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{
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{
"id": "mp-1223500",
"created_at": "2022-09-04T14:42:50.916691Z",
"structure_string": "K1 Ba3 Bi4 O12\n1.0\n6.174105 0.000000 0.000000\n0.000000 6.250419 0.000000\n0.000000 0.000000 8.750792\nK Ba Bi O\n1 3 4 12\ndirect\n0.500000 0.003362 0.500000 K\n0.000000 0.495493 0.000000 Ba\n0.500000 0.998138 0.000000 Ba\n0.000000 0.499379 0.500000 Ba\n0.000000 0.999203 0.252468 Bi\n0.500000 0.500363 0.748459 Bi\n0.000000 0.999203 0.747532 Bi\n0.500000 0.500363 0.251541 Bi\n0.000000 0.036826 0.000000 O\n0.500000 0.542697 0.500000 O\n0.000000 0.956722 0.500000 O\n0.500000 0.454108 0.000000 O\n0.753440 0.261591 0.262983 O\n0.250165 0.741945 0.778788 O\n0.749835 0.741945 0.221212 O\n0.246560 0.261591 0.737017 O\n0.246560 0.261591 0.262983 O\n0.749835 0.741945 0.778788 O\n0.250165 0.741945 0.221212 O\n0.753440 0.261591 0.737017 O\n",
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"formula_full": "K1 Ba3 Bi4 O12",
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"spacegroup": 25
},
{
"id": "mp-1517120",
"created_at": "2022-09-04T14:42:50.936360Z",
"structure_string": "K1 Pr1 Ti4 O12\n1.0\n0.000000 -3.886205 -3.886222\n0.000000 -3.886205 3.886222\n-7.876801 0.000000 0.000000\nK Pr Ti O\n1 1 4 12\ndirect\n0.000860 0.999140 0.000000 K\n0.496703 0.503297 0.500000 Pr\n0.501255 0.000249 0.239596 Ti\n0.501255 0.000249 0.760404 Ti\n0.999751 0.498745 0.760404 Ti\n0.999751 0.498745 0.239596 Ti\n0.261938 0.261535 0.266681 O\n0.738465 0.738062 0.266681 O\n0.738465 0.738062 0.733319 O\n0.261938 0.261535 0.733319 O\n0.252448 0.747552 0.256555 O\n0.744094 0.255906 0.274720 O\n0.744094 0.255906 0.725280 O\n0.252448 0.747552 0.743445 O\n0.507540 0.005683 0.000000 O\n0.491694 0.983314 0.500000 O\n0.994317 0.492460 0.000000 O\n0.016686 0.508306 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "K-O-Pr-Ti",
"density": 3.932640157170152,
"density_atomic": 0.07565529406582498,
"volume": 237.92122180291628,
"volume_molar": 7.959972708268571,
"formula_full": "K1 Pr1 Ti4 O12",
"formula_reduced": "KPrTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -149.23373657,
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"updated_at": "2021-11-28T01:35:51.199000Z",
"spacegroup": 38
},
{
"id": "mp-30657",
"created_at": "2022-09-04T14:42:50.941997Z",
"structure_string": "Ti1 Ga1 Ni2\n1.0\n0.000000 2.943221 2.943221\n2.943221 0.000000 2.943221\n2.943221 2.943221 0.000000\nTi Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ni-Ti",
"density": 7.652008896788383,
"density_atomic": 0.07844429695043378,
"volume": 50.99159729262996,
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"formula_full": "Ti1 Ga1 Ni2",
"formula_reduced": "TiGaNi2",
"formula_anonymous": "ABC2",
"energy": -24.64785176,
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"band_gap": 0.0,
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"total_magnetization": 6.41e-05,
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"updated_at": "2021-11-28T01:35:52.072000Z",
"spacegroup": 225
},
{
"id": "mp-1193995",
"created_at": "2022-09-04T14:42:50.950434Z",
"structure_string": "Ti6 Ga16 Ir7\n1.0\n0.000000 6.105708 6.105708\n6.105708 0.000000 6.105708\n6.105708 6.105708 0.000000\nTi Ga Ir\n6 16 7\ndirect\n0.696219 0.696219 0.303781 Ti\n0.303781 0.696219 0.303781 Ti\n0.696219 0.303781 0.303781 Ti\n0.303781 0.303781 0.696219 Ti\n0.696219 0.303781 0.696219 Ti\n0.303781 0.696219 0.696219 Ti\n0.876846 0.876846 0.369461 Ga\n0.876846 0.369461 0.876846 Ga\n0.369461 0.876846 0.876846 Ga\n0.876846 0.876846 0.876846 Ga\n0.123154 0.123154 0.630539 Ga\n0.123154 0.630539 0.123154 Ga\n0.630539 0.123154 0.123154 Ga\n0.123154 0.123154 0.123154 Ga\n0.646765 0.646765 0.059704 Ga\n0.646765 0.059704 0.646765 Ga\n0.059704 0.646765 0.646765 Ga\n0.646765 0.646765 0.646765 Ga\n0.353235 0.353235 0.940296 Ga\n0.353235 0.940296 0.353235 Ga\n0.940296 0.353235 0.353235 Ga\n0.353235 0.353235 0.353235 Ga\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 29,
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"elements": [
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"density": 10.02474673118366,
"density_atomic": 0.06370300363835892,
"volume": 455.2375609262101,
"volume_molar": 9.453464383230045,
"formula_full": "Ti6 Ga16 Ir7",
"formula_reduced": "Ti6Ga16Ir7",
"formula_anonymous": "A6B7C16",
"energy": -172.09444005,
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"updated_at": "2021-11-28T01:36:08.225000Z",
"spacegroup": 225
},
{
"id": "mp-1213982",
"created_at": "2022-09-04T14:42:50.951655Z",
"structure_string": "Cd2 Ga4 Cl16\n1.0\n6.948926 0.000000 0.000000\n0.000000 7.275607 0.000000\n0.000000 0.702051 13.360267\nCd Ga Cl\n2 4 16\ndirect\n0.753191 0.076675 0.817086 Cd\n0.246809 0.076675 0.317086 Cd\n0.932720 0.223457 0.577721 Ga\n0.067280 0.223457 0.077721 Ga\n0.568368 0.637435 0.776094 Ga\n0.431632 0.637435 0.276094 Ga\n0.416014 0.613058 0.638785 Cl\n0.583986 0.613058 0.138785 Cl\n0.871660 0.738350 0.761766 Cl\n0.128340 0.738350 0.261766 Cl\n0.940983 0.480767 0.493171 Cl\n0.059017 0.480767 0.993171 Cl\n0.914722 0.003195 0.997128 Cl\n0.085278 0.003195 0.497128 Cl\n0.637120 0.127045 0.621167 Cl\n0.362880 0.127045 0.121167 Cl\n0.562928 0.374371 0.872193 Cl\n0.437072 0.374371 0.372193 Cl\n0.446679 0.865447 0.864992 Cl\n0.553321 0.865447 0.364992 Cl\n0.936852 0.227601 0.232098 Cl\n0.063148 0.227601 0.732098 Cl\n",
"nsites": 22,
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"elements": [
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"Ga",
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],
"chemical_system": "Cd-Cl-Ga",
"density": 2.632819600418822,
"density_atomic": 0.03257021492523013,
"volume": 675.4637649921666,
"volume_molar": 18.489717595738124,
"formula_full": "Cd2 Ga4 Cl16",
"formula_reduced": "Cd(GaCl4)2",
"formula_anonymous": "AB2C8",
"energy": -77.90326232,
"energy_per_atom": -3.541057378181818,
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"updated_at": "2021-11-28T01:35:49.968000Z",
"spacegroup": 7
},
{
"id": "mp-1275702",
"created_at": "2022-09-04T14:42:50.962625Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n2.983719 -5.168494 -0.000129\n6.030347 0.036312 0.026223\n-2.982637 -1.721915 9.737287\nLi Mn V O\n4 2 6 16\ndirect\n0.314752 0.362879 0.559745 Li\n0.822656 0.362230 0.060309 Li\n0.744181 0.504735 0.750994 Li\n0.251803 0.503792 0.250746 Li\n0.177562 0.635159 0.939608 Mn\n0.687573 0.634817 0.439314 Mn\n0.741846 0.006927 0.745494 V\n0.238930 0.997690 0.753183 V\n0.008115 0.001403 0.503205 V\n0.263112 0.997269 0.252344 V\n0.750055 0.006841 0.246403 V\n0.492153 0.001178 0.003305 V\n0.105272 0.777702 0.629586 O\n0.617052 0.777560 0.129610 O\n0.386073 0.217707 0.869018 O\n0.896215 0.217327 0.369283 O\n0.907441 0.209718 0.854068 O\n0.382633 0.209972 0.354175 O\n0.654620 0.208902 0.632638 O\n0.177694 0.211166 0.117504 O\n0.111419 0.211157 0.617543 O\n0.636333 0.208884 0.132710 O\n0.384307 0.777739 0.872831 O\n0.874880 0.799892 0.373784 O\n0.825100 0.800213 0.873902 O\n0.337790 0.777717 0.373087 O\n0.590941 0.789679 0.647809 O\n0.119484 0.789759 0.147805 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.806087114626395,
"density_atomic": 0.0917776361489815,
"volume": 305.0852165613412,
"volume_molar": 6.561664706883857,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -227.57923743,
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"updated_at": "2021-11-28T01:35:56.356000Z",
"spacegroup": 9
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{
"id": "mp-1217210",
"created_at": "2022-09-04T14:42:51.011615Z",
"structure_string": "Ti8 Te12\n1.0\n7.515050 0.000000 0.000000\n-2.210503 7.581723 0.000000\n-2.351006 -0.842589 8.894318\nTi Te\n8 12\ndirect\n0.504639 0.233812 0.015431 Ti\n0.847676 0.561316 0.348236 Ti\n0.163893 0.889367 0.671234 Ti\n0.495361 0.766188 0.984569 Ti\n0.836107 0.110633 0.328766 Ti\n0.152324 0.438684 0.651764 Ti\n0.833476 0.835844 0.836610 Ti\n0.166524 0.164156 0.163390 Ti\n0.433221 0.974808 0.206301 Te\n0.758662 0.313999 0.536374 Te\n0.097252 0.642615 0.874457 Te\n0.566779 0.025192 0.793699 Te\n0.902748 0.357385 0.125543 Te\n0.241338 0.686001 0.463626 Te\n0.549328 0.508001 0.802663 Te\n0.888499 0.837755 0.147885 Te\n0.226656 0.181584 0.477785 Te\n0.450672 0.491999 0.197337 Te\n0.773344 0.818416 0.522215 Te\n0.111501 0.162245 0.852115 Te\n",
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"formula_full": "Ti8 Te12",
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"energy": -120.28265201,
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{
"id": "mp-1074472",
"created_at": "2022-09-04T14:42:51.012873Z",
"structure_string": "Mg8 Si6\n1.0\n5.251315 0.000000 0.000000\n-1.289988 6.975666 0.000000\n-1.730997 -1.460327 7.340403\nMg Si\n8 6\ndirect\n0.014910 0.190987 0.837527 Mg\n0.570890 0.118299 0.043103 Mg\n0.787671 0.361486 0.458671 Mg\n0.329085 0.634507 0.489409 Mg\n0.518828 0.578754 0.153942 Mg\n0.368019 0.077155 0.600486 Mg\n0.044369 0.881071 0.187945 Mg\n0.147264 0.654156 0.833526 Mg\n0.691400 0.808178 0.819122 Si\n0.588608 0.431450 0.816603 Si\n0.220779 0.273009 0.256372 Si\n0.895741 0.809683 0.552868 Si\n0.965033 0.481152 0.104457 Si\n0.607554 0.950203 0.346090 Si\n",
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"volume": 268.88938159785744,
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"formula_full": "Mg8 Si6",
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"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:36:09.167000Z",
"spacegroup": 1
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{
"id": "mp-510273",
"created_at": "2022-09-04T14:44:56.203533Z",
"structure_string": "Cs2 Sb2 O4\n1.0\n5.070295 4.147897 0.000000\n-5.070295 4.147897 0.000000\n0.000000 3.025660 4.801114\nCs Sb O\n2 2 4\ndirect\n0.647402 0.352598 0.750000 Cs\n0.352598 0.647402 0.250000 Cs\n0.921995 0.078005 0.250000 Sb\n0.078005 0.921995 0.750000 Sb\n0.785930 0.872788 0.703049 O\n0.214070 0.127212 0.296951 O\n0.127212 0.214070 0.796951 O\n0.872788 0.785930 0.203049 O\n",
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"volume": 201.9450468331469,
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"formula_full": "Cs2 Sb2 O4",
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"energy": -44.6992921,
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"spacegroup": 15
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{
"id": "mp-1226489",
"created_at": "2022-09-04T14:42:50.915974Z",
"structure_string": "Ce1 Zr4 O10\n1.0\n-1.840790 1.840790 13.072274\n1.840790 -1.840790 13.072274\n1.840790 1.840790 -13.072274\nCe Zr O\n1 4 10\ndirect\n0.000000 0.000000 0.000000 Ce\n0.397213 0.397213 0.000000 Zr\n0.799026 0.799026 0.000000 Zr\n0.200974 0.200974 0.000000 Zr\n0.602787 0.602787 0.000000 Zr\n0.651915 0.151915 0.500000 O\n0.054006 0.554006 0.500000 O\n0.445994 0.945994 0.500000 O\n0.848085 0.348085 0.500000 O\n0.250000 0.750000 0.500000 O\n0.554006 0.054006 0.500000 O\n0.945994 0.445994 0.500000 O\n0.348085 0.848085 0.500000 O\n0.750000 0.250000 0.500000 O\n0.151915 0.651915 0.500000 O\n",
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"elements": [
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{
"id": "mp-562327",
"created_at": "2022-09-04T14:42:50.962698Z",
"structure_string": "Co10 Te8 Cl8 O22\n1.0\n8.516997 0.000000 0.000000\n-1.304350 10.269065 0.000000\n-1.427558 -3.864704 9.571767\nCo Te Cl O\n10 8 8 22\ndirect\n0.394494 0.700995 0.999259 Co\n0.605506 0.299005 0.000741 Co\n0.636248 0.077890 0.185895 Co\n0.599463 0.451450 0.760359 Co\n0.363752 0.922110 0.814105 Co\n0.414741 0.119129 0.598809 Co\n0.400537 0.548550 0.239641 Co\n0.592049 0.656824 0.569679 Co\n0.585259 0.880871 0.401191 Co\n0.407951 0.343176 0.430321 Co\n0.776451 0.210155 0.542421 Te\n0.716635 0.003125 0.784459 Te\n0.214503 0.558462 0.670701 Te\n0.283365 0.996875 0.215541 Te\n0.740502 0.676642 0.120943 Te\n0.223549 0.789845 0.457579 Te\n0.785497 0.441538 0.329299 Te\n0.259498 0.323358 0.879057 Te\n0.819014 0.343495 0.874072 Cl\n0.802054 0.599691 0.709982 Cl\n0.816897 0.953290 0.069570 Cl\n0.197946 0.400309 0.290018 Cl\n0.182079 0.201815 0.513618 Cl\n0.180986 0.656505 0.125928 Cl\n0.183103 0.046710 0.930430 Cl\n0.817921 0.798185 0.486382 Cl\n0.156104 0.665854 0.551029 O\n0.444297 0.279995 0.796733 O\n0.419291 0.515280 0.617387 O\n0.402539 0.393086 0.055322 O\n0.366211 0.954379 0.380207 O\n0.597461 0.606914 0.944678 O\n0.728547 0.501738 0.147227 O\n0.555703 0.720005 0.203267 O\n0.299021 0.947610 0.628062 O\n0.573048 0.830273 0.723460 O\n0.271453 0.498262 0.852773 O\n0.699533 0.268054 0.176605 O\n0.300467 0.731946 0.823395 O\n0.633789 0.045621 0.619793 O\n0.700979 0.052390 0.371938 O\n0.423949 0.719644 0.430240 O\n0.843896 0.334146 0.448971 O\n0.580709 0.484720 0.382613 O\n0.426952 0.169727 0.276540 O\n0.432947 0.917974 0.103368 O\n0.567053 0.082026 0.896632 O\n0.576051 0.280356 0.569760 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Te",
"density": 4.454506411834842,
"density_atomic": 0.057336571724779774,
"volume": 837.1620164247685,
"volume_molar": 10.503140628823724,
"formula_full": "Co10 Te8 Cl8 O22",
"formula_reduced": "Co5Te4Cl4O11",
"formula_anonymous": "A4B4C5D11",
"energy": -287.26897447,
"energy_per_atom": -5.984770301458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.86297447000004,
"band_gap": 2.3952,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9999517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.482000Z",
"spacegroup": 2
},
{
"id": "mp-1101299",
"created_at": "2022-09-04T14:42:50.974613Z",
"structure_string": "Ti3 Mn1 Ni2 P6 O24\n1.0\n7.330414 -4.332613 0.000000\n7.330414 4.332613 0.000000\n4.769640 0.000000 7.053867\nTi Mn Ni P O\n3 1 2 6 24\ndirect\n0.143315 0.143315 0.143315 Ti\n0.354296 0.354296 0.354296 Ti\n0.646128 0.646128 0.646128 Ti\n0.855695 0.855695 0.855695 Mn\n0.997851 0.997851 0.997851 Ni\n0.498616 0.498616 0.498616 Ni\n0.542803 0.255079 0.953120 P\n0.953120 0.542804 0.255079 P\n0.255079 0.953120 0.542803 P\n0.753097 0.050182 0.449657 P\n0.050182 0.449657 0.753097 P\n0.449657 0.753097 0.050182 P\n0.337656 0.109258 0.479161 O\n0.479161 0.337656 0.109258 O\n0.909333 0.059738 0.250052 O\n0.109258 0.479161 0.337656 O\n0.819706 0.022626 0.596622 O\n0.589119 0.245636 0.426776 O\n0.059738 0.250052 0.909333 O\n0.245636 0.426776 0.589119 O\n0.380222 0.185801 0.001860 O\n0.426776 0.589119 0.245636 O\n0.736084 0.103368 0.951317 O\n0.001860 0.380222 0.185801 O\n0.022626 0.596622 0.819706 O\n0.250052 0.909333 0.059738 O\n0.551057 0.415266 0.756735 O\n0.596622 0.819706 0.022626 O\n0.756735 0.551057 0.415266 O\n0.951317 0.736084 0.103368 O\n0.415266 0.756735 0.551057 O\n0.185801 0.001860 0.380222 O\n0.881384 0.503446 0.687936 O\n0.103368 0.951317 0.736084 O\n0.503446 0.687936 0.881384 O\n0.687936 0.881384 0.503446 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Mn-Ni-O-P-Ti",
"density": 3.2826649953142355,
"density_atomic": 0.08034647663984493,
"volume": 448.05947324076067,
"volume_molar": 7.49521449085365,
"formula_full": "Ti3 Mn1 Ni2 P6 O24",
"formula_reduced": "Ti3MnNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -294.08987562999994,
"energy_per_atom": -8.169163211944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.85187563,
"band_gap": 1.1616999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9752288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.393000Z",
"spacegroup": 146
}
]
}