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{
"id": "mp-640286",
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"structure_string": "Ce4 Cu16 Sn4\n1.0\n7.918785 0.000000 0.000000\n0.000000 5.782850 0.000000\n0.000000 0.010423 9.177681\nCe Cu Sn\n4 16 4\ndirect\n0.122906 0.876922 0.973337 Ce\n0.875623 0.376112 0.526980 Ce\n0.622906 0.123078 0.026663 Ce\n0.375623 0.623888 0.473020 Ce\n0.856681 0.080150 0.783750 Cu\n0.641915 0.422859 0.282940 Cu\n0.141915 0.577141 0.717060 Cu\n0.330358 0.378469 0.883036 Cu\n0.430947 0.774288 0.796898 Cu\n0.501988 0.640688 0.055362 Cu\n0.666375 0.882647 0.615560 Cu\n0.995432 0.860561 0.562350 Cu\n0.066533 0.708865 0.301557 Cu\n0.001988 0.359312 0.944638 Cu\n0.830358 0.621531 0.116964 Cu\n0.166375 0.117353 0.384440 Cu\n0.495432 0.139439 0.437650 Cu\n0.356681 0.919850 0.216250 Cu\n0.930947 0.225712 0.203102 Cu\n0.566533 0.291135 0.698443 Cu\n0.254410 0.375291 0.162861 Sn\n0.252900 0.116829 0.660706 Sn\n0.752900 0.883171 0.339294 Sn\n0.754410 0.624709 0.837139 Sn\n",
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{
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"structure_string": "Ce4 Cu16 Sn4\n1.0\n5.131322 0.000000 0.000000\n0.000000 7.303367 0.000000\n0.000000 0.000000 11.055656\nCe Cu Sn\n4 16 4\ndirect\n0.161905 0.678306 0.993299 Ce\n0.661905 0.321694 0.506701 Ce\n0.338095 0.178306 0.006701 Ce\n0.838095 0.821694 0.493299 Ce\n0.068403 0.958100 0.803845 Cu\n0.931597 0.541900 0.303845 Cu\n0.568403 0.041900 0.696155 Cu\n0.853738 0.638805 0.748190 Cu\n0.611845 0.859069 0.884572 Cu\n0.858035 0.027160 0.040102 Cu\n0.353738 0.361195 0.751810 Cu\n0.141965 0.472840 0.540102 Cu\n0.388155 0.640931 0.384572 Cu\n0.641965 0.527160 0.959898 Cu\n0.646262 0.138805 0.251810 Cu\n0.146262 0.861195 0.248190 Cu\n0.358034 0.972840 0.459898 Cu\n0.431597 0.458100 0.196155 Cu\n0.888155 0.359069 0.115428 Cu\n0.111845 0.140931 0.615428 Cu\n0.636611 0.789847 0.182395 Sn\n0.363389 0.710153 0.682395 Sn\n0.136611 0.210153 0.317605 Sn\n0.863389 0.289847 0.817605 Sn\n",
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"volume": 414.32096560838994,
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"formula_full": "Ce4 Cu16 Sn4",
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},
{
"id": "mp-1226656",
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"structure_string": "Ce1 Cu2 Si1 Ge1\n1.0\n-2.064214 2.064214 4.992713\n2.064214 -2.064214 4.992713\n2.064214 2.064214 -4.992713\nCe Cu Si Ge\n1 2 1 1\ndirect\n0.001858 0.001858 0.000000 Ce\n0.745686 0.245686 0.500000 Cu\n0.245686 0.745686 0.500000 Cu\n0.624862 0.624862 0.000000 Si\n0.381908 0.381908 0.000000 Ge\n",
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"formula_reduced": "CeCu2SiGe",
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"spacegroup": 107
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{
"id": "mp-1213794",
"created_at": "2022-09-04T14:39:18.969177Z",
"structure_string": "Ce2 Cu4 Si2\n1.0\n1.990492 -8.701563 0.000000\n1.990492 8.701563 0.000000\n0.000000 0.000000 4.078338\nCe Cu Si\n2 4 2\ndirect\n0.610137 0.389863 0.250000 Ce\n0.389863 0.610137 0.750000 Ce\n0.962434 0.037566 0.250000 Cu\n0.037566 0.962434 0.750000 Cu\n0.249297 0.750703 0.250000 Cu\n0.750703 0.249297 0.750000 Cu\n0.825916 0.174084 0.250000 Si\n0.174084 0.825916 0.750000 Si\n",
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"formula_full": "Ce2 Cu4 Si2",
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{
"id": "mp-1214035",
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"structure_string": "Ce6 Cu24 P12\n1.0\n0.000000 0.000000 3.845246\n10.915552 0.000000 0.000000\n0.000000 14.717318 0.000000\nCe Cu P\n6 24 12\ndirect\n0.000000 0.122032 0.727013 Ce\n0.000000 0.877968 0.272987 Ce\n0.500000 0.377968 0.227013 Ce\n0.500000 0.622032 0.772987 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.071097 0.438184 Cu\n0.000000 0.928903 0.561816 Cu\n0.500000 0.428903 0.938184 Cu\n0.500000 0.571097 0.061816 Cu\n0.000000 0.397175 0.053361 Cu\n0.000000 0.602825 0.946639 Cu\n0.500000 0.102825 0.553361 Cu\n0.500000 0.897175 0.446639 Cu\n0.000000 0.577853 0.330068 Cu\n0.000000 0.422147 0.669932 Cu\n0.500000 0.922147 0.830068 Cu\n0.500000 0.077853 0.169932 Cu\n0.000000 0.265707 0.535510 Cu\n0.000000 0.734293 0.464490 Cu\n0.500000 0.234293 0.035510 Cu\n0.500000 0.765707 0.964490 Cu\n0.000000 0.743641 0.088634 Cu\n0.000000 0.256359 0.911366 Cu\n0.500000 0.756359 0.588634 Cu\n0.500000 0.243641 0.411366 Cu\n0.000000 0.174421 0.287295 Cu\n0.000000 0.825579 0.712705 Cu\n0.500000 0.325579 0.787295 Cu\n0.500000 0.674421 0.212705 Cu\n0.000000 0.371552 0.383559 P\n0.000000 0.628448 0.616441 P\n0.500000 0.128448 0.883559 P\n0.500000 0.871552 0.116441 P\n0.000000 0.556014 0.164619 P\n0.000000 0.443986 0.835381 P\n0.500000 0.943986 0.664619 P\n0.500000 0.056014 0.335381 P\n0.000000 0.205385 0.131191 P\n0.000000 0.794615 0.868809 P\n0.500000 0.294615 0.631191 P\n0.500000 0.705385 0.368809 P\n",
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"formula_full": "Ce6 Cu24 P12",
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{
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"structure_string": "Ce2 Cu4\n1.0\n-2.198036 3.321349 3.767821\n2.198036 -3.321349 3.767821\n2.198036 3.321349 -3.767821\nCe Cu\n2 4\ndirect\n0.725770 0.475770 0.250000 Ce\n0.274230 0.524230 0.750000 Ce\n0.701244 0.166067 0.535176 Cu\n0.298756 0.833933 0.464824 Cu\n0.130891 0.166067 0.964824 Cu\n0.869109 0.833933 0.035176 Cu\n",
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{
"id": "mp-636198",
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{
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{
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"structure_string": "Ce4 Cr4 Se12\n1.0\n3.976248 0.000000 0.000000\n0.000000 8.149798 0.000000\n0.000000 0.000000 13.647418\nCe Cr Se\n4 4 12\ndirect\n0.250000 0.094337 0.171954 Ce\n0.750000 0.905663 0.828046 Ce\n0.250000 0.594337 0.328046 Ce\n0.750000 0.405663 0.671954 Ce\n0.250000 0.338712 0.948002 Cr\n0.750000 0.661288 0.051998 Cr\n0.250000 0.838712 0.551998 Cr\n0.750000 0.161288 0.448002 Cr\n0.750000 0.014405 0.609323 Se\n0.250000 0.985595 0.390677 Se\n0.750000 0.514405 0.890677 Se\n0.250000 0.485595 0.109323 Se\n0.750000 0.311523 0.286451 Se\n0.250000 0.688477 0.713549 Se\n0.750000 0.811523 0.213549 Se\n0.250000 0.188477 0.786451 Se\n0.750000 0.157034 0.005603 Se\n0.250000 0.842966 0.994397 Se\n0.750000 0.657034 0.494397 Se\n0.250000 0.342966 0.505603 Se\n",
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{
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{
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"structure_string": "Ce4 Cr4 Sb12\n1.0\n6.144345 0.000000 0.000000\n0.000000 6.279858 0.000000\n0.000000 0.000000 12.936427\nCe Cr Sb\n4 4 12\ndirect\n0.250000 0.503416 0.307745 Ce\n0.750000 0.496584 0.692255 Ce\n0.250000 0.003416 0.692255 Ce\n0.750000 0.996584 0.307745 Ce\n0.000000 0.750000 0.905823 Cr\n0.000000 0.250000 0.094177 Cr\n0.500000 0.250000 0.094177 Cr\n0.500000 0.750000 0.905823 Cr\n0.000000 0.750000 0.501138 Sb\n0.000000 0.250000 0.498862 Sb\n0.500000 0.250000 0.498862 Sb\n0.500000 0.750000 0.501138 Sb\n0.250000 0.599446 0.062719 Sb\n0.750000 0.400554 0.937281 Sb\n0.250000 0.099446 0.937281 Sb\n0.750000 0.900554 0.062719 Sb\n0.250000 0.002056 0.226294 Sb\n0.750000 0.997944 0.773706 Sb\n0.250000 0.502056 0.773706 Sb\n0.750000 0.497944 0.226294 Sb\n",
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{
"id": "mp-21871",
"created_at": "2022-09-04T14:48:24.458551Z",
"structure_string": "Ce4 Cr4 S12\n1.0\n3.772268 0.000000 0.000000\n0.000000 7.782304 0.000000\n0.000000 0.000000 12.915800\nCe Cr S\n4 4 12\ndirect\n0.250000 0.086997 0.827228 Ce\n0.750000 0.913003 0.172772 Ce\n0.250000 0.586997 0.672772 Ce\n0.750000 0.413003 0.327228 Ce\n0.250000 0.336996 0.052479 Cr\n0.750000 0.663004 0.947521 Cr\n0.250000 0.836996 0.447521 Cr\n0.750000 0.163004 0.552479 Cr\n0.250000 0.487244 0.892825 S\n0.750000 0.512756 0.107175 S\n0.250000 0.987244 0.607175 S\n0.750000 0.012756 0.392825 S\n0.250000 0.339620 0.493371 S\n0.750000 0.660380 0.506629 S\n0.250000 0.839620 0.006629 S\n0.750000 0.160380 0.993371 S\n0.750000 0.307669 0.714542 S\n0.250000 0.692331 0.285458 S\n0.750000 0.807669 0.785458 S\n0.250000 0.192331 0.214542 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Cr",
"S"
],
"chemical_system": "Ce-Cr-S",
"density": 5.050476840302933,
"density_atomic": 0.05274702296255445,
"volume": 379.16831845084727,
"volume_molar": 11.417024927217538,
"formula_full": "Ce4 Cr4 S12",
"formula_reduced": "CeCrS3",
"formula_anonymous": "ABC3",
"energy": -145.4414896,
"energy_per_atom": -7.272074480000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.4054896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.512657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.577000Z",
"spacegroup": 62
}
]
}