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{
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{
"id": "mp-725591",
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"structure_string": "Pt2 N4 Cl8\n1.0\n4.223651 3.592693 0.000000\n-4.223651 3.592693 0.000000\n0.000000 2.733161 13.028651\nPt N Cl\n2 4 8\ndirect\n0.205288 0.794712 0.250000 Pt\n0.794712 0.205288 0.750000 Pt\n0.097532 0.486678 0.347146 N\n0.513322 0.902468 0.152854 N\n0.902468 0.513322 0.652854 N\n0.486678 0.097532 0.847146 N\n0.387564 0.980808 0.376547 Cl\n0.019192 0.612436 0.123453 Cl\n0.612436 0.019192 0.623453 Cl\n0.980808 0.387564 0.876547 Cl\n0.828164 0.571986 0.389163 Cl\n0.428014 0.171836 0.110837 Cl\n0.171836 0.428014 0.610837 Cl\n0.571986 0.828164 0.889163 Cl\n",
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{
"id": "mp-1037361",
"created_at": "2022-09-04T14:48:18.714198Z",
"structure_string": "Mg30 Ti1 Cu1 O32\n1.0\n8.533143 0.000000 0.000000\n0.000000 8.533143 0.000000\n0.000000 0.000000 8.533742\nMg Ti Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244022 0.244022 0.000000 Mg\n0.244022 0.755978 0.000000 Mg\n0.755978 0.244022 0.000000 Mg\n0.755978 0.755978 0.000000 Mg\n0.248739 0.248739 0.500000 Mg\n0.248739 0.751261 0.500000 Mg\n0.751261 0.248739 0.500000 Mg\n0.751261 0.751261 0.500000 Mg\n0.000000 0.247132 0.248047 Mg\n0.000000 0.752868 0.248047 Mg\n0.500000 0.247277 0.252121 Mg\n0.500000 0.752723 0.252121 Mg\n0.000000 0.247132 0.751953 Mg\n0.000000 0.752868 0.751953 Mg\n0.500000 0.247277 0.747879 Mg\n0.500000 0.752723 0.747879 Mg\n0.247132 0.000000 0.248047 Mg\n0.247277 0.500000 0.252121 Mg\n0.752868 0.000000 0.248047 Mg\n0.752723 0.500000 0.252121 Mg\n0.247132 0.000000 0.751953 Mg\n0.247277 0.500000 0.747879 Mg\n0.752868 0.000000 0.751953 Mg\n0.752723 0.500000 0.747879 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.261793 O\n0.000000 0.500000 0.250930 O\n0.500000 0.000000 0.250930 O\n0.500000 0.500000 0.248891 O\n0.000000 0.000000 0.738207 O\n0.000000 0.500000 0.749070 O\n0.500000 0.000000 0.749070 O\n0.500000 0.500000 0.751108 O\n0.250598 0.250598 0.249054 O\n0.250598 0.749402 0.249054 O\n0.749402 0.250598 0.249054 O\n0.749402 0.749402 0.249054 O\n0.250598 0.250598 0.750946 O\n0.250598 0.749402 0.750946 O\n0.749402 0.250598 0.750946 O\n0.749402 0.749402 0.750946 O\n0.000000 0.264977 0.000000 O\n0.000000 0.735023 0.000000 O\n0.500000 0.257290 0.000000 O\n0.500000 0.742710 0.000000 O\n0.000000 0.252188 0.500000 O\n0.000000 0.747812 0.500000 O\n0.500000 0.251461 0.500000 O\n0.500000 0.748539 0.500000 O\n0.264977 0.000000 0.000000 O\n0.257290 0.500000 0.000000 O\n0.735023 0.000000 0.000000 O\n0.742710 0.500000 0.000000 O\n0.252188 0.000000 0.500000 O\n0.251461 0.500000 0.500000 O\n0.747812 0.000000 0.500000 O\n0.748539 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Ti",
"density": 3.614455475855159,
"density_atomic": 0.10299648838344305,
"volume": 621.3804082498036,
"volume_molar": 5.846937943729036,
"formula_full": "Mg30 Ti1 Cu1 O32",
"formula_reduced": "Mg30TiCuO32",
"formula_anonymous": "ABC30D32",
"energy": -408.60288918,
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"updated_at": "2021-11-28T01:38:50.026000Z",
"spacegroup": 123
},
{
"id": "mp-1184298",
"created_at": "2022-09-04T14:48:18.719968Z",
"structure_string": "Fe2 Re6\n1.0\n2.722929 -4.716252 0.000000\n2.722929 4.716252 0.000000\n0.000000 0.000000 4.371067\nFe Re\n2 6\ndirect\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.167673 0.335346 0.250000 Re\n0.664654 0.832327 0.250000 Re\n0.167673 0.832327 0.250000 Re\n0.832327 0.664654 0.750000 Re\n0.335346 0.167673 0.750000 Re\n0.832327 0.167673 0.750000 Re\n",
"nsites": 8,
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"elements": [
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"density": 18.177165925527348,
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"volume": 112.26665391929998,
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"formula_full": "Fe2 Re6",
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"formula_anonymous": "AB3",
"energy": -91.55883002,
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"updated_at": "2021-11-28T01:39:03.603000Z",
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},
{
"id": "mp-543079",
"created_at": "2022-09-04T14:48:25.502400Z",
"structure_string": "Rb10 Si4 Ni2 O16\n1.0\n5.190429 4.389132 0.000000\n-5.190429 4.389132 0.000000\n0.000000 2.030428 13.783192\nRb Si Ni O\n10 4 2 16\ndirect\n0.914931 0.568217 0.653065 Rb\n0.961651 0.253235 0.913906 Rb\n0.568217 0.914931 0.153065 Rb\n0.253235 0.961651 0.413906 Rb\n0.347964 0.652036 0.750000 Rb\n0.652036 0.347964 0.250000 Rb\n0.746765 0.038349 0.586094 Rb\n0.431783 0.085069 0.846935 Rb\n0.038349 0.746765 0.086094 Rb\n0.085069 0.431783 0.346935 Rb\n0.779922 0.716156 0.873624 Si\n0.716156 0.779922 0.373624 Si\n0.283844 0.220078 0.626376 Si\n0.220078 0.283844 0.126376 Si\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.722076 0.846106 0.780705 O\n0.657814 0.762184 0.979551 O\n0.846106 0.722076 0.280705 O\n0.762184 0.657814 0.479551 O\n0.640713 0.475366 0.884338 O\n0.291870 0.985853 0.618656 O\n0.475366 0.640713 0.384338 O\n0.014147 0.708130 0.881344 O\n0.985853 0.291870 0.118656 O\n0.524634 0.359287 0.615662 O\n0.708130 0.014147 0.381344 O\n0.359287 0.524634 0.115662 O\n0.237816 0.342186 0.520449 O\n0.153894 0.277924 0.719295 O\n0.342186 0.237816 0.020449 O\n0.277924 0.153894 0.219295 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 3.544221950712169,
"density_atomic": 0.05095517293947538,
"volume": 628.0029711214922,
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"formula_full": "Rb10 Si4 Ni2 O16",
"formula_reduced": "Rb5Si2NiO8",
"formula_anonymous": "AB2C5D8",
"energy": -194.42249914,
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"updated_at": "2021-11-28T01:39:34.806000Z",
"spacegroup": 15
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{
"id": "mp-775328",
"created_at": "2022-09-04T14:48:18.714578Z",
"structure_string": "Li8 Ti4 Ni12 O32\n1.0\n7.984786 0.000000 0.000000\n0.000000 8.164972 0.000000\n0.000000 0.000000 8.420092\nLi Ti Ni O\n8 4 12 32\ndirect\n0.493867 0.494655 0.504350 Li\n0.757958 0.757206 0.750247 Li\n0.742042 0.242794 0.250247 Li\n0.006133 0.505345 0.004350 Li\n0.993867 0.005345 0.495650 Li\n0.257958 0.742794 0.249753 Li\n0.242042 0.257206 0.749753 Li\n0.506133 0.994655 0.995650 Li\n0.635625 0.384249 0.875255 Ti\n0.864375 0.615751 0.375255 Ti\n0.135625 0.115751 0.124745 Ti\n0.364375 0.884249 0.624745 Ti\n0.624894 0.629000 0.121245 Ni\n0.624539 0.878116 0.375742 Ni\n0.626653 0.124472 0.627759 Ni\n0.873347 0.875528 0.127759 Ni\n0.875461 0.121884 0.875742 Ni\n0.875106 0.371000 0.621245 Ni\n0.124894 0.871000 0.878755 Ni\n0.124539 0.621884 0.624258 Ni\n0.126653 0.375528 0.372241 Ni\n0.373347 0.624472 0.872241 Ni\n0.375461 0.378116 0.124258 Ni\n0.375106 0.129000 0.378755 Ni\n0.609071 0.614938 0.869475 O\n0.610504 0.389606 0.110622 O\n0.610547 0.119559 0.403715 O\n0.632144 0.634006 0.372588 O\n0.618978 0.895584 0.617548 O\n0.639851 0.859733 0.135234 O\n0.641227 0.132510 0.853692 O\n0.637921 0.356596 0.637220 O\n0.862079 0.643404 0.137220 O\n0.858773 0.867490 0.353692 O\n0.860149 0.140267 0.635234 O\n0.881022 0.104416 0.117548 O\n0.867856 0.365994 0.872588 O\n0.889453 0.880441 0.903715 O\n0.889496 0.610394 0.610622 O\n0.890929 0.385062 0.369475 O\n0.109071 0.885062 0.130525 O\n0.110504 0.110394 0.889378 O\n0.110547 0.380441 0.596285 O\n0.132144 0.865994 0.627412 O\n0.118978 0.604416 0.382452 O\n0.139851 0.640267 0.864766 O\n0.141227 0.367490 0.146308 O\n0.137921 0.143404 0.362780 O\n0.362079 0.856596 0.862780 O\n0.358773 0.632510 0.646308 O\n0.360149 0.359733 0.364766 O\n0.381022 0.395584 0.882452 O\n0.367856 0.134006 0.127412 O\n0.389453 0.619559 0.096285 O\n0.389496 0.889606 0.389378 O\n0.390929 0.114938 0.630525 O\n",
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"formula_full": "Li8 Ti4 Ni12 O32",
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{
"id": "mp-1101650",
"created_at": "2022-09-04T14:48:23.102979Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n-9.017498 0.114830 -0.162981\n-0.164278 6.261094 -5.261002\n0.005957 -6.278716 -5.286834\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.766087 0.372689 0.379068 Na\n0.766561 0.624653 0.125178 Na\n0.237999 0.106114 0.128277 Na\n0.240550 0.611359 0.634318 Na\n0.656081 0.483002 0.733996 Mn\n0.656386 0.984186 0.234324 Mn\n0.344145 0.523863 0.260907 Mn\n0.342548 0.022233 0.758915 Mn\n0.569405 0.269632 0.019562 P\n0.566866 0.763557 0.512401 P\n0.431576 0.237015 0.482439 P\n0.432031 0.738107 0.980807 P\n0.924169 0.003089 0.266874 C\n0.923866 0.507186 0.760582 C\n0.079678 0.488811 0.238309 C\n0.071566 0.992825 0.740862 C\n0.943443 0.469241 0.229274 O\n0.936488 0.976064 0.731067 O\n0.858111 0.396365 0.651683 O\n0.858603 0.893017 0.157010 O\n0.822516 0.095933 0.362075 O\n0.822335 0.603112 0.853011 O\n0.675706 0.146820 0.093018 O\n0.669850 0.626706 0.570393 O\n0.668339 0.340075 0.896089 O\n0.663967 0.818067 0.376207 O\n0.530560 0.418008 0.166790 O\n0.574703 0.312680 0.558636 O\n0.574754 0.810659 0.060828 O\n0.523006 0.905984 0.653929 O\n0.472892 0.096052 0.333680 O\n0.428447 0.190771 0.946126 O\n0.422211 0.685928 0.438299 O\n0.473111 0.598193 0.831040 O\n0.331482 0.175461 0.609513 O\n0.329163 0.370683 0.418448 O\n0.331224 0.672482 0.106188 O\n0.330101 0.872242 0.919265 O\n0.180233 0.396891 0.142715 O\n0.170648 0.897810 0.643657 O\n0.138264 0.105311 0.847336 O\n0.142411 0.603765 0.344560 O\n0.059022 0.020347 0.278781 O\n0.058893 0.520914 0.775666 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"spacegroup": 1
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{
"id": "mp-19021",
"created_at": "2022-09-04T14:48:23.103660Z",
"structure_string": "Ba2 Co4 P4 O16\n1.0\n-2.116361 -4.198625 1.379744\n4.555234 -0.063919 15.538951\n-4.706188 -0.044533 1.371040\nBa Co P O\n2 4 4 16\ndirect\n0.999908 0.500114 0.500069 Ba\n0.999776 0.999769 0.000257 Ba\n0.830511 0.754757 0.584896 Co\n0.168844 0.245554 0.414915 Co\n0.832183 0.254096 0.085998 Co\n0.169561 0.745231 0.915022 Co\n0.426585 0.859395 0.286960 P\n0.426880 0.359674 0.786541 P\n0.573421 0.640646 0.213001 P\n0.573200 0.140392 0.713670 P\n0.362401 0.955429 0.318805 O\n0.362880 0.455716 0.817531 O\n0.636962 0.544627 0.181468 O\n0.635900 0.044341 0.682387 O\n0.562363 0.672610 0.522242 O\n0.563588 0.172600 0.021454 O\n0.243356 0.672479 0.233661 O\n0.242603 0.172415 0.734824 O\n0.437852 0.827460 0.977575 O\n0.438770 0.327542 0.476370 O\n0.148579 0.827916 0.585754 O\n0.148924 0.328144 0.084411 O\n0.851629 0.672044 0.914156 O\n0.850894 0.171667 0.414756 O\n0.756742 0.827696 0.266197 O\n0.755688 0.327685 0.767084 O\n",
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"formula_full": "Ba2 Co4 P4 O16",
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{
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H\n0.357330 0.180924 0.984536 H\n0.642670 0.680924 0.515464 H\n0.634495 0.839855 0.936965 H\n0.365505 0.339855 0.563035 H\n0.365505 0.160145 0.063035 H\n0.634495 0.660145 0.436965 H\n0.634215 0.902934 0.993187 H\n0.365785 0.402934 0.506813 H\n0.365785 0.097066 0.006813 H\n0.634215 0.597066 0.493187 H\n0.394191 0.930901 0.900040 H\n0.605809 0.430901 0.599960 H\n0.605809 0.069099 0.099960 H\n0.394191 0.569099 0.400040 H\n0.266632 0.933920 0.950067 H\n0.733368 0.433920 0.549933 H\n0.733368 0.066080 0.049933 H\n0.266632 0.566080 0.450067 H\n0.411253 0.970456 0.971988 H\n0.588747 0.470456 0.528012 H\n0.588747 0.029544 0.028012 H\n0.411253 0.529544 0.471988 H\n0.698911 0.951296 0.709619 C\n0.301089 0.451296 0.790381 C\n0.301089 0.048704 0.290381 C\n0.698911 0.548704 0.209619 C\n0.764922 0.920388 0.656541 C\n0.235078 0.420388 0.843459 C\n0.235078 0.079612 0.343459 C\n0.764922 0.579612 0.156541 C\n0.941596 0.932569 0.593545 C\n0.058404 0.432569 0.906455 C\n0.058404 0.067431 0.406455 C\n0.941596 0.567431 0.093545 C\n0.053465 0.975737 0.583173 C\n0.946535 0.475737 0.916827 C\n0.946535 0.024263 0.416827 C\n0.053465 0.524263 0.083173 C\n0.243160 0.012256 0.625149 C\n0.756840 0.512256 0.874851 C\n0.756840 0.987744 0.374851 C\n0.243160 0.487744 0.125149 C\n0.327978 0.008055 0.680165 C\n0.672022 0.508055 0.819835 C\n0.672022 0.991945 0.319835 C\n0.327978 0.491945 0.180165 C\n0.344111 0.040133 0.783662 C\n0.655889 0.540133 0.716338 C\n0.655889 0.959867 0.216338 C\n0.344111 0.459867 0.283662 C\n0.272465 0.072798 0.833979 C\n0.727535 0.572798 0.666021 C\n0.727535 0.927202 0.166021 C\n0.272465 0.427202 0.333979 C\n0.096229 0.058246 0.896931 C\n0.903771 0.558246 0.603069 C\n0.903771 0.941754 0.103069 C\n0.096229 0.441754 0.396931 C\n0.990924 0.011440 0.909442 C\n0.009076 0.511440 0.590558 C\n0.009076 0.988560 0.090558 C\n0.990924 0.488560 0.409442 C\n0.803423 0.968606 0.868918 C\n0.196577 0.468606 0.631082 C\n0.196577 0.031394 0.131082 C\n0.803423 0.531394 0.368918 C\n0.715768 0.972948 0.814996 C\n0.284232 0.472948 0.685004 C\n0.284232 0.027052 0.185004 C\n0.715768 0.527052 0.314996 C\n0.453347 0.816193 0.794366 C\n0.546653 0.316193 0.705634 C\n0.546653 0.183807 0.205634 C\n0.453347 0.683807 0.294366 C\n0.370052 0.676111 0.796196 C\n0.629948 0.176111 0.703804 C\n0.629948 0.323889 0.203804 C\n0.370052 0.823889 0.296196 C\n0.038612 0.809604 0.990504 C\n0.961388 0.309604 0.509496 C\n0.961388 0.190396 0.009496 C\n0.038612 0.690396 0.490504 C\n0.049885 0.672410 0.942707 C\n0.950115 0.172410 0.557293 C\n0.950115 0.327590 0.057293 C\n0.049885 0.827590 0.442707 C\n0.012795 0.759206 0.685640 C\n0.987205 0.259206 0.814360 C\n0.987205 0.240794 0.314360 C\n0.012795 0.740794 0.185640 C\n0.828475 0.748013 0.790816 C\n0.171525 0.248013 0.709184 C\n0.171525 0.251987 0.209184 C\n0.828475 0.751987 0.290816 C\n0.041093 0.648438 0.773970 C\n0.958907 0.148438 0.726030 C\n0.958907 0.351562 0.226030 C\n0.041093 0.851562 0.273970 C\n0.610191 0.657632 0.972946 C\n0.389809 0.157632 0.527054 C\n0.389809 0.342368 0.027054 C\n0.610191 0.842368 0.472946 C\n0.411152 0.652987 0.069700 C\n0.588848 0.152987 0.430300 C\n0.588848 0.347013 0.930300 C\n0.411152 0.847013 0.569700 C\n0.375897 0.579411 0.951214 C\n0.624103 0.079411 0.548786 C\n0.624103 0.420589 0.048786 C\n0.375897 0.920589 0.451214 C\n0.382609 0.859401 0.069396 C\n0.617391 0.359401 0.430604 C\n0.617391 0.140599 0.930604 C\n0.382609 0.640599 0.569396 C\n0.600585 0.853077 0.982362 C\n0.399415 0.353077 0.517638 C\n0.399415 0.146923 0.017638 C\n0.600585 0.646923 0.482362 C\n0.368053 0.928468 0.948130 C\n0.631947 0.428468 0.551870 C\n0.631947 0.071532 0.051870 C\n0.368053 0.571532 0.448130 C\n0.774595 0.945120 0.763083 O\n0.225405 0.445120 0.736917 O\n0.225405 0.054880 0.236917 O\n0.774595 0.554880 0.263083 O\n0.877840 0.955430 0.646114 O\n0.122160 0.455430 0.853886 O\n0.122160 0.044570 0.353886 O\n0.877840 0.544570 0.146114 O\n0.138188 0.970235 0.633435 O\n0.861812 0.470235 0.866565 O\n0.861812 0.029765 0.366565 O\n0.138188 0.529765 0.133435 O\n0.266862 0.037196 0.730555 O\n0.733138 0.537196 0.769445 O\n0.733138 0.962804 0.269445 O\n0.266862 0.462804 0.230555 O\n0.167985 0.032668 0.848160 O\n0.832015 0.532668 0.651840 O\n0.832015 0.967332 0.151840 O\n0.167985 0.467332 0.348160 O\n0.906818 0.010984 0.858730 O\n0.093182 0.510984 0.641270 O\n0.093182 0.989016 0.141270 O\n0.906818 0.489016 0.358730 O\n",
"nsites": 404,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9585240483246951,
"density_atomic": 0.08395227003388586,
"volume": 4812.258201439133,
"volume_molar": 7.173291154091805,
"formula_full": "K4 Si28 H248 C100 O24",
"formula_reduced": "KSi7H62C25O6",
"formula_anonymous": "AB6C7D25E62",
"energy": -2146.41745175,
"energy_per_atom": -5.312914484529703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2129.92945175,
"band_gap": 0.9692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.181000Z",
"spacegroup": 14
}
]
}