From fe7049fb11ea31232e09199eeda4a8e20426fe00 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Thu, 4 Jul 2024 18:37:33 -0400 Subject: [PATCH] Fix README grammar --- danila-test/250009.cif | 132 ------------------ danila-test/250685.cif | 302 ----------------------------------------- danila-test/260404.cif | 170 ----------------------- danila-test/261156.cif | 148 -------------------- danila-test/261241.cif | 134 ------------------ danila-test/453820.cif | 123 ----------------- 6 files changed, 1009 deletions(-) delete mode 100644 danila-test/250009.cif delete mode 100644 danila-test/250685.cif delete mode 100644 danila-test/260404.cif delete mode 100644 danila-test/261156.cif delete mode 100644 danila-test/261241.cif delete mode 100644 danila-test/453820.cif diff --git a/danila-test/250009.cif b/danila-test/250009.cif deleted file mode 100644 index a658e80..0000000 --- a/danila-test/250009.cif +++ /dev/null @@ -1,132 +0,0 @@ -############################################################################## -# # -# Os-Ru # Os0.5Ru0.5 # 250009 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250009 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250009 -_database_code_PDF 04-001-0009 - -# Entry summary - -_chemical_formula_structural 'Os~0.5~ Ru~0.5~' -_chemical_formula_sum 'Os0.50 Ru0.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg,hP2,194 -_chemical_formula_weight 145.6 - -# Bibliographic data - -_publ_section_title -'Metals and alloys of the platinum group' -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1959 -_journal_volume 1 -_journal_page_first 3 -_journal_page_last 18 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.719 -_cell_length_b 2.719 -_cell_length_c 4.302 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 27.54 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Os - Ru -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -OsM1 Os 2 c 0.333333 0.666667 0.25 0.5 -RuM2 Ru 2 c 0.333333 0.666667 0.25 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 17.56 -_cell_measurement_temperature ? -_cell_measurement_radiation ? -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250009 diff --git a/danila-test/250685.cif b/danila-test/250685.cif deleted file mode 100644 index 153d55b..0000000 --- a/danila-test/250685.cif +++ /dev/null @@ -1,302 +0,0 @@ -############################################################################## -# # -# Ce-La # La0.5Ce0.5 ht1 # 250685 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_250685 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 250685 -_database_code_PDF 04-001-0370 - -# Entry summary - -_chemical_formula_structural 'La~0.5~ Ce~0.5~' -_chemical_formula_sum 'Ce0.50 La0.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Cu,cF4,225 -_chemical_formula_weight 139.5 - -# Bibliographic data - -_publ_section_title -; -Lattice spacings and effective atomic diameters in the ternary systems formed by Th and Ce with Y, La, Gd and Er, and by Th, Pr and Y -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1967 -_journal_volume 13 -_journal_page_first 24 -_journal_page_last 44 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 5.2415 -_cell_length_b 5.2415 -_cell_length_c 5.2415 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 144 -_cell_formula_units_Z 4 -_space_group_IT_number 225 -_space_group_name_H-M_alt 'F m -3 m' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x, -y, -z' - 3 '-x, -y, z' - 4 '-x, -z, -y' - 5 '-x, -z, y' - 6 '-x, y, -z' - 7 '-x, y, z' - 8 '-x, z, -y' - 9 '-x, z, y' - 10 '-y, -x, -z' - 11 '-y, -x, z' - 12 '-y, -z, -x' - 13 '-y, -z, x' - 14 '-y, x, -z' - 15 '-y, x, z' - 16 '-y, z, -x' - 17 '-y, z, x' - 18 '-z, -x, -y' - 19 '-z, -x, y' - 20 '-z, -y, -x' - 21 '-z, -y, x' - 22 '-z, x, -y' - 23 '-z, x, y' - 24 '-z, y, -x' - 25 '-z, y, x' - 26 'x, -y, -z' - 27 'x, -y, z' - 28 'x, -z, -y' - 29 'x, -z, y' - 30 'x, y, -z' - 31 'x, z, -y' - 32 'x, z, y' - 33 'y, -x, -z' - 34 'y, -x, z' - 35 'y, -z, -x' - 36 'y, -z, x' - 37 'y, x, -z' - 38 'y, x, z' - 39 'y, z, -x' - 40 'y, z, x' - 41 'z, -x, -y' - 42 'z, -x, y' - 43 'z, -y, -x' - 44 'z, -y, x' - 45 'z, x, -y' - 46 'z, x, y' - 47 'z, y, -x' - 48 'z, y, x' - 49 'x, 1/2+y, 1/2+z' - 50 '-x, 1/2-y, 1/2-z' - 51 '-x, 1/2-y, 1/2+z' - 52 '-x, 1/2-z, 1/2-y' - 53 '-x, 1/2-z, 1/2+y' - 54 '-x, 1/2+y, 1/2-z' - 55 '-x, 1/2+y, 1/2+z' - 56 '-x, 1/2+z, 1/2-y' - 57 '-x, 1/2+z, 1/2+y' - 58 '-y, 1/2-x, 1/2-z' - 59 '-y, 1/2-x, 1/2+z' - 60 '-y, 1/2-z, 1/2-x' - 61 '-y, 1/2-z, 1/2+x' - 62 '-y, 1/2+x, 1/2-z' - 63 '-y, 1/2+x, 1/2+z' - 64 '-y, 1/2+z, 1/2-x' - 65 '-y, 1/2+z, 1/2+x' - 66 '-z, 1/2-x, 1/2-y' - 67 '-z, 1/2-x, 1/2+y' - 68 '-z, 1/2-y, 1/2-x' - 69 '-z, 1/2-y, 1/2+x' - 70 '-z, 1/2+x, 1/2-y' - 71 '-z, 1/2+x, 1/2+y' - 72 '-z, 1/2+y, 1/2-x' - 73 '-z, 1/2+y, 1/2+x' - 74 'x, 1/2-y, 1/2-z' - 75 'x, 1/2-y, 1/2+z' - 76 'x, 1/2-z, 1/2-y' - 77 'x, 1/2-z, 1/2+y' - 78 'x, 1/2+y, 1/2-z' - 79 'x, 1/2+z, 1/2-y' - 80 'x, 1/2+z, 1/2+y' - 81 'y, 1/2-x, 1/2-z' - 82 'y, 1/2-x, 1/2+z' - 83 'y, 1/2-z, 1/2-x' - 84 'y, 1/2-z, 1/2+x' - 85 'y, 1/2+x, 1/2-z' - 86 'y, 1/2+x, 1/2+z' - 87 'y, 1/2+z, 1/2-x' - 88 'y, 1/2+z, 1/2+x' - 89 'z, 1/2-x, 1/2-y' - 90 'z, 1/2-x, 1/2+y' - 91 'z, 1/2-y, 1/2-x' - 92 'z, 1/2-y, 1/2+x' - 93 'z, 1/2+x, 1/2-y' - 94 'z, 1/2+x, 1/2+y' - 95 'z, 1/2+y, 1/2-x' - 96 'z, 1/2+y, 1/2+x' - 97 '1/2+x, y, 1/2+z' - 98 '1/2-x, -y, 1/2-z' - 99 '1/2-x, -y, 1/2+z' - 100 '1/2-x, -z, 1/2-y' - 101 '1/2-x, -z, 1/2+y' - 102 '1/2-x, y, 1/2-z' - 103 '1/2-x, y, 1/2+z' - 104 '1/2-x, z, 1/2-y' - 105 '1/2-x, z, 1/2+y' - 106 '1/2-y, -x, 1/2-z' - 107 '1/2-y, -x, 1/2+z' - 108 '1/2-y, -z, 1/2-x' - 109 '1/2-y, -z, 1/2+x' - 110 '1/2-y, x, 1/2-z' - 111 '1/2-y, x, 1/2+z' - 112 '1/2-y, z, 1/2-x' - 113 '1/2-y, z, 1/2+x' - 114 '1/2-z, -x, 1/2-y' - 115 '1/2-z, -x, 1/2+y' - 116 '1/2-z, -y, 1/2-x' - 117 '1/2-z, -y, 1/2+x' - 118 '1/2-z, x, 1/2-y' - 119 '1/2-z, x, 1/2+y' - 120 '1/2-z, y, 1/2-x' - 121 '1/2-z, y, 1/2+x' - 122 '1/2+x, -y, 1/2-z' - 123 '1/2+x, -y, 1/2+z' - 124 '1/2+x, -z, 1/2-y' - 125 '1/2+x, -z, 1/2+y' - 126 '1/2+x, y, 1/2-z' - 127 '1/2+x, z, 1/2-y' - 128 '1/2+x, z, 1/2+y' - 129 '1/2+y, -x, 1/2-z' - 130 '1/2+y, -x, 1/2+z' - 131 '1/2+y, -z, 1/2-x' - 132 '1/2+y, -z, 1/2+x' - 133 '1/2+y, x, 1/2-z' - 134 '1/2+y, x, 1/2+z' - 135 '1/2+y, z, 1/2-x' - 136 '1/2+y, z, 1/2+x' - 137 '1/2+z, -x, 1/2-y' - 138 '1/2+z, -x, 1/2+y' - 139 '1/2+z, -y, 1/2-x' - 140 '1/2+z, -y, 1/2+x' - 141 '1/2+z, x, 1/2-y' - 142 '1/2+z, x, 1/2+y' - 143 '1/2+z, y, 1/2-x' - 144 '1/2+z, y, 1/2+x' - 145 '1/2+x, 1/2+y, z' - 146 '1/2-x, 1/2-y, -z' - 147 '1/2-x, 1/2-y, z' - 148 '1/2-x, 1/2-z, -y' - 149 '1/2-x, 1/2-z, y' - 150 '1/2-x, 1/2+y, -z' - 151 '1/2-x, 1/2+y, z' - 152 '1/2-x, 1/2+z, -y' - 153 '1/2-x, 1/2+z, y' - 154 '1/2-y, 1/2-x, -z' - 155 '1/2-y, 1/2-x, z' - 156 '1/2-y, 1/2-z, -x' - 157 '1/2-y, 1/2-z, x' - 158 '1/2-y, 1/2+x, -z' - 159 '1/2-y, 1/2+x, z' - 160 '1/2-y, 1/2+z, -x' - 161 '1/2-y, 1/2+z, x' - 162 '1/2-z, 1/2-x, -y' - 163 '1/2-z, 1/2-x, y' - 164 '1/2-z, 1/2-y, -x' - 165 '1/2-z, 1/2-y, x' - 166 '1/2-z, 1/2+x, -y' - 167 '1/2-z, 1/2+x, y' - 168 '1/2-z, 1/2+y, -x' - 169 '1/2-z, 1/2+y, x' - 170 '1/2+x, 1/2-y, -z' - 171 '1/2+x, 1/2-y, z' - 172 '1/2+x, 1/2-z, -y' - 173 '1/2+x, 1/2-z, y' - 174 '1/2+x, 1/2+y, -z' - 175 '1/2+x, 1/2+z, -y' - 176 '1/2+x, 1/2+z, y' - 177 '1/2+y, 1/2-x, -z' - 178 '1/2+y, 1/2-x, z' - 179 '1/2+y, 1/2-z, -x' - 180 '1/2+y, 1/2-z, x' - 181 '1/2+y, 1/2+x, -z' - 182 '1/2+y, 1/2+x, z' - 183 '1/2+y, 1/2+z, -x' - 184 '1/2+y, 1/2+z, x' - 185 '1/2+z, 1/2-x, -y' - 186 '1/2+z, 1/2-x, y' - 187 '1/2+z, 1/2-y, -x' - 188 '1/2+z, 1/2-y, x' - 189 '1/2+z, 1/2+x, -y' - 190 '1/2+z, 1/2+x, y' - 191 '1/2+z, 1/2+y, -x' - 192 '1/2+z, 1/2+y, x' -loop_ - _atom_type_symbol - Ce - La -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CeM1 Ce 4 a 0 0 0 0.5 -LaM2 La 4 a 0 0 0 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 6.44 -_cell_measurement_temperature 295 -_cell_measurement_radiation 'X-rays, Co Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'Debye-Scherrer film' -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 250685 diff --git a/danila-test/260404.cif b/danila-test/260404.cif deleted file mode 100644 index de57e53..0000000 --- a/danila-test/260404.cif +++ /dev/null @@ -1,170 +0,0 @@ -############################################################################## -# # -# Ge-Pr # PrGe ht # 260404 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_260404 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 260404 -_database_code_PDF 04-001-2029 - -# Entry summary - -_chemical_formula_structural 'Pr Ge' -_chemical_formula_sum 'Ge Pr' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type FeB-b,oP8,62 -_chemical_formula_weight 213.5 - -# Bibliographic data - -_publ_section_title -; -Ferromagnetism of NdGe and PrGe studied by neutron diffraction and magnetic measurements -; -_journal_coden_ASTM JCOMAH -_journal_name_full 'J. Less-Common Met.' -_journal_year 1985 -_journal_volume 111 -_journal_page_first 125 -_journal_page_last 138 -_journal_language English -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 8.278 -_cell_length_b 4.031 -_cell_length_c 5.971 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 199.24 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' -loop_ - _atom_type_symbol - Ge - Pr -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Ge Ge 4 c 0.0371 0.25 0.134 1 - Pr Pr 4 c 0.183 0.25 0.613 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 7.12 -_cell_measurement_temperature 8 -_cell_measurement_radiation neutrons -_cell_measurement_wavelength 2.3236 -_pd_proc_wavelength 2.3236 -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature 8 -_diffrn_measurement_device 'automatic diffractometer' -_diffrn_measurement_device_type -'Switzerland, Wurenlingen, Paul Scherrer Institute, SAPHIR reactor' -_diffrn_radiation_type neutrons -_diffrn_radiation_wavelength 2.3415 -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? -_pd_proc_ls_proof_R_factor 0.11 -_pd_proc_ls_proof_wR_factor 0.18 -_refine_ls_R_I_factor ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 0 1 4.85 2545 - 2 0 0 4.142 2461 - 2 0 1 3.403 879 - 0 1 1 3.342 791 - 1 1 1 3.099 1277 - 2 1 0 2.889 2953 - 1 0 2 2.81 2906 - 2 1 1 2.601 4925 - 3 0 1 2.506 3263 - 1 1 2 2.305 5455 - 3 1 1 2.128 1795 - 4 0 0 2.07 527 - 3 0 2 2.027 490 - 0 2 0 2.016 2009 - 4 0 1 1.956 1731 - 1 0 3 1.936 759 - 1 2 1 1.861 818 - 4 1 0 1.842 1067 - 2 2 0 1.813 569 - 3 1 2 1.811 1455 - 2 0 3 1.794 285 - 0 1 3 1.785 443 - 4 1 1 1.756 691 - 1 1 3 1.745 293 - 2 1 3 1.639 2025 - 1 2 2 1.638 1588 - 3 0 3 1.615 1080 - 5 0 1 1.596 182 - 3 2 1 1.571 2489 - 3 1 3 1.499 1066 - 0 0 4 1.493 1629 - 5 1 1 1.484 2024 - 5 0 2 1.448 705 - 4 2 0 1.444 364 - 4 0 3 1.435 1228 - 3 2 2 1.429 501 - -# End of data set 260404 diff --git a/danila-test/261156.cif b/danila-test/261156.cif deleted file mode 100644 index f387f3f..0000000 --- a/danila-test/261156.cif +++ /dev/null @@ -1,148 +0,0 @@ -############################################################################## -# # -# Pd-Sn # PdSn # 261156 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_261156 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 261156 -_database_code_PDF 04-001-2722 - -# Entry summary - -_chemical_formula_structural 'Pd Sn' -_chemical_formula_sum 'Pd Sn' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type FeAs,oP8,62 -_chemical_formula_weight 225.1 - -# Bibliographic data - -_publ_section_title -; -Zur Kenntnis des Aufbaus und der Kristallchemie einiger Edelmetallsysteme (Palladium-Blei, Palladium-Zinn, Iridium-Zinn, Rhodium-Zinn, Platin-Blei) -; -_journal_coden_ASTM MEFGAZ -_journal_name_full Metallforschung -_journal_year 1946 -_journal_volume 1 -_journal_page_first 137 -_journal_page_last 145 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 6.12 -_cell_length_b 3.86 -_cell_length_c 6.31 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 149.06 -_cell_formula_units_Z 4 -_space_group_IT_number 62 -_space_group_name_H-M_alt 'P n m a' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '1/2-x, 1/2+y, 1/2+z' - 4 '-x, -y, -z' - 5 '-x, 1/2+y, -z' - 6 '1/2+x, 1/2-y, 1/2-z' - 7 '1/2+x, y, 1/2-z' - 8 'x, 1/2-y, z' -loop_ - _atom_type_symbol - Pd - Sn -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Pd Pd 4 c 0.007 0.25 0.182 1 - Sn Sn 4 c 0.182 0.25 0.59 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas 9.4 -_exptl_crystal_density_diffrn 10.03 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device 'rotation photographs' -_diffrn_measurement_device_type ? -_diffrn_radiation_type 'X-rays, Cu Ka' -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# Published diffraction lines - -loop_ - _refln_index_h - _refln_index_k - _refln_index_l - _refln_d_spacing - _refln_intensity_meas - 1 1 1 2.887 5 - 0 1 2 2.784 4 - 1 2 0 2.381 3 - 1 1 2 2.275 6 - 1 2 1 2.233 7 - 0 2 2 2.191 3 - 0 1 3 1.985 2 - 0 3 1 1.932 7 - 1 0 3 1.843 4 - 1 3 1 1.732 3 - 2 1 2 1.596 5 - 0 4 0 1.53 3 - 0 4 1 1.486 3 - 0 3 3 1.465 3 - 2 2 2 1.452 3 - 1 4 0 1.41 3 - 1 4 1 1.39 4 - 2 3 1 1.371 4 - 1 2 4 1.319 2 - 1 4 2 1.297 3 - 0 4 3 1.239 3.3 - -# End of data set 261156 diff --git a/danila-test/261241.cif b/danila-test/261241.cif deleted file mode 100644 index a59208b..0000000 --- a/danila-test/261241.cif +++ /dev/null @@ -1,134 +0,0 @@ -############################################################################## -# # -# Co-Os # Os0.5Co0.5 # 261241 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_261241 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 261241 -_database_code_PDF 04-001-2805 - -# Entry summary - -_chemical_formula_structural 'Os~0.5~ Co~0.5~' -_chemical_formula_sum 'Co0.50 Os0.50' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type Mg,hP2,194 -_chemical_formula_weight 124.6 - -# Bibliographic data - -_publ_section_title -; -Zustandsbild und Gitterkonstanten der Legierungen des Kobalts mit Rhenium, Ruthenium, Osmium, Rhodium und Iridium -; -_journal_coden_ASTM ZEMTAE -_journal_name_full 'Z. Metallkd.' -_journal_year 1952 -_journal_volume 43 -_journal_page_first 444 -_journal_page_last 449 -_journal_language German -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 2.66 -_cell_length_b 2.66 -_cell_length_c 4.24 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 120 -_cell_volume 25.98 -_cell_formula_units_Z 2 -_space_group_IT_number 194 -_space_group_name_H-M_alt 'P 63/m m c' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '-x+y, -x, 1/2-z' - 3 '-x+y, -x, z' - 4 '-x+y, y, 1/2-z' - 5 '-x+y, y, z' - 6 '-x, -x+y, -z' - 7 '-x, -x+y, 1/2+z' - 8 '-x, -y, -z' - 9 '-x, -y, 1/2+z' - 10 '-y, -x, 1/2-z' - 11 '-y, -x, z' - 12 '-y, x-y, 1/2-z' - 13 '-y, x-y, z' - 14 'x, x-y, 1/2-z' - 15 'x, x-y, z' - 16 'x, y, 1/2-z' - 17 'x-y, -y, -z' - 18 'x-y, -y, 1/2+z' - 19 'x-y, x, -z' - 20 'x-y, x, 1/2+z' - 21 'y, -x+y, -z' - 22 'y, -x+y, 1/2+z' - 23 'y, x, -z' - 24 'y, x, 1/2+z' -loop_ - _atom_type_symbol - Co - Os -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy -CoM1 Co 2 c 0.333333 0.666667 0.25 0.5 -OsM2 Os 2 c 0.333333 0.666667 0.25 0.5 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 15.92 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Co K' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device ? -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 261241 diff --git a/danila-test/453820.cif b/danila-test/453820.cif deleted file mode 100644 index 4252d5e..0000000 --- a/danila-test/453820.cif +++ /dev/null @@ -1,123 +0,0 @@ -############################################################################## -# # -# Rh-Si # RhSi ht # 453820 # -# # -############################################################################## -# # -# Pearson's Crystal Data # -# Crystal Structure Database for Inorganic Compounds (on DVD) # -# Release 2023/24 # -# Editors: Pierre Villars and Karin Cenzual # -# # -# Copyright (c) ASM International & Material Phases Data System (MPDS), # -# Switzerland & National Institute for Materials Science (NIMS), Japan, 2023 # -# All rights reserved. Version 2023.07 # -# # -# This copy of Pearson's Crystal Data is licensed to: # -# Hunter College - City University of New York # -# # -############################################################################## - -data_453820 -_audit_creation_date 2024-02-18 -_audit_creation_method -; -Pearson's Crystal Data browser -; -#_database_code_PCD 453820 -_database_code_PDF 04-003-2893 - -# Entry summary - -_chemical_formula_structural 'Rh Si' -_chemical_formula_sum 'Rh Si' -_chemical_name_mineral ? -_chemical_compound_source ? -_chemical_name_structure_type FeSi,cP8,198 -_chemical_formula_weight 131.0 -_chemical_melting_point 1725 - -# Bibliographic data - -_publ_section_title 'The rhodium-silicon phase diagram' -_journal_coden_ASTM DANKAS -_journal_name_full 'Dokl. Akad. Nauk SSSR' -_journal_year 1987 -_journal_volume 296 -_journal_page_first 100 -_journal_page_last 102 -_journal_language Russian -loop_ - _publ_author_name - _publ_author_address -'' -; -; - -# Standardized crystallographic data - -_cell_length_a 4.68 -_cell_length_b 4.68 -_cell_length_c 4.68 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_cell_volume 102.5 -_cell_formula_units_Z 4 -_space_group_IT_number 198 -_space_group_name_H-M_alt 'P 21 3' -loop_ - _space_group_symop_id - _space_group_symop_operation_xyz - 1 'x, y, z' - 2 '1/2-x, -y, 1/2+z' - 3 '-x, 1/2+y, 1/2-z' - 4 '1/2-y, -z, 1/2+x' - 5 '-y, 1/2+z, 1/2-x' - 6 '1/2-z, -x, 1/2+y' - 7 '-z, 1/2+x, 1/2-y' - 8 '1/2+x, 1/2-y, -z' - 9 '1/2+y, 1/2-z, -x' - 10 'y, z, x' - 11 '1/2+z, 1/2-x, -y' - 12 'z, x, y' - -# Atomic positions taken from type-defining entry - -loop_ - _atom_type_symbol - Si - Rh -loop_ - _atom_site_label - _atom_site_type_symbol - _atom_site_symmetry_multiplicity - _atom_site_Wyckoff_symbol - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_occupancy - Si1 Si 4 a 0.09262 0.09262 0.09262 1 - Rh1 Rh 4 a 0.3865 0.3865 0.3865 1 - - -_exptl_crystal_colour ? -_exptl_crystal_density_meas ? -_exptl_crystal_density_diffrn 8.49 -_cell_measurement_temperature ? -_cell_measurement_radiation 'X-rays, Cr Ka, Cu Ka' -_cell_measurement_reflns_used ? -_diffrn_ambient_temperature ? -_diffrn_measurement_device film -_diffrn_measurement_device_type ? -_diffrn_radiation_type ? -_diffrn_reflns_number ? -_exptl_absorpt_coefficient_mu ? -_exptl_absorpt_correction_type ? -_computing_structure_solution ? -_refine_ls_number_parameters ? -_refine_ls_number_reflns ? -_refine_ls_R_factor_gt ? -_refine_ls_wR_factor_gt ? - -# End of data set 453820