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@bobleesj
bobleesj committed Jul 3, 2024
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2 changes: 2 additions & 0 deletions README.md
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![Python 3.11](https://img.shields.io/badge/python-3.11-blue.svg)
![Python 3.12](https://img.shields.io/badge/python-3.12-blue.svg)
[![PyPi version](https://img.shields.io/pypi/v/cifkit.svg)](https://pypi.python.org/pypi/cifkit)
[![codecov](https://codecov.io/gh/bobleesj/bobleesj/graph/badge.svg?token=3KDQ4344V5)](https://codecov.io/gh/bobleesj/cif-cleaner)

[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://github.com/bobleesj/cifkit/blob/main/LICENSE)

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38 changes: 19 additions & 19 deletions docs/notebooks/02_cif_ensemble.ipynb
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},
{
"cell_type": "code",
"execution_count": 10,
"execution_count": 2,
"metadata": {},
"outputs": [
{
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},
{
"cell_type": "code",
"execution_count": 11,
"execution_count": 3,
"metadata": {},
"outputs": [
{
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},
{
"cell_type": "code",
"execution_count": 12,
"execution_count": 4,
"metadata": {},
"outputs": [
{
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"File count: 3\n",
"Directory path: Example.ErCoIn_folder_path\n",
"File paths: ['/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif']\n",
"Cif objects: [<cifkit.models.cif.Cif object at 0x16c818980>, <cifkit.models.cif.Cif object at 0x16c86a2d0>, <cifkit.models.cif.Cif object at 0x16c8cb0b0>]\n"
"Cif objects: [<cifkit.models.cif.Cif object at 0x1554895e0>, <cifkit.models.cif.Cif object at 0x155320980>, <cifkit.models.cif.Cif object at 0x1569ef7a0>]\n"
]
}
],
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},
{
"cell_type": "code",
"execution_count": 13,
"execution_count": 5,
"metadata": {},
"outputs": [
{
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"Formula: Er10Co9In20\n",
"Tag: \n",
"Mixing type: full_occupancy\n",
"Unique bond pairs: {('Er', 'Er'), ('Co', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'In'), ('Co', 'Co')}\n",
"Unique bond pairs: {('Co', 'In'), ('Er', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'Er'), ('Co', 'Co')}\n",
"\n",
"Er5In3.cif\n",
"Formula: Er5In3\n",
"Tag: \n",
"Mixing type: full_occupancy\n",
"Unique bond pairs: {('Er', 'Er'), ('In', 'In'), ('Er', 'In')}\n",
"Unique bond pairs: {('Er', 'In'), ('In', 'In'), ('Er', 'Er')}\n",
"\n",
"ErCoIn5.cif\n",
"Formula: ErCoIn5\n",
"Tag: rt\n",
"Mixing type: full_occupancy\n",
"Unique bond pairs: {('Er', 'Er'), ('Co', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'In'), ('Co', 'Co')}\n"
"Unique bond pairs: {('Co', 'In'), ('Er', 'In'), ('In', 'In'), ('Co', 'Er'), ('Er', 'Er'), ('Co', 'Co')}\n"
]
}
],
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},
{
"cell_type": "code",
"execution_count": 14,
"execution_count": 6,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Unique formulas: {'ErCoIn5', 'Er5In3', 'Er10Co9In20'}\n",
"Unique formulas: {'Er5In3', 'ErCoIn5', 'Er10Co9In20'}\n",
"Unique elements: {'In', 'Er', 'Co'}\n",
"Unique structures: {'Ho10Ni9In20', 'HoCoGa5', 'Mn5Si3'}\n",
"Unique atomic mixing types: {'full_occupancy'}\n",
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},
{
"cell_type": "code",
"execution_count": 15,
"execution_count": 7,
"metadata": {},
"outputs": [
{
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"Space group number stats: {129: 1, 193: 1, 123: 1}\n",
"Space group name stats: {'P4/nmm(originchoice2)': 1, 'P63/mcm': 1, 'P4/mmm': 1}\n",
"Composition type stats: {3: 2, 2: 1}\n",
"Unique elements stats: {'Er': 3, 'In': 3, 'Co': 2}\n",
"Unique elements stats: {'Co': 2, 'In': 3, 'Er': 3}\n",
"Site mixing type stats: {'full_occupancy': 3}\n",
"Supercell size stats: {2654: 1, 558: 1, 255: 1}\n",
"Min distance stats: {2.626: 1, 3.102: 1, 2.691: 1}\n",
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},
{
"cell_type": "code",
"execution_count": 16,
"execution_count": 8,
"metadata": {},
"outputs": [
{
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" '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif'}"
]
},
"execution_count": 16,
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
}
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},
{
"cell_type": "code",
"execution_count": 51,
"execution_count": 9,
"metadata": {},
"outputs": [
{
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"text": [
"\n",
"File paths containing Er or Co or In:\n",
"{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif'}\n",
"{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif'}\n",
"\n",
"File paths containing Er and In:\n",
"{'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif'}\n",
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},
{
"cell_type": "code",
"execution_count": 52,
"execution_count": 10,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"File paths with min distance between 1.0 Å and 3.0 Å:\n",
" {'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif'}\n",
" {'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/ErCoIn5.cif'}\n",
"File paths with supercell atom count above 500 and below 3000:\n",
" {'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif'}\n"
" {'/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er10Co9In20.cif', '/Users/imac/Downloads/cifkit/src/cifkit/data/ErCoIn/Er5In3.cif'}\n"
]
}
],
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