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{
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{
"id": "mp-1203456",
"created_at": "2022-09-04T14:40:40.724617Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.438807 0.000000 0.000000\n0.000000 9.438807 0.000000\n0.000000 0.000000 9.097550\nHg H Br N\n2 32 12 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.736904 0.145850 0.688020 H\n0.263096 0.854150 0.688020 H\n0.236904 0.354150 0.188020 H\n0.763096 0.645850 0.188020 H\n0.854150 0.736904 0.688020 H\n0.145850 0.263096 0.688020 H\n0.645850 0.236904 0.188020 H\n0.354150 0.763096 0.188020 H\n0.263096 0.854150 0.311980 H\n0.736904 0.145850 0.311980 H\n0.763096 0.645850 0.811980 H\n0.236904 0.354150 0.811980 H\n0.145850 0.263096 0.311980 H\n0.854150 0.736904 0.311980 H\n0.354150 0.763096 0.811980 H\n0.645850 0.236904 0.811980 H\n0.646702 0.057966 0.819540 H\n0.353298 0.942034 0.819540 H\n0.146702 0.442034 0.319540 H\n0.853298 0.557966 0.319540 H\n0.942034 0.646702 0.819540 H\n0.057966 0.353298 0.819540 H\n0.557966 0.146702 0.319540 H\n0.442034 0.853298 0.319540 H\n0.353298 0.942034 0.180460 H\n0.646702 0.057966 0.180460 H\n0.853298 0.557966 0.680460 H\n0.146702 0.442034 0.680460 H\n0.057966 0.353298 0.180460 H\n0.942034 0.646702 0.180460 H\n0.442034 0.853298 0.680460 H\n0.557966 0.146702 0.680460 H\n0.000000 0.000000 0.719862 Br\n0.500000 0.500000 0.219862 Br\n0.000000 0.000000 0.280138 Br\n0.500000 0.500000 0.780138 Br\n0.678237 0.880786 0.000000 Br\n0.321763 0.119214 0.000000 Br\n0.178237 0.619214 0.500000 Br\n0.821763 0.380786 0.500000 Br\n0.119214 0.678237 0.000000 Br\n0.880786 0.321763 0.000000 Br\n0.380786 0.178237 0.500000 Br\n0.619214 0.821763 0.500000 Br\n0.646049 0.146049 0.750000 N\n0.353951 0.853951 0.750000 N\n0.146049 0.353951 0.250000 N\n0.853951 0.646049 0.250000 N\n0.853951 0.646049 0.750000 N\n0.146049 0.353951 0.750000 N\n0.646049 0.146049 0.250000 N\n0.353951 0.853951 0.250000 N\n",
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"elements": [
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"H",
"Br",
"N"
],
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"density_atomic": 0.06662467396809096,
"volume": 810.5105328674871,
"volume_molar": 9.038904659982618,
"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
"formula_anonymous": "AB4C6D16",
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"updated_at": "2021-11-28T01:35:07.032000Z",
"spacegroup": 128
},
{
"id": "mp-759778",
"created_at": "2022-09-04T14:40:33.121123Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.088596 0.000000 0.000000\n0.000000 14.133181 0.000000\n0.000000 0.024703 14.135520\nFe O F\n18 18 18\ndirect\n0.000000 0.013995 0.993550 Fe\n0.000000 0.987838 0.670618 Fe\n0.000000 0.985867 0.340957 Fe\n0.500000 0.832364 0.821345 Fe\n0.500000 0.840194 0.511489 Fe\n0.500000 0.845088 0.172228 Fe\n0.000000 0.653855 0.999647 Fe\n0.000000 0.675511 0.667655 Fe\n0.000000 0.660576 0.331780 Fe\n0.500000 0.485225 0.499769 Fe\n0.500000 0.516763 0.828401 Fe\n0.500000 0.512810 0.169187 Fe\n0.000000 0.321185 0.001144 Fe\n0.000000 0.333936 0.655520 Fe\n0.000000 0.329440 0.345156 Fe\n0.500000 0.169853 0.842918 Fe\n0.500000 0.176858 0.503293 Fe\n0.500000 0.162673 0.154580 Fe\n0.500000 0.939758 0.736826 O\n0.500000 0.929836 0.399711 O\n0.000000 0.900826 0.565790 O\n0.000000 0.900830 0.229482 O\n0.000000 0.769285 0.771459 O\n0.500000 0.731163 0.597740 O\n0.500000 0.602194 0.723717 O\n0.500000 0.604739 0.067321 O\n0.000000 0.566258 0.896166 O\n0.000000 0.564036 0.236783 O\n0.000000 0.437734 0.429647 O\n0.500000 0.400061 0.605786 O\n0.500000 0.264052 0.395778 O\n0.500000 0.269817 0.067610 O\n0.000000 0.234131 0.895155 O\n0.000000 0.228177 0.568066 O\n0.000000 0.095842 0.103867 O\n0.500000 0.062763 0.929037 O\n0.500000 0.930510 0.059639 F\n0.000000 0.897112 0.904332 F\n0.000000 0.764462 0.427831 F\n0.000000 0.771834 0.103245 F\n0.500000 0.736831 0.940242 F\n0.500000 0.732395 0.265559 F\n0.500000 0.604350 0.405202 F\n0.000000 0.564030 0.558540 F\n0.000000 0.428497 0.772279 F\n0.000000 0.436914 0.101487 F\n0.500000 0.399814 0.936904 F\n0.500000 0.394417 0.261480 F\n0.500000 0.266880 0.731806 F\n0.000000 0.230382 0.231693 F\n0.000000 0.105927 0.761684 F\n0.000000 0.098060 0.436208 F\n0.500000 0.064672 0.600504 F\n0.500000 0.067382 0.272184 F\n",
"nsites": 54,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.400472534505764,
"density_atomic": 0.08751468720352827,
"volume": 617.0392847821653,
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"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
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"energy": -385.68568554,
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"updated_at": "2021-11-28T01:34:54.720000Z",
"spacegroup": 6
},
{
"id": "mp-1194841",
"created_at": "2022-09-04T14:41:06.895255Z",
"structure_string": "Sr6 Cu6 H18 Cl6 O18\n1.0\n6.611316 0.000000 0.000000\n0.000000 6.635635 0.000000\n0.000000 0.000000 16.108543\nSr Cu H Cl O\n6 6 18 6 18\ndirect\n0.913282 0.667195 0.000000 Sr\n0.413282 0.332805 0.500000 Sr\n0.558786 0.932634 0.169823 Sr\n0.558786 0.932634 0.830177 Sr\n0.058786 0.067366 0.330177 Sr\n0.058786 0.067366 0.669823 Sr\n0.409836 0.527409 0.000000 Cu\n0.909836 0.472591 0.500000 Cu\n0.080765 0.206896 0.101101 Cu\n0.080765 0.206896 0.898899 Cu\n0.580765 0.793104 0.398899 Cu\n0.580765 0.793104 0.601101 Cu\n0.231735 0.542046 0.137733 H\n0.231735 0.542046 0.862267 H\n0.731735 0.457954 0.362267 H\n0.731735 0.457954 0.637733 H\n0.802730 0.179658 0.000000 H\n0.302730 0.820342 0.500000 H\n0.312633 0.293646 0.211161 H\n0.312633 0.293646 0.788839 H\n0.812633 0.706354 0.288839 H\n0.812633 0.706354 0.711161 H\n0.617209 0.501045 0.127276 H\n0.617209 0.501045 0.872724 H\n0.117209 0.498955 0.372724 H\n0.117209 0.498955 0.627276 H\n0.005341 0.877597 0.160173 H\n0.005341 0.877597 0.839827 H\n0.505341 0.122403 0.339827 H\n0.505341 0.122403 0.660173 H\n0.476604 0.075544 0.000000 Cl\n0.976604 0.924456 0.500000 Cl\n0.734852 0.316490 0.239108 Cl\n0.734852 0.316490 0.760892 Cl\n0.234852 0.683510 0.260892 Cl\n0.234852 0.683510 0.739108 Cl\n0.191973 0.485589 0.083819 O\n0.191973 0.485589 0.916181 O\n0.691973 0.514411 0.416181 O\n0.691973 0.514411 0.583819 O\n0.923906 0.265333 0.000000 O\n0.423906 0.734667 0.500000 O\n0.251145 0.162334 0.199928 O\n0.251145 0.162334 0.800072 O\n0.751145 0.837666 0.300072 O\n0.751145 0.837666 0.699928 O\n0.599658 0.611817 0.087532 O\n0.599658 0.611817 0.912468 O\n0.099658 0.388183 0.412468 O\n0.099658 0.388183 0.587532 O\n0.937489 0.946710 0.114133 O\n0.937489 0.946710 0.885867 O\n0.437489 0.053290 0.385867 O\n0.437489 0.053290 0.614133 O\n",
"nsites": 54,
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"elements": [
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"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O-Sr",
"density": 3.35038788924603,
"density_atomic": 0.07641297251185972,
"volume": 706.6862893158475,
"volume_molar": 7.8810450137446635,
"formula_full": "Sr6 Cu6 H18 Cl6 O18",
"formula_reduced": "SrCuH3ClO3",
"formula_anonymous": "ABCD3E3",
"energy": -288.05992787,
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"updated_at": "2021-11-28T01:35:16.439000Z",
"spacegroup": 31
},
{
"id": "mp-1198673",
"created_at": "2022-09-04T14:41:05.995614Z",
"structure_string": "Sn2 H24 C4 N12 Cl12\n1.0\n0.000000 -8.690618 0.000000\n-7.616329 -4.345309 0.000000\n-0.669115 -4.345309 -13.389722\nSn H C N Cl\n2 24 4 12 12\ndirect\n0.656329 0.250000 0.750000 Sn\n0.343671 0.750000 0.250000 Sn\n0.511235 0.878687 0.877255 H\n0.267178 0.621313 0.622745 H\n0.488765 0.121313 0.122745 H\n0.732822 0.378687 0.377255 H\n0.509904 0.681098 0.875649 H\n0.066651 0.818902 0.624351 H\n0.490096 0.318902 0.124351 H\n0.933349 0.181098 0.375649 H\n0.247901 0.683558 0.858500 H\n0.789959 0.816442 0.641500 H\n0.752099 0.316442 0.141500 H\n0.210041 0.183558 0.358500 H\n0.051918 0.882694 0.852240 H\n0.786853 0.617306 0.647760 H\n0.948082 0.117306 0.147760 H\n0.213147 0.382694 0.352240 H\n0.053041 0.149208 0.856352 H\n0.058601 0.350792 0.643648 H\n0.946959 0.850792 0.143648 H\n0.941399 0.649208 0.356352 H\n0.250260 0.147348 0.864184 H\n0.261792 0.352652 0.635816 H\n0.749740 0.852652 0.135816 H\n0.738208 0.647348 0.364184 H\n0.270221 0.903329 0.865314 C\n0.038865 0.596671 0.634686 C\n0.729779 0.096671 0.134686 C\n0.961135 0.403329 0.365314 C\n0.443687 0.814699 0.871789 N\n0.130175 0.685301 0.628211 N\n0.556313 0.185301 0.128211 N\n0.869825 0.314699 0.371789 N\n0.182108 0.816862 0.860882 N\n0.859852 0.683138 0.639118 N\n0.817892 0.183138 0.139118 N\n0.140148 0.316862 0.360882 N\n0.183710 0.079262 0.863788 N\n0.126761 0.420738 0.636212 N\n0.816290 0.920738 0.136212 N\n0.873239 0.579262 0.363788 N\n0.745405 0.370855 0.857494 Cl\n0.973753 0.129145 0.642506 Cl\n0.254595 0.629145 0.142506 Cl\n0.026247 0.870855 0.357494 Cl\n0.743535 0.972541 0.855139 Cl\n0.571215 0.527459 0.644861 Cl\n0.256465 0.027459 0.144861 Cl\n0.428785 0.472541 0.355139 Cl\n0.340906 0.370985 0.858611 Cl\n0.570502 0.129015 0.641389 Cl\n0.659094 0.629015 0.141389 Cl\n0.429498 0.870985 0.358611 Cl\n",
"nsites": 54,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.6921956283647228,
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"volume": 886.2738120302611,
"volume_molar": 9.883825273977802,
"formula_full": "Sn2 H24 C4 N12 Cl12",
"formula_reduced": "SnH12C2(NCl)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -289.60568781,
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"updated_at": "2021-11-28T01:35:12.538000Z",
"spacegroup": 15
},
{
"id": "mp-758852",
"created_at": "2022-09-04T14:41:09.541214Z",
"structure_string": "Li8 Mn6 P8 O32\n1.0\n7.592207 0.000000 0.000000\n-1.575526 7.515896 0.000000\n-2.975010 -3.735347 10.396534\nLi Mn P O\n8 6 8 32\ndirect\n0.526145 0.773456 0.271080 Li\n0.748632 0.262083 0.017521 Li\n0.268677 0.744397 0.011400 Li\n0.513716 0.500793 0.496584 Li\n0.256837 0.752801 0.493479 Li\n0.981363 0.013727 0.487721 Li\n0.022907 0.273910 0.278766 Li\n0.002781 0.010322 0.015933 Li\n0.992372 0.734001 0.223349 Mn\n0.980271 0.727602 0.722433 Mn\n0.487630 0.238107 0.228489 Mn\n0.506557 0.755456 0.784410 Mn\n0.482282 0.235370 0.725321 Mn\n0.006746 0.257227 0.780656 Mn\n0.704301 0.958758 0.097338 P\n0.873927 0.625119 0.401709 P\n0.636333 0.883848 0.596504 P\n0.204121 0.448221 0.093253 P\n0.784926 0.537654 0.908820 P\n0.375102 0.121780 0.403952 P\n0.135074 0.386335 0.594757 P\n0.284480 0.033175 0.906298 P\n0.912136 0.953797 0.162311 O\n0.798172 0.543266 0.045118 O\n0.545499 0.808677 0.101003 O\n0.816578 0.764898 0.327483 O\n0.513464 0.765288 0.457546 O\n0.499166 0.953923 0.669576 O\n0.005901 0.457800 0.673305 O\n0.700178 0.741445 0.665826 O\n0.705438 0.472142 0.392727 O\n0.210847 0.958198 0.394712 O\n0.940247 0.691468 0.901198 O\n0.696666 0.947250 0.955261 O\n0.700401 0.167439 0.161581 O\n0.199309 0.657225 0.161219 O\n0.405821 0.442670 0.165663 O\n0.287092 0.039417 0.042369 O\n0.276475 0.822496 0.832548 O\n0.777443 0.327806 0.831604 O\n0.578599 0.530702 0.828309 O\n0.041135 0.293495 0.093644 O\n0.303565 0.554120 0.609969 O\n0.807569 0.044107 0.612293 O\n0.309923 0.261074 0.331594 O\n0.012803 0.556973 0.330221 O\n0.502564 0.053607 0.323307 O\n0.490736 0.246220 0.543063 O\n0.000579 0.750326 0.541025 O\n0.023907 0.267796 0.455896 O\n0.204192 0.248517 0.667505 O\n0.441651 0.178821 0.896597 O\n0.189556 0.443346 0.953382 O\n0.075264 0.028101 0.829930 O\n",
"nsites": 54,
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"elements": [
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],
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"volume": 593.2494997960297,
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"formula_full": "Li8 Mn6 P8 O32",
"formula_reduced": "Li4Mn3(PO4)4",
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"energy": -410.22891218,
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"spacegroup": 1
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{
"id": "mp-770560",
"created_at": "2022-09-04T14:39:07.126636Z",
"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
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"elements": [
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"id": "mp-1173866",
"created_at": "2022-09-04T14:39:07.440181Z",
"structure_string": "Na12 S12 O30\n1.0\n5.655222 -0.083546 -0.202994\n-0.055446 5.965215 -1.646924\n-0.338545 1.128438 26.806721\nNa S O\n12 12 30\ndirect\n0.253380 0.885608 0.439388 Na\n0.276646 0.884010 0.787027 Na\n0.271518 0.886820 0.109311 Na\n0.245828 0.351265 0.013294 Na\n0.225745 0.339525 0.344142 Na\n0.206928 0.367575 0.685607 Na\n0.700946 0.154761 0.563125 Na\n0.716606 0.109522 0.229262 Na\n0.740640 0.122068 0.888069 Na\n0.750377 0.689230 0.310388 Na\n0.790705 0.665829 0.978459 Na\n0.765354 0.712951 0.660444 Na\n0.232398 0.425235 0.236106 S\n0.264402 0.443132 0.907768 S\n0.216232 0.443535 0.574542 S\n0.229575 0.806767 0.242573 S\n0.233992 0.840376 0.923109 S\n0.170259 0.845382 0.573525 S\n0.743749 0.560317 0.424083 S\n0.763414 0.554829 0.093786 S\n0.748686 0.555057 0.770867 S\n0.761426 0.156370 0.404567 S\n0.781052 0.150201 0.070588 S\n0.815938 0.187695 0.774489 S\n0.015083 0.401016 0.265570 O\n0.045475 0.392411 0.935161 O\n0.003701 0.419262 0.605841 O\n0.225793 0.841250 0.190003 O\n0.158556 0.846426 0.517973 O\n0.337175 0.891883 0.876134 O\n0.451901 0.410319 0.269738 O\n0.483790 0.424207 0.942851 O\n0.442024 0.436328 0.607283 O\n0.324839 0.030044 0.702325 O\n0.529490 0.589067 0.066958 O\n0.513197 0.588240 0.394852 O\n0.513050 0.550262 0.741801 O\n0.449590 0.900460 0.273389 O\n0.427930 0.944020 0.661365 O\n0.558377 0.142013 0.480088 O\n0.584935 0.142714 0.147006 O\n0.618523 0.106395 0.800793 O\n0.824994 0.095238 0.126978 O\n0.038237 0.204294 0.806746 O\n0.802334 0.106057 0.461400 O\n0.998448 0.113270 0.381382 O\n0.016529 0.107756 0.046538 O\n0.842112 0.061224 0.721516 O\n0.949519 0.600215 0.392625 O\n0.964978 0.600632 0.061737 O\n0.945871 0.585536 0.736347 O\n0.011712 0.887940 0.268894 O\n0.966172 0.859655 0.922511 O\n0.932272 0.887106 0.596608 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.0717121244382213,
"density_atomic": 0.05906439575272957,
"volume": 914.2563690326837,
"volume_molar": 10.195889898224678,
"formula_full": "Na12 S12 O30",
"formula_reduced": "Na2S2O5",
"formula_anonymous": "A2B2C5",
"energy": -287.8745098,
"energy_per_atom": -5.331009440740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.0445098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.876000Z",
"spacegroup": 1
}
]
}