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{
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{
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{
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"created_at": "2022-09-04T14:43:59.191577Z",
"structure_string": "K6 Cu4 Bi10 S20\n1.0\n4.057851 0.000000 0.000000\n0.000000 14.404692 0.000000\n0.000000 0.000000 17.887246\nK Cu Bi S\n6 4 10 20\ndirect\n0.500000 0.975135 0.246623 K\n0.500000 0.024865 0.753377 K\n0.000000 0.475135 0.253377 K\n0.000000 0.524865 0.746623 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.218360 0.248059 Cu\n0.500000 0.718360 0.251941 Cu\n0.500000 0.281640 0.748059 Cu\n0.000000 0.781640 0.751941 Cu\n0.000000 0.719528 0.403225 Bi\n0.500000 0.231475 0.396442 Bi\n0.000000 0.280472 0.596775 Bi\n0.000000 0.268525 0.896442 Bi\n0.500000 0.768525 0.603558 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.731475 0.103558 Bi\n0.500000 0.219528 0.096775 Bi\n0.500000 0.780472 0.903225 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.799638 0.265916 S\n0.500000 0.123393 0.946693 S\n0.500000 0.299638 0.234084 S\n0.500000 0.876607 0.053307 S\n0.000000 0.662552 0.963202 S\n0.500000 0.405715 0.639676 S\n0.000000 0.200362 0.734084 S\n0.000000 0.337448 0.036798 S\n0.000000 0.905715 0.860324 S\n0.500000 0.162552 0.536798 S\n0.000000 0.118052 0.351327 S\n0.000000 0.881948 0.648673 S\n0.000000 0.376607 0.446693 S\n0.500000 0.837448 0.463202 S\n0.000000 0.094285 0.139676 S\n0.500000 0.618052 0.148673 S\n0.000000 0.623393 0.553307 S\n0.500000 0.700362 0.765916 S\n0.500000 0.381948 0.851327 S\n0.500000 0.594285 0.360324 S\n",
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{
"id": "mp-1209134",
"created_at": "2022-09-04T14:40:15.032380Z",
"structure_string": "Sm12 Co6 Sn1\n1.0\n-4.988766 4.988766 4.988766\n4.988766 -4.988766 4.988766\n4.988766 4.988766 -4.988766\nSm Co Sn\n12 6 1\ndirect\n0.806884 0.694865 0.501750 Sm\n0.193116 0.305135 0.498250 Sm\n0.193116 0.694865 0.887981 Sm\n0.806884 0.305135 0.112019 Sm\n0.694865 0.501750 0.806884 Sm\n0.305135 0.498250 0.193116 Sm\n0.694865 0.887981 0.193116 Sm\n0.305135 0.112019 0.806884 Sm\n0.501750 0.806884 0.694865 Sm\n0.498250 0.193116 0.305135 Sm\n0.112019 0.806884 0.305135 Sm\n0.887981 0.193116 0.694865 Sm\n0.888347 0.388347 0.500000 Co\n0.111653 0.611653 0.500000 Co\n0.388347 0.500000 0.888347 Co\n0.611653 0.500000 0.111653 Co\n0.500000 0.888347 0.388347 Co\n0.500000 0.111653 0.611653 Co\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Sm12 Co6 Sn1",
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"updated_at": "2021-11-28T01:34:46.260000Z",
"spacegroup": 204
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{
"id": "mp-1182275",
"created_at": "2022-09-04T14:41:49.426047Z",
"structure_string": "Ba1 Cr1 Cu3 Se4\n1.0\n6.173725 -0.000022 0.000079\n-0.000022 6.173102 -0.000055\n0.000079 -0.000055 6.172810\nBa Cr Cu Se\n1 1 3 4\ndirect\n0.499998 0.499990 0.500002 Ba\n0.999990 0.000005 0.999996 Cr\n0.000006 0.499996 0.000002 Cu\n0.000005 0.000003 0.500000 Cu\n0.499999 0.000003 0.000002 Cu\n0.219725 0.219708 0.219708 Se\n0.780275 0.780288 0.219714 Se\n0.219729 0.780291 0.780291 Se\n0.780273 0.219715 0.780287 Se\n",
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"formula_full": "Ba1 Cr1 Cu3 Se4",
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{
"id": "mp-1184086",
"created_at": "2022-09-04T14:40:23.065138Z",
"structure_string": "Er2 Mg1 Cd1\n1.0\n0.000000 3.739183 3.739183\n3.739183 0.000000 3.739183\n3.739183 3.739183 0.000000\nEr Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
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{
"id": "mp-1208221",
"created_at": "2022-09-04T14:47:42.452007Z",
"structure_string": "Ti5 Te8\n1.0\n3.941180 6.383323 0.000000\n-3.941180 6.383323 0.000000\n0.000000 6.295382 6.753715\nTi Te\n5 8\ndirect\n0.714238 0.285762 0.500000 Ti\n0.285762 0.714238 0.500000 Ti\n0.742228 0.742228 0.025793 Ti\n0.257772 0.257772 0.974207 Ti\n0.000000 0.000000 0.000000 Ti\n0.445498 0.445498 0.326583 Te\n0.554502 0.554502 0.673417 Te\n0.538551 0.050628 0.172855 Te\n0.461449 0.949372 0.827145 Te\n0.949372 0.461449 0.827145 Te\n0.050628 0.538551 0.172855 Te\n0.967429 0.967429 0.334153 Te\n0.032571 0.032571 0.665847 Te\n",
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{
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{
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"structure_string": "Ba4 Li4 Ge8\n1.0\n4.667675 0.000000 0.000000\n0.000000 7.493225 0.000000\n0.000000 0.000000 11.958020\nBa Li Ge\n4 4 8\ndirect\n0.250000 0.134860 0.140665 Ba\n0.750000 0.865140 0.859335 Ba\n0.250000 0.634860 0.359335 Ba\n0.750000 0.365140 0.640665 Ba\n0.250000 0.116537 0.436841 Li\n0.750000 0.883463 0.563159 Li\n0.250000 0.616537 0.063159 Li\n0.750000 0.383463 0.936841 Li\n0.750000 0.465410 0.159840 Ge\n0.250000 0.534590 0.840160 Ge\n0.750000 0.965410 0.340160 Ge\n0.250000 0.034590 0.659840 Ge\n0.750000 0.299547 0.348140 Ge\n0.250000 0.700453 0.651860 Ge\n0.750000 0.799547 0.151860 Ge\n0.250000 0.200453 0.848140 Ge\n",
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{
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.320000Z",
"spacegroup": 140
},
{
"id": "mp-722",
"created_at": "2022-09-04T14:45:21.639579Z",
"structure_string": "Pr6 Se8\n1.0\n-4.506130 4.506130 4.506130\n4.506130 -4.506130 4.506130\n4.506130 4.506130 -4.506130\nPr Se\n6 8\ndirect\n0.875000 0.125000 0.750000 Pr\n0.375000 0.250000 0.625000 Pr\n0.125000 0.750000 0.875000 Pr\n0.750000 0.875000 0.125000 Pr\n0.250000 0.625000 0.375000 Pr\n0.625000 0.375000 0.250000 Pr\n0.649921 0.649921 0.649921 Se\n0.500000 0.000000 0.350079 Se\n0.000000 0.350079 0.500000 Se\n0.350079 0.500000 0.000000 Se\n0.000000 0.850079 0.500000 Se\n0.850079 0.500000 0.000000 Se\n0.149921 0.149921 0.149921 Se\n0.500000 0.000000 0.850079 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pr",
"Se"
],
"chemical_system": "Pr-Se",
"density": 6.701861815144412,
"density_atomic": 0.03825224194250646,
"volume": 365.99162007398553,
"volume_molar": 15.743236093328447,
"formula_full": "Pr6 Se8",
"formula_reduced": "Pr3Se4",
"formula_anonymous": "A3B4",
"energy": -86.44103342999999,
"energy_per_atom": -6.174359530714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.66503343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.982000Z",
"spacegroup": 220
}
]
}