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{
"id": "mp-12365",
"created_at": "2022-09-04T14:41:28.593592Z",
"structure_string": "K2 Th2 Cu2 S6\n1.0\n2.045675 -7.061307 0.000000\n2.045675 7.061307 0.000000\n0.000000 0.000000 10.587974\nK Th Cu S\n2 2 2 6\ndirect\n0.255698 0.744302 0.250000 K\n0.744302 0.255698 0.750000 K\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.530389 0.469611 0.250000 Cu\n0.469611 0.530389 0.750000 Cu\n0.376220 0.623780 0.930746 S\n0.623780 0.376220 0.069254 S\n0.064341 0.935659 0.750000 S\n0.935659 0.064341 0.250000 S\n0.623780 0.376220 0.430746 S\n0.376220 0.623780 0.569254 S\n",
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{
"id": "mp-18071",
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"structure_string": "Ce6 Si2 Ag2 Se14\n1.0\n5.396164 -9.346430 0.000000\n5.396164 9.346430 0.000000\n0.000000 0.000000 6.065071\nCe Si Ag Se\n6 2 2 14\ndirect\n0.125558 0.356900 0.740076 Ce\n0.768658 0.125558 0.240076 Ce\n0.356900 0.231342 0.240076 Ce\n0.643100 0.768658 0.740076 Ce\n0.231342 0.874442 0.740076 Ce\n0.874442 0.643100 0.240076 Ce\n0.333333 0.666667 0.330951 Si\n0.666667 0.333333 0.830951 Si\n0.000000 0.000000 0.184995 Ag\n0.000000 0.000000 0.684995 Ag\n0.522349 0.108593 0.980086 Se\n0.477651 0.891407 0.480086 Se\n0.108593 0.586245 0.480086 Se\n0.586245 0.477651 0.980086 Se\n0.093969 0.269569 0.226714 Se\n0.824400 0.093969 0.726714 Se\n0.413755 0.522349 0.480086 Se\n0.891407 0.413755 0.980086 Se\n0.333333 0.666667 0.956137 Se\n0.666667 0.333333 0.456137 Se\n0.906031 0.730431 0.726714 Se\n0.175600 0.906031 0.226714 Se\n0.730431 0.824400 0.226714 Se\n0.269569 0.175600 0.726714 Se\n",
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"updated_at": "2021-11-28T01:36:12.423000Z",
"spacegroup": 173
},
{
"id": "mp-1232398",
"created_at": "2022-09-04T14:39:21.133818Z",
"structure_string": "Mg4 Sc8 Se16\n1.0\n8.169454 0.000000 0.000000\n0.000000 7.718292 0.000000\n0.000000 0.000000 11.319576\nMg Sc Se\n4 8 16\ndirect\n0.171281 0.250000 0.397371 Mg\n0.828719 0.750000 0.602629 Mg\n0.328719 0.750000 0.897371 Mg\n0.671281 0.250000 0.102629 Mg\n0.000738 0.750000 0.293611 Sc\n0.999262 0.250000 0.706389 Sc\n0.499262 0.250000 0.793611 Sc\n0.500738 0.750000 0.206389 Sc\n0.062476 0.250000 0.010223 Sc\n0.937524 0.750000 0.989777 Sc\n0.437524 0.750000 0.510223 Sc\n0.562476 0.250000 0.489777 Sc\n0.098114 0.523690 0.841525 Se\n0.901886 0.476310 0.158475 Se\n0.401886 0.476310 0.341525 Se\n0.598114 0.523690 0.658475 Se\n0.598114 0.976310 0.658475 Se\n0.401886 0.023690 0.341525 Se\n0.901886 0.023690 0.158475 Se\n0.098114 0.976310 0.841525 Se\n0.885111 0.250000 0.489145 Se\n0.114889 0.750000 0.510855 Se\n0.614889 0.750000 0.989145 Se\n0.385111 0.250000 0.010855 Se\n0.214342 0.750000 0.117711 Se\n0.785658 0.250000 0.882289 Se\n0.285658 0.250000 0.617711 Se\n0.714342 0.750000 0.382289 Se\n",
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"formula_full": "Mg4 Sc8 Se16",
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{
"id": "mp-1026609",
"created_at": "2022-09-04T14:46:52.351511Z",
"structure_string": "Rb1 Mg14 Bi1\n1.0\n6.637522 -0.004242 0.000000\n-3.322435 5.754626 0.000000\n0.000000 0.000000 10.681796\nRb Mg Bi\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166066 0.333032 0.625000 Mg\n0.163579 0.831789 0.625000 Mg\n0.666607 0.327753 0.125000 Mg\n0.668610 0.336495 0.625000 Mg\n0.666607 0.838854 0.125000 Mg\n0.668610 0.832113 0.625000 Mg\n0.340202 0.163800 0.391534 Mg\n0.340202 0.163800 0.858466 Mg\n0.340202 0.676403 0.391534 Mg\n0.340202 0.676403 0.858466 Mg\n0.819798 0.159900 0.390506 Mg\n0.819798 0.159900 0.859494 Mg\n0.827368 0.663684 0.375128 Mg\n0.827368 0.663684 0.874872 Mg\n0.176053 0.838026 0.125000 Bi\n",
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"updated_at": "2021-11-28T01:37:38.744000Z",
"spacegroup": 38
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{
"id": "mp-1103964",
"created_at": "2022-09-04T14:39:12.427373Z",
"structure_string": "Er10 Ir4\n1.0\n0.000000 6.463562 0.000000\n-0.001276 0.000000 7.161720\n7.709720 -3.231781 -0.924945\nEr Ir\n10 4\ndirect\n0.969771 0.918478 0.181581 Er\n0.788190 0.581522 0.818419 Er\n0.030229 0.081522 0.818419 Er\n0.211810 0.418478 0.181581 Er\n0.654003 0.818803 0.442726 Er\n0.211277 0.681197 0.557274 Er\n0.345997 0.181197 0.557274 Er\n0.788723 0.318803 0.442726 Er\n0.427239 0.750000 0.000000 Er\n0.572761 0.250000 0.000000 Er\n0.827474 0.573376 0.218726 Ir\n0.608748 0.926624 0.781274 Ir\n0.172526 0.426624 0.781274 Ir\n0.391252 0.073376 0.218726 Ir\n",
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"formula_full": "Er10 Ir4",
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"spacegroup": 15
},
{
"id": "mp-1215215",
"created_at": "2022-09-04T14:39:06.502108Z",
"structure_string": "Zr1 Se1 S1\n1.0\n-1.874490 -3.246704 0.000181\n-1.874483 3.246700 0.000000\n0.000289 0.000167 -6.282866\nZr Se S\n1 1 1\ndirect\n0.999999 0.999999 0.013137 Zr\n0.666619 0.333310 0.751218 Se\n0.333382 0.666691 0.235645 S\n",
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"density": 4.391601687294865,
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"volume": 76.47377644753007,
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"formula_full": "Zr1 Se1 S1",
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"spacegroup": 156
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{
"id": "mp-22292",
"created_at": "2022-09-04T14:47:57.987843Z",
"structure_string": "Eu2 Cu2 Sb2\n1.0\n2.264026 -3.921408 0.000000\n2.264026 3.921408 0.000000\n0.000000 0.000000 8.613718\nEu Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n",
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{
"id": "mp-1095684",
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"structure_string": "Sr4 In4 Pd4\n1.0\n4.560814 0.000000 0.000000\n0.000000 7.728446 0.000000\n0.000000 0.000000 8.678420\nSr In Pd\n4 4 4\ndirect\n0.250000 0.029374 0.321189 Sr\n0.250000 0.529374 0.178811 Sr\n0.750000 0.970626 0.678811 Sr\n0.750000 0.470626 0.821189 Sr\n0.250000 0.145686 0.934638 In\n0.250000 0.645686 0.565362 In\n0.750000 0.854314 0.065362 In\n0.750000 0.354314 0.434638 In\n0.250000 0.278940 0.621571 Pd\n0.250000 0.778940 0.878429 Pd\n0.750000 0.721060 0.378429 Pd\n0.750000 0.221060 0.121571 Pd\n",
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{
"id": "mp-1197329",
"created_at": "2022-09-04T14:42:00.638504Z",
"structure_string": "Mo2 C16 N8 Cl14\n1.0\n8.552674 0.000000 0.000000\n0.000000 8.683431 0.000000\n0.000000 0.000000 13.729925\nMo C N Cl\n2 16 8 14\ndirect\n0.500000 0.117213 0.500000 Mo\n0.000000 0.882787 0.000000 Mo\n0.929227 0.161236 0.324444 C\n0.070773 0.161236 0.675556 C\n0.570773 0.838764 0.824444 C\n0.429227 0.838764 0.175556 C\n0.830731 0.894560 0.361061 C\n0.169269 0.894560 0.638939 C\n0.669269 0.105440 0.861061 C\n0.330731 0.105440 0.138939 C\n0.770846 0.588449 0.200097 C\n0.229154 0.588449 0.799903 C\n0.729154 0.411551 0.700097 C\n0.270846 0.411551 0.299903 C\n0.718274 0.448649 0.044529 C\n0.281726 0.448649 0.955471 C\n0.781726 0.551351 0.544529 C\n0.218274 0.551351 0.455471 C\n0.869028 0.041369 0.348315 N\n0.130972 0.041369 0.651685 N\n0.630972 0.958631 0.848315 N\n0.369028 0.958631 0.151685 N\n0.728698 0.529213 0.123477 N\n0.271302 0.529213 0.876523 N\n0.771302 0.470787 0.623477 N\n0.228698 0.470787 0.376523 N\n0.593178 0.293449 0.393991 Cl\n0.406822 0.293449 0.606009 Cl\n0.906822 0.706551 0.893991 Cl\n0.093178 0.706551 0.106009 Cl\n0.715551 0.059367 0.594322 Cl\n0.284449 0.059367 0.405678 Cl\n0.784449 0.940633 0.094322 Cl\n0.215551 0.940633 0.905678 Cl\n0.634069 0.874343 0.394787 Cl\n0.365931 0.874343 0.605213 Cl\n0.865931 0.125657 0.894787 Cl\n0.134069 0.125657 0.105213 Cl\n0.500000 0.423747 0.000000 Cl\n0.000000 0.576253 0.500000 Cl\n",
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{
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"structure_string": "Cs1 Np3\n1.0\n4.671867 0.000000 0.000000\n0.000000 4.671867 0.000000\n0.000000 0.000000 4.671867\nCs Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
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{
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"created_at": "2022-09-04T14:47:40.622605Z",
"structure_string": "In2 Cu2 Se4\n1.0\n-2.939364 2.939364 5.901309\n2.939364 -2.939364 5.901309\n2.939364 2.939364 -5.901309\nIn Cu Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.344355 0.469355 Se\n0.875000 0.905645 0.530645 Se\n0.655645 0.125000 0.030645 Se\n0.094355 0.625000 0.969355 Se\n",
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{
"id": "mp-1185920",
"created_at": "2022-09-04T14:48:25.897920Z",
"structure_string": "Mg2 In4\n1.0\n1.626776 6.370502 0.000000\n-1.626776 6.370502 0.000000\n0.000000 2.058156 7.379844\nMg In\n2 4\ndirect\n0.360287 0.360287 0.027481 Mg\n0.639713 0.639713 0.972519 Mg\n0.027215 0.027215 0.706803 In\n0.304917 0.304917 0.647095 In\n0.695083 0.695083 0.352905 In\n0.972785 0.972785 0.293197 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.513575531642667,
"density_atomic": 0.039225876822472625,
"volume": 152.96025190602194,
"volume_molar": 15.35246946105204,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.34275728,
"energy_per_atom": -2.390459546666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.34275728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.400000Z",
"spacegroup": 12
}
]
}