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{
"id": "mp-756747",
"created_at": "2022-09-04T14:40:07.366254Z",
"structure_string": "Li6 Mn6 O12\n1.0\n5.251358 0.000000 0.000000\n-0.073295 5.869169 0.000000\n-0.439601 -0.134997 7.301377\nLi Mn O\n6 6 12\ndirect\n0.906425 0.125894 0.678739 Li\n0.093575 0.874106 0.321261 Li\n0.405381 0.370107 0.673248 Li\n0.737208 0.880436 0.008105 Li\n0.594619 0.629893 0.326752 Li\n0.262792 0.119564 0.991895 Li\n0.911049 0.623181 0.664795 Mn\n0.088951 0.376819 0.335205 Mn\n0.415858 0.884369 0.667235 Mn\n0.746386 0.365726 0.994919 Mn\n0.584142 0.115631 0.332765 Mn\n0.253614 0.634274 0.005081 Mn\n0.780688 0.371368 0.489715 O\n0.731480 0.860559 0.520600 O\n0.219312 0.628632 0.510285 O\n0.268520 0.139441 0.479400 O\n0.887366 0.137404 0.173278 O\n0.919270 0.599418 0.166958 O\n0.389737 0.386776 0.169429 O\n0.413108 0.869034 0.163535 O\n0.080730 0.400582 0.833042 O\n0.112634 0.862596 0.826722 O\n0.586892 0.130966 0.836465 O\n0.610263 0.613224 0.830571 O\n",
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{
"id": "mp-756746",
"created_at": "2022-09-04T14:47:46.428930Z",
"structure_string": "Rb8 Pb2 O8\n1.0\n7.005518 0.000000 0.000000\n2.774746 6.437202 0.000000\n3.296562 0.705173 9.850822\nRb Pb O\n8 2 8\ndirect\n0.239308 0.761970 0.969130 Rb\n0.491541 0.724317 0.558519 Rb\n0.592640 0.739692 0.164305 Rb\n0.034125 0.783275 0.379992 Rb\n0.965875 0.216725 0.620008 Rb\n0.407360 0.260308 0.835695 Rb\n0.508459 0.275683 0.441481 Rb\n0.760692 0.238030 0.030870 Rb\n0.844212 0.725118 0.754037 Pb\n0.155788 0.274882 0.245963 Pb\n0.840520 0.878856 0.911194 O\n0.692337 0.970710 0.623210 O\n0.658223 0.530857 0.813282 O\n0.841108 0.457300 0.355212 O\n0.158892 0.542700 0.644788 O\n0.341777 0.469143 0.186718 O\n0.307663 0.029290 0.376790 O\n0.159480 0.121144 0.088806 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Pb-Rb",
"density": 4.583301694057096,
"density_atomic": 0.040519366115233775,
"volume": 444.23202349240773,
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"formula_full": "Rb8 Pb2 O8",
"formula_reduced": "Rb4PbO4",
"formula_anonymous": "AB4C4",
"energy": -82.34470257999999,
"energy_per_atom": -4.574705698888888,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.660000Z",
"spacegroup": 2
},
{
"id": "mp-756745",
"created_at": "2022-09-04T14:43:09.330972Z",
"structure_string": "Ba2 La2 I10\n1.0\n6.461016 0.000000 0.000000\n-0.548023 -7.994393 0.000000\n-3.182809 0.028092 -11.216538\nBa La I\n2 2 10\ndirect\n0.670721 0.246415 0.348625 Ba\n0.332518 0.744865 0.652438 Ba\n0.921772 0.251343 0.843629 La\n0.078516 0.752483 0.156976 La\n0.281587 0.104898 0.070257 I\n0.815385 0.994000 0.616117 I\n0.629143 0.756557 0.260726 I\n0.805988 0.506702 0.614581 I\n0.212907 0.603138 0.930007 I\n0.785476 0.402086 0.069564 I\n0.193894 0.492533 0.383026 I\n0.372806 0.253057 0.739370 I\n0.190852 0.004740 0.388063 I\n0.718838 0.898781 0.930072 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 5.220780433697363,
"density_atomic": 0.02416478263793445,
"volume": 579.3555112729409,
"volume_molar": 24.921145992624403,
"formula_full": "Ba2 La2 I10",
"formula_reduced": "BaLaI5",
"formula_anonymous": "ABC5",
"energy": -55.30520307,
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"updated_at": "2021-11-28T01:36:00.814000Z",
"spacegroup": 1
},
{
"id": "mp-756744",
"created_at": "2022-09-04T14:48:27.751763Z",
"structure_string": "Li6 Co6 B6 O18\n1.0\n0.001324 -0.002215 3.089252\n4.076094 7.060354 -0.003314\n-12.246389 7.070108 -0.010410\nLi Co B O\n6 6 6 18\ndirect\n0.500011 0.630014 0.349057 Li\n0.500030 0.131187 0.848642 Li\n0.500085 0.160814 0.141236 Li\n0.499906 0.662015 0.639931 Li\n0.500006 0.707989 0.009697 Li\n0.500212 0.208438 0.510533 Li\n0.001069 0.867032 0.491399 Co\n0.997580 0.825085 0.186486 Co\n0.999095 0.807778 0.818863 Co\n0.001089 0.367103 0.994185 Co\n0.997819 0.329054 0.687683 Co\n0.999704 0.308453 0.319888 Co\n0.500273 0.499927 0.166651 B\n0.500669 0.999676 0.666358 B\n0.000275 0.999979 0.000045 B\n0.000196 0.499200 0.500677 B\n0.499447 0.499611 0.833668 B\n0.500110 0.000712 0.333345 B\n0.000108 0.509149 0.401854 O\n0.000355 0.007859 0.901847 O\n0.999401 0.143541 0.053275 O\n0.999114 0.642206 0.554159 O\n0.001044 0.848431 0.045304 O\n0.001360 0.347008 0.544444 O\n0.500114 0.361831 0.223934 O\n0.500455 0.861603 0.724052 O\n0.501020 0.655027 0.207092 O\n0.502200 0.154388 0.707202 O\n0.499551 0.483348 0.068996 O\n0.499050 0.982885 0.568867 O\n0.500057 0.361299 0.891273 O\n0.500537 0.861769 0.391386 O\n0.499989 0.655548 0.873457 O\n0.499673 0.156096 0.373613 O\n0.498144 0.481788 0.735347 O\n0.500253 0.982159 0.235552 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.488136163473563,
"density_atomic": 0.10108505775164404,
"volume": 356.1357217448342,
"volume_molar": 5.95749846114329,
"formula_full": "Li6 Co6 B6 O18",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -263.81546609000003,
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"updated_at": "2021-11-28T01:39:17.201000Z",
"spacegroup": 174
},
{
"id": "mp-756743",
"created_at": "2022-09-04T14:41:28.681026Z",
"structure_string": "Li6 Cr2 Cl2 O8\n1.0\n6.812841 0.000000 0.000000\n0.000000 6.812841 0.000000\n0.000000 0.000000 4.862662\nLi Cr Cl O\n6 2 2 8\ndirect\n0.500000 0.000000 0.144316 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.000000 0.500000 0.855684 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.665350 Cl\n0.000000 0.500000 0.334650 Cl\n0.195561 0.000000 0.206562 O\n0.804439 0.000000 0.206562 O\n0.000000 0.195561 0.793438 O\n0.500000 0.304439 0.206562 O\n0.304439 0.500000 0.793438 O\n0.695561 0.500000 0.793438 O\n0.500000 0.695561 0.206562 O\n0.000000 0.804439 0.793438 O\n",
"nsites": 18,
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"elements": [
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"Cr",
"Cl",
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],
"chemical_system": "Cl-Cr-Li-O",
"density": 2.5348799755069136,
"density_atomic": 0.07975206101093255,
"volume": 225.69949631185744,
"volume_molar": 7.5510785347283695,
"formula_full": "Li6 Cr2 Cl2 O8",
"formula_reduced": "Li3CrClO4",
"formula_anonymous": "ABC3D4",
"energy": -111.32516086,
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"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 129
},
{
"id": "mp-756742",
"created_at": "2022-09-04T14:47:31.133601Z",
"structure_string": "Lu6 Al2 O12\n1.0\n4.374967 -4.531363 0.000000\n4.374967 4.531363 0.000000\n-0.318382 0.000000 6.290646\nLu Al O\n6 2 12\ndirect\n0.746398 0.930452 0.437533 Lu\n0.069548 0.562467 0.253602 Lu\n0.562467 0.253602 0.069548 Lu\n0.437533 0.746398 0.930452 Lu\n0.930452 0.437533 0.746398 Lu\n0.253602 0.069548 0.562467 Lu\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.703724 0.929838 0.076167 O\n0.070162 0.923833 0.296276 O\n0.414607 0.541944 0.204906 O\n0.923833 0.296276 0.070162 O\n0.458056 0.795094 0.585393 O\n0.795094 0.585393 0.458056 O\n0.204906 0.414607 0.541944 O\n0.541944 0.204906 0.414607 O\n0.076167 0.703724 0.929838 O\n0.585393 0.458056 0.795094 O\n0.929838 0.076167 0.703724 O\n0.296276 0.070162 0.923833 O\n",
"nsites": 20,
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],
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"density": 8.626687724794163,
"density_atomic": 0.08018647419144208,
"volume": 249.41862329862244,
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"formula_full": "Lu6 Al2 O12",
"formula_reduced": "Lu3AlO6",
"formula_anonymous": "AB3C6",
"energy": -172.73526558,
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"updated_at": "2021-11-28T01:38:10.991000Z",
"spacegroup": 148
},
{
"id": "mp-756740",
"created_at": "2022-09-04T14:39:25.640948Z",
"structure_string": "Li5 Fe2 P2 C2 O14\n1.0\n5.110565 0.000000 0.000000\n-0.457616 6.441348 0.000000\n-0.720406 -0.767810 8.404976\nLi Fe P C O\n5 2 2 2 14\ndirect\n0.303579 0.044464 0.718731 Li\n0.378492 0.568502 0.740697 Li\n0.641911 0.597066 0.214732 Li\n0.814046 0.836476 0.875911 Li\n0.754996 0.143152 0.225465 Li\n0.211128 0.840168 0.317697 Fe\n0.831754 0.333526 0.630014 Fe\n0.294548 0.344506 0.393525 P\n0.737198 0.829690 0.555660 P\n0.336164 0.853641 0.020652 C\n0.751214 0.343809 0.920388 C\n0.091675 0.840063 0.045252 O\n0.184734 0.400883 0.559165 O\n0.128592 0.153108 0.310438 O\n0.295057 0.527970 0.290574 O\n0.414915 0.839341 0.877546 O\n0.447230 0.883108 0.536343 O\n0.556468 0.302393 0.802806 O\n0.512764 0.876399 0.143345 O\n0.591957 0.293073 0.428829 O\n0.706545 0.353618 0.064924 O\n0.757317 0.648003 0.668211 O\n0.844011 0.769125 0.396390 O\n0.982224 0.374938 0.869277 O\n0.905403 0.020777 0.652232 O\n",
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"formula_full": "Li5 Fe2 P2 C2 O14",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"energy": -182.90173271,
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},
{
"id": "mp-756739",
"created_at": "2022-09-04T14:47:22.298209Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-2.823522 2.848000 4.683622\n2.823522 -2.848000 4.683622\n2.823522 2.848000 -4.683622\nLi V Cu O\n2 2 2 8\ndirect\n0.400054 0.150054 0.250000 Li\n0.599946 0.849946 0.750000 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.257911 0.287787 0.970124 O\n0.265236 0.292512 0.527277 O\n0.265236 0.737959 0.972723 O\n0.817663 0.287787 0.529876 O\n0.182337 0.712213 0.470124 O\n0.734764 0.707488 0.472723 O\n0.734764 0.262041 0.027277 O\n0.742089 0.712213 0.029876 O\n",
"nsites": 14,
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],
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"volume": 150.6513367481441,
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"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -96.30599952,
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"updated_at": "2021-11-28T01:38:07.356000Z",
"spacegroup": 74
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{
"id": "mp-756737",
"created_at": "2022-09-04T14:41:05.095013Z",
"structure_string": "Li5 Nb2 Ni5 O12\n1.0\n-0.006773 4.190179 8.985353\n3.006842 -0.007770 8.987034\n2.991182 4.182939 0.001214\nLi Nb Ni O\n5 2 5 12\ndirect\n0.706127 0.709159 0.043481 Li\n0.291167 0.294778 0.957575 Li\n0.622185 0.625723 0.628407 Li\n0.462378 0.468294 0.787037 Li\n0.956034 0.963221 0.291820 Li\n0.125351 0.129569 0.124371 Nb\n0.873261 0.876942 0.875687 Nb\n0.039106 0.041981 0.710655 Ni\n0.536640 0.540616 0.212322 Ni\n0.373984 0.378250 0.374718 Ni\n0.209774 0.213392 0.539728 Ni\n0.785836 0.789508 0.463366 Ni\n0.705301 0.210364 0.038111 O\n0.540157 0.047428 0.215449 O\n0.964472 0.447256 0.292323 O\n0.804805 0.287944 0.442303 O\n0.106775 0.639635 0.121735 O\n0.636121 0.110023 0.633337 O\n0.879837 0.366926 0.880740 O\n0.364165 0.882741 0.374401 O\n0.206739 0.709084 0.547622 O\n0.043391 0.544053 0.699300 O\n0.283677 0.809158 0.967940 O\n0.443288 0.968464 0.799046 O\n",
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"volume": 226.10063945411002,
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"formula_full": "Li5 Nb2 Ni5 O12",
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"energy": -166.30816726,
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},
{
"id": "mp-756736",
"created_at": "2022-09-04T14:43:21.639124Z",
"structure_string": "Mn3 Co5 O16\n1.0\n5.668120 -0.015770 -0.031226\n-2.847719 4.932798 0.000076\n-0.050462 -0.028987 8.611270\nMn Co O\n3 5 16\ndirect\n0.665061 0.832533 0.210886 Mn\n0.832689 0.664656 0.710592 Mn\n0.832658 0.168031 0.710586 Mn\n0.167508 0.831418 0.206819 Co\n0.335780 0.667901 0.483591 Co\n0.167511 0.336122 0.206833 Co\n0.334765 0.167404 0.705656 Co\n0.666545 0.333279 0.986156 Co\n0.172508 0.837259 0.601345 O\n0.045868 0.522971 0.337451 O\n0.328597 0.664284 0.096791 O\n0.006981 0.003513 0.318568 O\n0.004031 0.002026 0.820100 O\n0.172487 0.335274 0.601339 O\n0.474001 0.958236 0.342303 O\n0.474021 0.515772 0.342311 O\n0.333648 0.166820 0.104334 O\n0.657098 0.828554 0.598789 O\n0.515638 0.472448 0.842232 O\n0.515661 0.043230 0.842248 O\n0.665860 0.332954 0.595879 O\n0.835851 0.663047 0.102216 O\n0.959371 0.479659 0.846468 O\n0.835860 0.172808 0.102225 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.942629518698933,
"density_atomic": 0.09984549282319602,
"volume": 240.37139105015606,
"volume_molar": 6.03145979825435,
"formula_full": "Mn3 Co5 O16",
"formula_reduced": "Mn3Co5O16",
"formula_anonymous": "A3B5C16",
"energy": -173.29159492,
"energy_per_atom": -7.220483121666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.10559492,
"band_gap": 0.266,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.318000Z",
"spacegroup": 8
},
{
"id": "mp-756735",
"created_at": "2022-09-04T14:47:26.274478Z",
"structure_string": "Li6 Co2 B4 O12\n1.0\n6.695000 -0.045986 0.175718\n-0.036056 4.967309 -0.008842\n2.632351 -0.045716 7.965297\nLi Co B O\n6 2 4 12\ndirect\n0.258298 0.879739 0.157497 Li\n0.405790 0.660775 0.426824 Li\n0.437780 0.849004 0.725131 Li\n0.562220 0.150996 0.274869 Li\n0.594210 0.339225 0.573175 Li\n0.741702 0.120261 0.842503 Li\n0.042204 0.620641 0.776614 Co\n0.957796 0.379359 0.223386 Co\n0.184289 0.149859 0.587789 B\n0.681063 0.662087 0.079043 B\n0.318937 0.337913 0.920957 B\n0.815711 0.850141 0.412211 B\n0.998038 0.719860 0.306896 O\n0.213489 0.231888 0.082887 O\n0.195225 0.869633 0.609592 O\n0.350254 0.282285 0.475870 O\n0.518487 0.794986 0.192936 O\n0.248507 0.590595 0.886167 O\n0.751493 0.409405 0.113833 O\n0.481513 0.205014 0.807064 O\n0.649746 0.717715 0.524130 O\n0.804775 0.130367 0.390408 O\n0.786511 0.768112 0.917113 O\n0.001962 0.280140 0.693104 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 2.496341986863057,
"density_atomic": 0.09139974373205992,
"volume": 262.5827931241958,
"volume_molar": 6.588793922282781,
"formula_full": "Li6 Co2 B4 O12",
"formula_reduced": "Li3Co(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -167.964334,
"energy_per_atom": -6.998513916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.444334,
"band_gap": 1.0504,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.873000Z",
"spacegroup": 2
},
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7871009146027435,
"density_atomic": 0.08301515777522572,
"volume": 313.1958150389639,
"volume_molar": 7.254266475413712,
"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -187.89162858,
"energy_per_atom": -7.226601099230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.93762858,
"band_gap": 3.0672,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.797000Z",
"spacegroup": 1
}
]
}