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Add missing file
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@fxcoudert
fxcoudert committed Apr 12, 2024
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16 changes: 16 additions & 0 deletions src/ELATE/refdata.py
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# -*- coding: utf-8 -*-

examples_3D = {
'FAU': ' 83.504 50.299 50.299 0.000 0.000 0.000 \n 83.504 50.299 0.000 0.000 0.000 \n 83.504 0.000 0.000 0.000 \n 19.636 0.000 0.000 \n 19.636 0.000 \n 19.636 \n',
'quartz': ' 87.64 6.99 11.91 -17.19 0.00 0.00\n 87.64 11.91 17.19 0.00 0.00\n 107.20 0.00 0.00 0.00\n 57.94 0.00 0.00\n 57.94 -17.19\n 39.88',
'MIL-53': '90.85 20.41 54.28 0.00 0.00 0.00 \n 65.56 12.36 0.00 0.00 0.00 \n 33.33 0.00 0.00 0.00 \n 7.24 0.00 0.00 \n 39.52 0.00 \n 8.27',
'ZnO': ' 246.73 126.66 104.60 0.00 0.00 0.00\n 246.73 104.60 0.00 0.00 0.00\n 241.26 0.00 0.00 0.00\n 56.48 0.00 0.00\n 56.48 0.00\n 60.04',
'TiO2': ' 358.94 214.65 184.58 0.00 0.00 0.00\n 358.94 184.58 0.00 0.00 0.00\n 619.22 0.00 0.00 0.00\n 161.49 0.00 0.00\n 161.49 0.00\n 276.56',
'NSI': ' 228.384 85.741 81.503 0.000 -0.737 0.000 \n 0.000 217.475 94.201 0.000 -20.213 0.000 \n 0.000 0.000 178.811 0.000 -9.472 0.000 \n 0.000 0.000 0.000 35.094 0.000 -17.851 \n 0.000 0.000 0.000 0.000 37.778 0.000 \n 0.000 0.000 0.000 0.000 0.000 42.708 ',
}

examples_2D = {
'phosphorene': ' 88.64 -23.71 0 \n -23.71 149.21 0 \n 0 0 24.5 ',
'Pd2O6Se2': ' 40.86 6.67 -14.75 \n 6.67 39.48 -15.81 \n -14.75 -15.81 14.93 ',
}

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