "Th2Ni17" - } - ] - } + "Co-Co": { + "250361": [ + { + "dist": 2.529, + "mixing": "full_occupancy", + "formula": "ErCo2", + "tag": "rt", + "structure": "MgCu2" + } + ], + "1955204": [ + { + "dist": 2.274, + "mixing": "full_occupancy", + "formula": "Er2Co17", + "tag": "hex", + "structure": "Th2Ni17" + } + ] + } } ``` -An Excel file containing the information and each sheet having the bond pair. +Here is a screenshot of `element_pairs.xlsx`. ![Excel screenshot](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/d6bed0df-b9ea-4922-967b-4656bb3ab3e0) #### Output 1.2 text summary -A text file `output/summary_element.txt` is generated in the folder to provide an overview of the shortest bonding pairs and missing pairs in the selected folders across all files. +A summary text file, `summary_element.txt`, lists the shortest bonding pairs and identifies missing pairs across selected folders: ```txt Summary: @@ -192,90 +194,76 @@ Fe-Co #### Output 1.3 histograms -In the `output` folder, histograms per shortest pair distance from each atom will be saved. +`histogram_element_pair.png` and `histogram_site_pair.png` are used visualize data, with colors indicating atomic mixing types. + +- To modify the x-axis, run `python plot-histogram.py`. This script allows you to interactively specify parameters such as the bin width and x-axis range: ![Histograms for label pair](https://s9.gifyu.com/images/SViMv.png) -To modify the histograms, run `python plot-histogram.py`. This script allows you to interactively specify parameters, such as the bin width and x-axis range: +### Option 2. System Analysis +- **Purpose:** System Analysis provides an overview of bond fractions acquired from Option 1: Site Analysis, or bond fractions in coordination number geometries. +- **Scope:** System Analysis is applicable for folders containing either 2 or 3 unique elements. -### Option 2. System Analysis +4 types of folders are applicable for System Analysis. -System Analyiss is applicable for a folder containing either 2 or 3 unique elements. Four types are possible. - -``` -4 types of folders are processed: - Type 1. Binary files, 2 unique elements - Type 2. Binary files, 3 unique elements - Type 3. Ternary files, 3 unique elements - Type 4. Ternary and binary combined, 3 unique elements -``` -Here is an example below. -``` + +Here is an example of CBA detecting folders containing 2 or 3 unique elements. + +````` Available folders containing 2 or 3 unique elements: 1. 20240623_ErCoIn_nested, 3 elements (In, Er, Co), 152 files 2. 20240612_ternary_only, 3 elements (In, Er, Co), 2 files 3. 20240611_ternary_binary_combined, 3 elements (In, Er, Co), 5 files 4. 20240623_teranry_3_unique_elements, 2 elements (Er, Co), 3 files 5. 20240611_binary_2_unique_elements, 2 elements (Er, Co), 4 files```` -``` - +````` #### Output 2.1 Binary/ternary figures -By deafult, all of the nested folders containing .cif files are automatically added. - -For Type 1, the following is generated. - -For Type 2, 3, 4, the following is generated. - -How to customize: -Customizaiton: You move the positino of the legend in the ternary diagram, you may modify the values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`. - -Individual hexagons are also produced. - -![composite_binary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/2f0e7076-50cd-4356-8ca0-0714571d8944) - -![composite_ternary_1](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/5620581c-9764-4b27-bf99-14e15adbb73b) - -Ternary diagram +For Types 2, 3, and 4: ![ternary](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/7496f433-c218-49ac-8372-cb75a369e409) -Binary files +To customize the legend position in the ternary diagram, you may modify the values of `X_SHIFT = 0.0` and `Y_SHIFT = 0.0` in `core/configs/ternary.py`. -![binary_single](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/21f25fb3-79ea-4cd1-931d-ad5b3ea55189) +For Type 1: +![binary_single](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/21f25fb3-79ea-4cd1-931d-ad5b3ea55189) #### Output 2.2 Color map -Color map for each bond type and the overall is generated for Type 2, 3, 4 above. +For Types 2, 3, and 4, color maps for each bond type and overall are generated. + +![color_map_overall](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/f5ca3dd2-c6cb-40b8-aff9-af2be90c700f) + +![color_map_In-In](https://github.com/bobleesj/cif-bond-analyzer/assets/14892262/8f6bd208-9e4d-4dfe-a6a1-04b70af1aacc) #### Output 2.3 Excel -`system_analysis_files.xlsx` +Bond count per each `cif` file is recorded in `system_analysis_files.xlsx`. SA_main - -`system_analysis_main.xlsx` +Average bond lenghts, count, and statistical values are recorded in `system_analysis_main.xlsx`. SA_file - ### Option 3. Coordination Analysis -#### Ouput 3.1 JSON - -It determines the best cooridnation geometry using 4 methods provided in `cifkit`. Save Excel file and JSON on nearest neighbor info. +- **Purpose:** This option determines the best coordination geometry using four methods provided in `cifkit`. Excel files and JSON are saved with nearest neighbor information. -The Excel contains ∆ which is defined as the interactomic distance substracted by the sum of atomic radii. Note: For the CN methods, please refer to README.md. Note: ∆ is (interatomic distance - sum of atomic radii). -You may provide your radii values by modifying the radii.xlsx file. +- **Customization:** The Excel contains `Δ`, which is defined as the interatomic distance subtracted by the sum of atomic radii. You may provide your radii values by modifying the radii.xlsx file. +#### Ouput 3.1 JSON ```python { @@ -296,13 +284,6 @@ You may provide your radii values by modifying the radii.xlsx file. "neighbor": 2 }, ... - { - "connected_label": "Er", - "distance": 2.966, - "delta": -0.603, - "mixing": "full_occupancy", - "neighbor": 10 - }, { "connected_label": "Er", "distance": 2.966, @@ -328,10 +309,9 @@ A screenshot is provided below. Each sheet contains the file name and the formul CN_excel - ## Installation -```bash +```text git clone https://github.com/bobleesj/cif-bond-analyzer.git cd cif-bond-analyzer pip install -r requirements.txt @@ -340,7 +320,7 @@ python main.py If you are interested in using `Conda` with a new environment run the following: -```bash +```text git clone https://github.com/bobleesj/cif-bond-analyzer.git cd cif-bond-analyzer conda create -n cif python=3.12 @@ -359,15 +339,13 @@ python main.py Please feel free to reach out via sl5400@columbia.edu for any questions. - ## Changelog -- 20240623 - Implement CN bond fractions, refactor code, nested code, add integration tests -- 20240331 - Added integration test for JSON result verification. -- 20240330 - Added sequential folder processing and customizable histogram generation. See [Pull #16](https://github.com/bobleesj/cif-bond-analyzer/pull/16). -- 20240326 - Implemented automatic preprocessing and relocation of unsupported CIF files. -- 20240311 - Integrated PEP8 linting with `black`. See [Pull #12](https://github.com/bobleesj/cif-bond-analyzer/pull/12). -- 20240310 - Enhanced output options to include both element-based and label-based data for Excel, JSON, and histograms. See [Pull #11](https://github.com/bobleesj/cif-bond-analyzer/pull/11). -- 20240301 - Provided translation options for unit cells with more than 100 atoms, either in all ±1 directions or just +1 in each. -- 20240301 - Displayed atom counts and execution time per file in Terminal; added CSV logging. -- 20240229 - Expanded file support to include all CIF files. +- 20240623 - Implement CN bond fractions, add GitHub CI. See Pull #17. +- 20240330 - Add sequential folder processing and customizable histogram generation. See [Pull #16](https://github.com/bobleesj/cif-bond-analyzer/pull/16). +- 20240326 - Implement automatic preprocessing and relocation of unsupported CIF files. +- 20240311 - Integrate PEP8 linting with `black`. See [Pull #12](https://github.com/bobleesj/cif-bond-analyzer/pull/12). +- 20240310 - Enhance output options to include both element-based and label-based data for Excel, JSON, and histograms. See [Pull #11](https://github.com/bobleesj/cif-bond-analyzer/pull/11). +- 20240301 - Provide translation options for unit cells with more than 100 atoms, either in all ±1 directions or just +1 in each. +- 20240301 - Display atom counts and execution time per file in Terminal; adds CSV logging. +- 20240229 - Expand file support to include all CIF files.