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"results": [
{
"id": "mp-757171",
"created_at": "2022-09-04T14:41:02.358491Z",
"structure_string": "Li6 Co6 Sb2 O16\n1.0\n5.253293 -1.596415 2.573356\n1.687649 -2.630253 -5.128373\n3.567674 7.408767 -2.610854\nLi Co Sb O\n6 6 2 16\ndirect\n0.500011 0.999992 0.999999 Li\n0.999990 0.500004 0.500003 Li\n0.750311 0.249636 0.750401 Li\n0.249690 0.750366 0.249601 Li\n0.251601 0.249150 0.249460 Li\n0.748396 0.750848 0.750543 Li\n0.999999 0.499999 0.000000 Co\n0.499999 0.000003 0.500003 Co\n0.750561 0.251576 0.250354 Co\n0.249432 0.748418 0.749643 Co\n0.252145 0.247285 0.748640 Co\n0.747863 0.752711 0.251358 Co\n0.000016 0.999995 0.999996 Sb\n0.499991 0.500005 0.499998 Sb\n0.535223 0.000541 0.251162 O\n0.039191 0.499401 0.755352 O\n0.464779 0.999459 0.748842 O\n0.960803 0.500601 0.244648 O\n0.505641 0.499736 0.266428 O\n0.007132 0.998567 0.765975 O\n0.992873 0.001433 0.234031 O\n0.494353 0.500264 0.733564 O\n0.268247 0.263230 0.506706 O\n0.770290 0.761492 0.007105 O\n0.229719 0.238513 0.992898 O\n0.731743 0.736773 0.493290 O\n0.769947 0.237685 0.006329 O\n0.268955 0.736631 0.506588 O\n0.731040 0.263376 0.493411 O\n0.230063 0.762308 0.993674 O\n",
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],
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"volume": 314.17212744446743,
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"formula_full": "Li6 Co6 Sb2 O16",
"formula_reduced": "Li3Co3SbO8",
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"updated_at": "2021-11-28T01:35:10.358000Z",
"spacegroup": 12
},
{
"id": "mp-1111655",
"created_at": "2022-09-04T14:41:02.360066Z",
"structure_string": "Rb2 Ag1 As1 Cl6\n1.0\n0.000000 5.232068 5.232068\n5.232068 0.000000 5.232068\n5.232068 5.232068 0.000000\nRb Ag As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.759162 0.240838 0.240838 Cl\n0.240838 0.240838 0.759162 Cl\n0.240838 0.759162 0.759162 Cl\n0.240838 0.759162 0.240838 Cl\n0.759162 0.240838 0.759162 Cl\n0.759162 0.759162 0.240838 Cl\n",
"nsites": 10,
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"elements": [
"Rb",
"Ag",
"As",
"Cl"
],
"chemical_system": "Ag-As-Cl-Rb",
"density": 3.283639591315527,
"density_atomic": 0.03491000130082658,
"volume": 286.45086300134926,
"volume_molar": 17.250474178176013,
"formula_full": "Rb2 Ag1 As1 Cl6",
"formula_reduced": "Rb2AgAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.92372869,
"energy_per_atom": -3.5923728689999996,
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"band_gap": 1.2952,
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"updated_at": "2021-11-28T01:35:09.835000Z",
"spacegroup": 225
},
{
"id": "mp-1036562",
"created_at": "2022-09-04T14:41:02.364628Z",
"structure_string": "Cs1 Mg14 Mn1 O16\n1.0\n4.374062 0.000000 0.000000\n0.000000 8.835202 0.000000\n0.000000 0.000000 8.934575\nCs Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.264562 0.500000 Mg\n0.500000 0.735438 0.500000 Mg\n0.500000 0.252584 0.000000 Mg\n0.500000 0.747416 0.000000 Mg\n0.500000 0.500000 0.243323 Mg\n0.500000 0.000000 0.230729 Mg\n0.500000 0.500000 0.756677 Mg\n0.500000 0.000000 0.769271 Mg\n0.000000 0.254454 0.239004 Mg\n0.000000 0.745546 0.239004 Mg\n0.000000 0.254454 0.760996 Mg\n0.000000 0.745546 0.760996 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.235098 O\n0.000000 0.000000 0.213905 O\n0.000000 0.500000 0.764902 O\n0.000000 0.000000 0.786095 O\n0.500000 0.250053 0.250638 O\n0.500000 0.749947 0.250638 O\n0.500000 0.250053 0.749362 O\n0.500000 0.749947 0.749362 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.283440 0.500000 O\n0.000000 0.716560 0.500000 O\n0.000000 0.257015 0.000000 O\n0.000000 0.742985 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "Cs-Mg-Mn-O",
"density": 3.770920642956792,
"density_atomic": 0.09267757501751349,
"volume": 345.28309565666655,
"volume_molar": 6.497948137790595,
"formula_full": "Cs1 Mg14 Mn1 O16",
"formula_reduced": "CsMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -196.73120325,
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"updated_at": "2021-11-28T01:35:09.002000Z",
"spacegroup": 47
},
{
"id": "mp-1102585",
"created_at": "2022-09-04T14:41:02.366912Z",
"structure_string": "U2 Re2 B8\n1.0\n0.000000 0.000000 -3.604430\n-3.647709 -4.671118 0.000000\n-3.647709 4.671118 0.000000\nU Re B\n2 2 8\ndirect\n0.000000 0.300307 0.699693 U\n0.000000 0.699693 0.300307 U\n0.000000 0.812821 0.812821 Re\n0.000000 0.187179 0.187179 Re\n0.500000 0.935672 0.616553 B\n0.500000 0.064328 0.383447 B\n0.500000 0.616553 0.935672 B\n0.500000 0.383447 0.064328 B\n0.500000 0.619415 0.619415 B\n0.500000 0.380585 0.380585 B\n0.500000 0.092931 0.907069 B\n0.500000 0.907069 0.092931 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Re",
"B"
],
"chemical_system": "B-Re-U",
"density": 12.639632018767532,
"density_atomic": 0.0976952911596894,
"volume": 122.83089448380073,
"volume_molar": 6.164207802151298,
"formula_full": "U2 Re2 B8",
"formula_reduced": "UReB4",
"formula_anonymous": "ABC4",
"energy": -107.37658104000002,
"energy_per_atom": -8.948048420000001,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:09.675000Z",
"spacegroup": 65
},
{
"id": "mp-1017186",
"created_at": "2022-09-04T14:41:02.374795Z",
"structure_string": "Mg12 Cd2 Sb2\n1.0\n5.311131 0.000000 0.000000\n0.000000 6.477272 0.000000\n0.000000 0.000000 10.774904\nMg Cd Sb\n12 2 2\ndirect\n0.000000 0.249460 0.583712 Mg\n0.000000 0.750540 0.583712 Mg\n0.500000 0.251473 0.416759 Mg\n0.500000 0.748527 0.416759 Mg\n0.500000 0.000000 0.666901 Mg\n0.500000 0.000000 0.166118 Mg\n0.000000 0.749460 0.083712 Mg\n0.000000 0.250540 0.083712 Mg\n0.500000 0.751473 0.916759 Mg\n0.500000 0.248527 0.916759 Mg\n0.500000 0.500000 0.166901 Mg\n0.500000 0.500000 0.666118 Mg\n0.000000 0.000000 0.832724 Cd\n0.000000 0.500000 0.332724 Cd\n0.000000 0.000000 0.333318 Sb\n0.000000 0.500000 0.833318 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cd",
"Sb"
],
"chemical_system": "Cd-Mg-Sb",
"density": 3.4046406089296624,
"density_atomic": 0.043164570601176344,
"volume": 370.67436967770874,
"volume_molar": 13.951582689521485,
"formula_full": "Mg12 Cd2 Sb2",
"formula_reduced": "Mg6CdSb",
"formula_anonymous": "ABC6",
"energy": -30.66295991,
"energy_per_atom": -1.916434994375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.711000Z",
"spacegroup": 38
},
{
"id": "mp-40630",
"created_at": "2022-09-04T14:41:02.376605Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.453828 0.000000 0.000000\n0.000000 5.500138 0.000000\n0.000000 0.000000 7.721450\nCa Pr Mn O\n2 2 4 12\ndirect\n0.490107 0.208900 0.000000 Ca\n0.990107 0.791100 0.500000 Ca\n0.008957 0.713578 0.000000 Pr\n0.508957 0.286422 0.500000 Pr\n0.000317 0.248743 0.750402 Mn\n0.000317 0.248743 0.249598 Mn\n0.500317 0.751257 0.250402 Mn\n0.500317 0.751257 0.749598 Mn\n0.072273 0.233148 0.500000 O\n0.218969 0.968609 0.789055 O\n0.218969 0.968609 0.210945 O\n0.284086 0.466208 0.208291 O\n0.284086 0.466208 0.791709 O\n0.421899 0.735586 0.500000 O\n0.572273 0.766852 0.000000 O\n0.718969 0.031391 0.710945 O\n0.718969 0.031391 0.289055 O\n0.784086 0.533792 0.708291 O\n0.784086 0.533792 0.291709 O\n0.921899 0.264414 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Pr",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Pr",
"density": 5.546984413341086,
"density_atomic": 0.08634876066511099,
"volume": 231.61884253980904,
"volume_molar": 6.97420636221503,
"formula_full": "Ca2 Pr2 Mn4 O12",
"formula_reduced": "CaPrMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.45382582000002,
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"updated_at": "2021-11-28T01:35:12.307000Z",
"spacegroup": 31
},
{
"id": "mp-755860",
"created_at": "2022-09-04T14:41:02.377268Z",
"structure_string": "Li4 Cr3 Sn3 Sb2 O16\n1.0\n3.113322 5.354265 0.000000\n-3.113322 5.354265 0.000000\n0.000000 0.090114 10.129591\nLi Cr Sn Sb O\n4 3 3 2 16\ndirect\n0.330628 0.330628 0.109777 Li\n0.007987 0.007987 0.008894 Li\n0.006951 0.006951 0.500989 Li\n0.666184 0.666184 0.602152 Li\n0.169360 0.169360 0.784655 Cr\n0.830611 0.337722 0.284245 Cr\n0.337722 0.830611 0.284245 Cr\n0.663677 0.168391 0.784268 Sn\n0.168391 0.663677 0.784268 Sn\n0.832150 0.832150 0.284913 Sn\n0.326456 0.326456 0.497725 Sb\n0.659534 0.659534 0.016389 Sb\n0.691742 0.157303 0.398547 O\n0.488354 0.488354 0.666423 O\n0.329852 0.329852 0.894844 O\n0.004940 0.004940 0.682988 O\n0.004065 0.004065 0.188639 O\n0.157303 0.691742 0.398547 O\n0.480801 0.028993 0.669604 O\n0.028993 0.480801 0.669604 O\n0.845981 0.845981 0.903428 O\n0.155489 0.155489 0.391317 O\n0.965249 0.512112 0.164173 O\n0.512112 0.965249 0.164173 O\n0.663274 0.663274 0.389461 O\n0.850425 0.305778 0.898258 O\n0.515825 0.515825 0.171328 O\n0.305778 0.850425 0.898258 O\n",
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],
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"density": 5.110730157977591,
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"volume": 337.71146793863284,
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"formula_full": "Li4 Cr3 Sn3 Sb2 O16",
"formula_reduced": "Li4Cr3Sn3(SbO8)2",
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{
"id": "mp-622294",
"created_at": "2022-09-04T14:41:02.381476Z",
"structure_string": "Hg8 Pb4 S8 Br8\n1.0\n9.252817 0.000000 0.000000\n0.000000 10.974162 0.000000\n0.000000 5.826994 12.943644\nHg Pb S Br\n8 4 8 8\ndirect\n0.822256 0.458057 0.611929 Hg\n0.066548 0.676280 0.674175 Hg\n0.933452 0.323720 0.325825 Hg\n0.677744 0.458057 0.111929 Hg\n0.322256 0.541943 0.888071 Hg\n0.433452 0.676280 0.174175 Hg\n0.177744 0.541943 0.388071 Hg\n0.566548 0.323720 0.825825 Hg\n0.910557 0.137964 0.050268 Pb\n0.410557 0.862036 0.449732 Pb\n0.089443 0.862036 0.949732 Pb\n0.589443 0.137964 0.550268 Pb\n0.967796 0.650877 0.529827 S\n0.826687 0.267660 0.196461 S\n0.032204 0.349123 0.470173 S\n0.467796 0.349123 0.970173 S\n0.326687 0.732340 0.303539 S\n0.173313 0.732340 0.803539 S\n0.532204 0.650877 0.029827 S\n0.673313 0.267660 0.696461 S\n0.695763 0.954826 0.455171 Br\n0.928107 0.379543 0.882544 Br\n0.571893 0.379543 0.382544 Br\n0.304237 0.045174 0.544829 Br\n0.195763 0.045174 0.044829 Br\n0.804237 0.954826 0.955171 Br\n0.071893 0.620457 0.117456 Br\n0.428107 0.620457 0.617456 Br\n",
"nsites": 28,
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"elements": [
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"S",
"Br"
],
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"density": 4.206263507846075,
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"volume": 1314.322369253672,
"volume_molar": 28.267979684508244,
"formula_full": "Hg8 Pb4 S8 Br8",
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"spacegroup": 14
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{
"id": "mp-1065844",
"created_at": "2022-09-04T14:41:02.383682Z",
"structure_string": "Rb2 S2\n1.0\n4.703657 0.000000 0.000000\n0.000000 4.826817 0.000000\n0.000000 2.239103 6.001194\nRb S\n2 2\ndirect\n0.250000 0.385818 0.757351 Rb\n0.750000 0.614182 0.242649 Rb\n0.250000 0.066487 0.341166 S\n0.750000 0.933513 0.658834 S\n",
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"volume": 136.2492576263483,
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"spacegroup": 11
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{
"id": "mp-1523297",
"created_at": "2022-09-04T14:41:02.385194Z",
"structure_string": "K1 La1 Mg1 W1 O6\n1.0\n-0.000000 -3.996435 -3.996435\n3.996435 0.000000 -3.996435\n3.996435 -3.996435 0.000000\nK La Mg W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.742869 0.257131 0.257131 O\n0.257131 0.742869 0.742869 O\n0.742869 0.257131 0.742869 O\n0.257131 0.742869 0.257131 O\n0.742869 0.742869 0.257131 O\n0.257131 0.257131 0.742869 O\n",
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"formula_full": "K1 La1 Mg1 W1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-1217113",
"created_at": "2022-09-04T14:41:02.390198Z",
"structure_string": "Ti6 Ir4\n1.0\n3.109578 0.000000 0.000000\n0.000000 3.109578 0.000000\n0.000000 0.000000 15.968663\nTi Ir\n6 4\ndirect\n0.500000 0.500000 0.106674 Ti\n0.500000 0.500000 0.302865 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.697135 Ti\n0.500000 0.500000 0.893326 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.205777 Ir\n0.000000 0.000000 0.399839 Ir\n0.000000 0.000000 0.600161 Ir\n0.000000 0.000000 0.794223 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ir-Ti",
"density": 11.3571755127331,
"density_atomic": 0.0647632350103114,
"volume": 154.40859306067446,
"volume_molar": 9.29870281964941,
"formula_full": "Ti6 Ir4",
"formula_reduced": "Ti3Ir2",
"formula_anonymous": "A2B3",
"energy": -89.6063951,
"energy_per_atom": -8.96063951,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.6063951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3807124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.103000Z",
"spacegroup": 123
},
{
"id": "mp-757678",
"created_at": "2022-09-04T14:41:02.392816Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n4.452519 8.022644 0.000000\n-4.452519 8.022644 0.000000\n0.000000 7.953346 14.522223\nLi V P O\n12 8 12 48\ndirect\n0.468599 0.765504 0.100538 Li\n0.090897 0.244002 0.696083 Li\n0.625401 0.374599 0.000000 Li\n0.755998 0.909103 0.303917 Li\n0.234496 0.531401 0.899462 Li\n0.999662 0.504112 0.246249 Li\n0.765709 0.468604 0.600370 Li\n0.244175 0.092707 0.198597 Li\n0.375799 0.624201 0.500000 Li\n0.907293 0.755825 0.801403 Li\n0.531396 0.234291 0.399630 Li\n0.495888 0.000338 0.753751 Li\n0.211060 0.707965 0.282488 V\n0.846186 0.804160 0.586606 V\n0.195840 0.153814 0.413394 V\n0.292035 0.788940 0.717512 V\n0.710064 0.210273 0.782429 V\n0.804519 0.845069 0.086444 V\n0.154931 0.195481 0.913556 V\n0.789727 0.289936 0.217571 V\n0.027980 0.961485 0.123693 P\n0.027529 0.561176 0.439046 P\n0.661052 0.596672 0.778726 P\n0.403328 0.338948 0.221274 P\n0.438824 0.972471 0.560954 P\n0.038515 0.972020 0.876307 P\n0.963481 0.027583 0.623515 P\n0.562607 0.027593 0.938817 P\n0.598299 0.657514 0.278983 P\n0.342486 0.401701 0.721017 P\n0.972407 0.437393 0.061183 P\n0.972417 0.036519 0.376485 P\n0.600077 0.914631 0.035530 O\n0.716237 0.948719 0.858260 O\n0.812876 0.997321 0.623894 O\n0.133734 0.944164 0.301841 O\n0.464687 0.688248 0.231770 O\n0.980029 0.891304 0.466665 O\n0.207179 0.872566 0.148272 O\n0.219737 0.548251 0.411294 O\n0.807921 0.668800 0.718553 O\n0.611861 0.969198 0.555261 O\n0.671649 0.515491 0.877927 O\n0.914919 0.599644 0.535407 O\n0.236290 0.519447 0.235069 O\n0.949048 0.714248 0.357827 O\n0.480553 0.763710 0.764931 O\n0.998232 0.810338 0.124244 O\n0.484509 0.328351 0.122073 O\n0.946656 0.132128 0.801942 O\n0.030802 0.388139 0.444739 O\n0.689724 0.463806 0.731853 O\n0.894254 0.977269 0.966563 O\n0.331200 0.192079 0.281447 O\n0.127434 0.792821 0.851728 O\n0.451749 0.780263 0.588706 O\n0.549605 0.219546 0.911228 O\n0.874894 0.206495 0.648232 O\n0.672120 0.803538 0.219018 O\n0.108696 0.019971 0.533335 O\n0.311752 0.535313 0.768230 O\n0.969040 0.609025 0.057519 O\n0.055836 0.866266 0.698159 O\n0.517315 0.667725 0.378095 O\n0.002679 0.187124 0.376106 O\n0.521849 0.235878 0.734977 O\n0.051281 0.283763 0.141740 O\n0.764122 0.478151 0.265023 O\n0.085369 0.399923 0.964470 O\n0.332275 0.482685 0.621905 O\n0.390975 0.030960 0.942481 O\n0.196462 0.327880 0.780982 O\n0.780454 0.450395 0.088772 O\n0.793505 0.125106 0.351768 O\n0.022731 0.105746 0.033437 O\n0.536194 0.310276 0.268147 O\n0.867872 0.053344 0.198058 O\n0.189662 0.001768 0.875756 O\n0.285752 0.050952 0.642173 O\n0.400356 0.085081 0.464593 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.609625969392843,
"density_atomic": 0.07710873660954042,
"volume": 1037.495924814593,
"volume_molar": 7.809933121449821,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -608.8601674500001,
"energy_per_atom": -7.610752093125001,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -562.28416745,
"band_gap": 2.0829,
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"is_magnetic": true,
"total_magnetization": 15.9986984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.755000Z",
"spacegroup": 5
}
]
}