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{
"id": "mp-1038860",
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"structure_string": "Ce4 Mg2\n1.0\n1.603818 6.355039 0.000000\n-1.603818 6.355039 0.000000\n0.000000 2.421322 7.689209\nCe Mg\n4 2\ndirect\n0.979794 0.979794 0.021572 Ce\n0.317638 0.317638 0.348183 Ce\n0.684589 0.684589 0.672212 Ce\n0.284272 0.284272 0.920847 Ce\n0.603001 0.603001 0.278229 Mg\n0.964038 0.964038 0.592290 Mg\n",
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{
"id": "mp-1210726",
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"structure_string": "Mg3 Fe2 H4 Se6 O20\n1.0\n6.450384 -0.015070 1.261054\n1.839764 7.850404 0.596558\n0.001252 0.009907 9.057265\nMg Fe H Se O\n3 2 4 6 20\ndirect\n0.500000 0.000000 0.000000 Mg\n0.312860 0.675836 0.264999 Mg\n0.687140 0.324164 0.735001 Mg\n0.134698 0.396859 0.117840 Fe\n0.865302 0.603141 0.882160 Fe\n0.316044 0.467651 0.536403 H\n0.683956 0.532349 0.463597 H\n0.148221 0.642080 0.556637 H\n0.851780 0.357920 0.443363 H\n0.236351 0.077115 0.365589 Se\n0.763649 0.922885 0.634411 Se\n0.666693 0.291108 0.128476 Se\n0.333307 0.708892 0.871524 Se\n0.199917 0.217481 0.776596 Se\n0.800083 0.782519 0.223404 Se\n0.334308 0.796367 0.037575 O\n0.665692 0.203633 0.962425 O\n0.455836 0.056528 0.220597 O\n0.544164 0.943472 0.779403 O\n0.135415 0.907869 0.346539 O\n0.864585 0.092131 0.653461 O\n0.056871 0.248297 0.292454 O\n0.943129 0.751703 0.707546 O\n0.230604 0.203487 0.969072 O\n0.769396 0.796513 0.030928 O\n0.829988 0.439851 0.070471 O\n0.170012 0.560149 0.929529 O\n0.416102 0.432905 0.161394 O\n0.583898 0.567095 0.838606 O\n0.393834 0.315041 0.688160 O\n0.606166 0.684959 0.311840 O\n0.260355 0.573924 0.482654 O\n0.739645 0.426076 0.517346 O\n0.026109 0.618342 0.231065 O\n0.973891 0.381658 0.768935 O\n",
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"formula_full": "Mg3 Fe2 H4 Se6 O20",
"formula_reduced": "Mg3Fe2H4(Se3O10)2",
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"energy": -214.07401183000005,
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"spacegroup": 2
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{
"id": "mp-1518229",
"created_at": "2022-09-04T14:48:03.403120Z",
"structure_string": "Ba1 Ca1 Eu1 Nb1 O6\n1.0\n0.000000 -4.276506 -4.276506\n4.276506 0.000000 -4.276506\n4.276506 -4.276506 0.000000\nBa Ca Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Nb\n0.734991 0.265009 0.265009 O\n0.265009 0.734991 0.734991 O\n0.734991 0.265009 0.734991 O\n0.265009 0.734991 0.265009 O\n0.734991 0.734991 0.265009 O\n0.265009 0.265009 0.734991 O\n",
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"density": 5.5018583738776305,
"density_atomic": 0.06392971189850592,
"volume": 156.42179047945476,
"volume_molar": 9.419940401985045,
"formula_full": "Ba1 Ca1 Eu1 Nb1 O6",
"formula_reduced": "BaCaEuNbO6",
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"energy": -84.94738051,
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"updated_at": "2021-11-28T01:38:21.133000Z",
"spacegroup": 216
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{
"id": "mp-631506",
"created_at": "2022-09-04T14:48:03.407685Z",
"structure_string": "Sr1 Zr1 Co1\n1.0\n0.000000 3.284413 3.284413\n3.284413 0.000000 3.284413\n3.284413 3.284413 0.000000\nSr Zr Co\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Co\n",
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"density_atomic": 0.04233679441323162,
"volume": 70.86034834660045,
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"formula_full": "Sr1 Zr1 Co1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:23.896000Z",
"spacegroup": 216
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{
"id": "mp-1523140",
"created_at": "2022-09-04T14:48:03.412455Z",
"structure_string": "Sr1 Nb1 V1 In1 O6\n1.0\n0.000000 -3.998737 -3.998737\n3.998737 0.000000 -3.998737\n3.998737 -3.998737 -0.000000\nSr Nb V In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 In\n0.747701 0.252299 0.252299 O\n0.252299 0.747701 0.747701 O\n0.747701 0.252299 0.747701 O\n0.252299 0.747701 0.252299 O\n0.747701 0.747701 0.252299 O\n0.252299 0.252299 0.747701 O\n",
"nsites": 10,
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"elements": [
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"V",
"In",
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],
"chemical_system": "In-Nb-O-Sr-V",
"density": 5.743149452670651,
"density_atomic": 0.07819905066432192,
"volume": 127.87879028002662,
"volume_molar": 7.701040752848402,
"formula_full": "Sr1 Nb1 V1 In1 O6",
"formula_reduced": "SrNbVInO6",
"formula_anonymous": "ABCDE6",
"energy": -79.22718761,
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{
"id": "mp-778473",
"created_at": "2022-09-04T14:48:03.413233Z",
"structure_string": "Gd12 Sb4 O28\n1.0\n7.554752 0.000000 0.000000\n0.000000 7.572805 0.000000\n0.000000 0.000000 10.729036\nGd Sb O\n12 4 28\ndirect\n0.772916 0.004585 0.250000 Gd\n0.965894 0.253420 0.520115 Gd\n0.965894 0.253420 0.979885 Gd\n0.465894 0.246580 0.020115 Gd\n0.465894 0.246580 0.479885 Gd\n0.272916 0.495415 0.750000 Gd\n0.727084 0.504585 0.250000 Gd\n0.534106 0.753420 0.520115 Gd\n0.534106 0.753420 0.979885 Gd\n0.034106 0.746580 0.020115 Gd\n0.034106 0.746580 0.479885 Gd\n0.227084 0.995415 0.750000 Gd\n0.752009 0.001580 0.750000 Sb\n0.252009 0.498420 0.250000 Sb\n0.747991 0.501580 0.750000 Sb\n0.247991 0.998420 0.250000 Sb\n0.052920 0.032560 0.124143 O\n0.052920 0.032560 0.375857 O\n0.570720 0.036133 0.618188 O\n0.570720 0.036133 0.881812 O\n0.337413 0.247753 0.250000 O\n0.731994 0.251420 0.116849 O\n0.731994 0.251420 0.383151 O\n0.231994 0.248580 0.616849 O\n0.231994 0.248580 0.883151 O\n0.837413 0.252247 0.750000 O\n0.070720 0.463867 0.118188 O\n0.070720 0.463867 0.381812 O\n0.552920 0.467440 0.624143 O\n0.552920 0.467440 0.875857 O\n0.447080 0.532560 0.124143 O\n0.447080 0.532560 0.375857 O\n0.929280 0.536133 0.618188 O\n0.929280 0.536133 0.881812 O\n0.162587 0.747753 0.250000 O\n0.768006 0.751420 0.116849 O\n0.768006 0.751420 0.383151 O\n0.268006 0.748580 0.616849 O\n0.268006 0.748580 0.883151 O\n0.662587 0.752247 0.750000 O\n0.429280 0.963867 0.118188 O\n0.429280 0.963867 0.381812 O\n0.947080 0.967440 0.624143 O\n0.947080 0.967440 0.875857 O\n",
"nsites": 44,
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"elements": [
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"density": 7.6343486300858014,
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"volume": 613.8152706289073,
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"formula_full": "Gd12 Sb4 O28",
"formula_reduced": "Gd3SbO7",
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"spacegroup": 62
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{
"id": "mp-1215422",
"created_at": "2022-09-04T14:48:03.421257Z",
"structure_string": "Zr2 S1 O3\n1.0\n3.859267 0.000000 0.000000\n0.000000 3.859267 0.000000\n0.000000 0.000000 5.524126\nZr S O\n2 1 3\ndirect\n0.500000 0.000000 0.781091 Zr\n0.000000 0.500000 0.218909 Zr\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"spacegroup": 115
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{
"id": "mp-1045682",
"created_at": "2022-09-04T14:48:03.449844Z",
"structure_string": "Sb4 O8\n1.0\n-3.191114 3.670880 3.773517\n3.191114 -3.670880 3.773517\n3.191114 3.670880 -3.773517\nSb O\n4 8\ndirect\n0.566094 0.816094 0.750000 Sb\n0.433906 0.183906 0.250000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.264068 0.255857 0.491790 O\n0.177427 0.248448 0.928979 O\n0.264068 0.772278 0.008210 O\n0.819468 0.248448 0.571021 O\n0.180532 0.751552 0.428979 O\n0.822573 0.751552 0.071021 O\n0.735932 0.227722 0.991790 O\n0.735932 0.744143 0.508210 O\n",
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"formula_full": "Sb4 O8",
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{
"id": "mp-1979194",
"created_at": "2022-09-04T14:48:03.274211Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n4.999063 -0.211491 -0.302801\n-2.262317 4.463100 -0.300825\n2.354628 3.666375 18.993119\nLi Mn Co O\n14 4 6 24\ndirect\n0.588345 0.920138 0.250001 Li\n0.079130 0.412233 0.749889 Li\n0.956958 0.284386 0.137326 Li\n0.449730 0.791998 0.637637 Li\n0.208118 0.548754 0.362536 Li\n0.716989 0.045244 0.862615 Li\n0.291601 0.942706 0.134773 Li\n0.803190 0.461301 0.636434 Li\n0.538236 0.195595 0.363528 Li\n0.057424 0.708586 0.865157 Li\n0.631651 0.640399 0.136727 Li\n0.114057 0.131329 0.635807 Li\n0.867576 0.883682 0.364207 Li\n0.361418 0.369707 0.863344 Li\n0.498420 0.500510 0.500036 Mn\n0.668537 0.331905 0.000004 Mn\n0.161965 0.836991 0.500034 Mn\n0.005159 0.995438 0.999955 Mn\n0.334188 0.666476 0.999955 Co\n0.833030 0.165838 0.500025 Co\n0.254234 0.249287 0.250036 Co\n0.750457 0.746040 0.750038 Co\n0.912094 0.582516 0.249964 Co\n0.416822 0.088558 0.750025 Co\n0.646008 0.971380 0.053075 O\n0.138353 0.478506 0.553199 O\n0.520240 0.860644 0.446837 O\n0.029070 0.354680 0.946850 O\n0.904892 0.260715 0.307463 O\n0.418026 0.755796 0.805880 O\n0.245904 0.582875 0.194066 O\n0.738753 0.095202 0.692504 O\n0.010362 0.675343 0.056040 O\n0.475456 0.139624 0.551864 O\n0.307186 0.309630 0.052790 O\n0.842098 0.841737 0.556847 O\n0.859199 0.523603 0.448198 O\n0.325232 0.990472 0.943890 O\n0.157032 0.156869 0.443206 O\n0.690836 0.693435 0.947124 O\n0.201827 0.889247 0.305901 O\n0.700597 0.378368 0.807693 O\n0.577088 0.551808 0.307671 O\n0.082227 0.051167 0.807300 O\n0.623516 0.300765 0.192401 O\n0.109280 0.797474 0.694070 O\n0.950207 0.918948 0.192653 O\n0.447283 0.422093 0.692427 O\n",
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"formula_full": "Li14 Mn4 Co6 O24",
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{
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"structure_string": "Nd4 Pd2 O8\n1.0\n0.000000 4.964430 4.964430\n4.964430 0.000000 4.964430\n4.964430 4.964430 0.000000\nNd Pd O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.125000 0.125000 Nd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.884308 0.884308 0.884308 O\n0.884308 0.884308 0.347076 O\n0.902924 0.365692 0.365692 O\n0.365692 0.365692 0.365692 O\n0.365692 0.902924 0.365692 O\n0.365692 0.365692 0.902924 O\n0.347076 0.884308 0.884308 O\n0.884308 0.347076 0.884308 O\n",
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"volume": 244.70236673890062,
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{
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"created_at": "2022-09-04T14:48:03.335905Z",
"structure_string": "Mg12 B2 W2\n1.0\n4.508611 0.000000 0.000000\n0.000000 5.927296 0.000000\n0.000000 0.000000 11.436559\nMg B W\n12 2 2\ndirect\n0.000000 0.741080 0.075395 Mg\n0.000000 0.258920 0.075395 Mg\n0.000000 0.000000 0.326381 Mg\n0.500000 0.262745 0.409330 Mg\n0.500000 0.737255 0.409330 Mg\n0.500000 0.000000 0.174132 Mg\n0.000000 0.241080 0.575395 Mg\n0.000000 0.758920 0.575395 Mg\n0.000000 0.500000 0.826381 Mg\n0.500000 0.762745 0.909330 Mg\n0.500000 0.237255 0.909330 Mg\n0.500000 0.500000 0.674132 Mg\n0.500000 0.500000 0.240632 B\n0.500000 0.000000 0.740632 B\n0.000000 0.500000 0.289405 W\n0.000000 0.000000 0.789405 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"B",
"W"
],
"chemical_system": "B-Mg-W",
"density": 3.699791225620558,
"density_atomic": 0.052351029398996454,
"volume": 305.62913821722697,
"volume_molar": 11.503385566885227,
"formula_full": "Mg12 B2 W2",
"formula_reduced": "Mg6BW",
"formula_anonymous": "ABC6",
"energy": -51.10457281,
"energy_per_atom": -3.194035800625,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -51.10457281,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0048773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.387000Z",
"spacegroup": 38
},
{
"id": "mp-1245117",
"created_at": "2022-09-04T14:48:03.338718Z",
"structure_string": "Zn50 S50\n1.0\n13.617112 -0.384071 -0.423427\n-0.357873 13.717206 -0.040054\n-0.497052 -0.052426 12.781043\nZn S\n50 50\ndirect\n0.556422 0.940808 0.338897 Zn\n0.390006 0.456581 0.063137 Zn\n0.782690 0.125693 0.921448 Zn\n0.628625 0.355932 0.928416 Zn\n0.008030 0.304601 0.370748 Zn\n0.638749 0.209543 0.624915 Zn\n0.913899 0.812398 0.411112 Zn\n0.800881 0.952952 0.184946 Zn\n0.385281 0.263408 0.621198 Zn\n0.741829 0.869770 0.890865 Zn\n0.613244 0.455788 0.610771 Zn\n0.704388 0.182928 0.167426 Zn\n0.869253 0.431193 0.072734 Zn\n0.994100 0.991057 0.834110 Zn\n0.317416 0.604342 0.849550 Zn\n0.608899 0.485817 0.247633 Zn\n0.141689 0.899564 0.636021 Zn\n0.171663 0.800202 0.964942 Zn\n0.907576 0.153972 0.360636 Zn\n0.400530 0.044173 0.591465 Zn\n0.969852 0.262192 0.863697 Zn\n0.535089 0.052500 0.859862 Zn\n0.709305 0.347465 0.264151 Zn\n0.794564 0.964037 0.659199 Zn\n0.271925 0.010413 0.887228 Zn\n0.191815 0.747663 0.749186 Zn\n0.890984 0.671498 0.539606 Zn\n0.336031 0.688437 0.141149 Zn\n0.780553 0.041670 0.491542 Zn\n0.360355 0.264789 0.904771 Zn\n0.293175 0.881906 0.338608 Zn\n0.900320 0.423748 0.607933 Zn\n0.168238 0.683860 0.434458 Zn\n0.342369 0.095133 0.355256 Zn\n0.120891 0.316882 0.124212 Zn\n0.405823 0.063144 0.144291 Zn\n0.587591 0.201983 0.308470 Zn\n0.787267 0.477485 0.804747 Zn\n0.203459 0.123998 0.656787 Zn\n0.301628 0.314540 0.342943 Zn\n0.400642 0.576851 0.359598 Zn\n0.482215 0.654388 0.794348 Zn\n0.122902 0.374226 0.689081 Zn\n0.890256 0.563462 0.311455 Zn\n0.961793 0.050711 0.507799 Zn\n0.347592 0.788959 0.871220 Zn\n0.927214 0.750969 0.091001 Zn\n0.024686 0.611606 0.830101 Zn\n0.165682 0.444813 0.952759 Zn\n0.992178 0.786896 0.668408 Zn\n0.657018 0.201004 0.988518 S\n0.128545 0.959490 0.947404 S\n0.354711 0.444026 0.463710 S\n0.008265 0.377459 0.998120 S\n0.969578 0.289433 0.691339 S\n0.945776 0.117457 0.938937 S\n0.259449 0.320517 0.032106 S\n0.744763 0.490979 0.971709 S\n0.775029 0.907571 0.361231 S\n0.892069 0.572362 0.709686 S\n0.588384 0.617782 0.650604 S\n0.389564 0.744739 0.585787 S\n0.419578 0.227507 0.268797 S\n0.582652 0.783427 0.887451 S\n0.031199 0.575089 0.451467 S\n0.689449 0.180027 0.465934 S\n0.483752 0.875924 0.808392 S\n0.270937 0.571290 0.021297 S\n0.261343 0.656501 0.595637 S\n0.694301 0.015357 0.811714 S\n0.877992 0.406327 0.247639 S\n0.677553 0.349662 0.739285 S\n0.052456 0.040881 0.665003 S\n0.150045 0.363059 0.288353 S\n0.294920 0.705619 0.316666 S\n0.291157 0.975301 0.708513 S\n0.500661 0.676010 0.523265 S\n0.765937 0.579635 0.435541 S\n0.468806 0.402320 0.918773 S\n0.751424 0.438285 0.497960 S\n0.157898 0.517986 0.786868 S\n0.881236 0.861627 0.778199 S\n0.479261 0.369780 0.519762 S\n0.853922 0.111107 0.188318 S\n0.156825 0.861207 0.454656 S\n0.045087 0.432909 0.513734 S\n0.570708 0.042383 0.201471 S\n0.788608 0.831984 0.062599 S\n0.259467 0.273558 0.737974 S\n0.427681 0.962522 0.442185 S\n0.467229 0.566511 0.198702 S\n0.333916 0.827492 0.046233 S\n0.263071 0.003805 0.218583 S\n0.403323 0.104480 0.958563 S\n0.649601 0.813248 0.370818 S\n0.042999 0.683905 0.991153 S\n0.276109 0.170412 0.498478 S\n0.033951 0.940999 0.393975 S\n0.498618 0.151034 0.698206 S\n0.953500 0.713219 0.266946 S\n",
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"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.396601229263393,
"density_atomic": 0.04196977802343584,
"volume": 2382.666878632529,
"volume_molar": 14.348755327314926,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.87580821,
"energy_per_atom": -3.3487580821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -309.72580821,
"band_gap": 0.3386999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.598000Z",
"spacegroup": 1
}
]
}