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{
"id": "mp-1246234",
"created_at": "2022-09-04T14:40:19.593125Z",
"structure_string": "Mg6 V4 N8\n1.0\n6.276987 0.309602 -0.000703\n-4.467458 5.708872 0.000000\n-0.099369 -0.077761 5.553206\nMg V N\n6 4 8\ndirect\n0.222581 0.991357 0.969645 Mg\n0.777419 0.768776 0.530355 Mg\n0.777419 0.008643 0.030355 Mg\n0.222581 0.231224 0.469645 Mg\n0.000000 0.598103 0.750000 Mg\n0.000000 0.401897 0.250000 Mg\n0.614028 0.179562 0.600577 V\n0.385972 0.565535 0.899423 V\n0.385972 0.820438 0.399423 V\n0.614028 0.434465 0.100578 V\n0.223162 0.947110 0.577486 N\n0.776838 0.723948 0.922514 N\n0.776838 0.052890 0.422514 N\n0.223162 0.276052 0.077486 N\n0.718169 0.266750 0.931621 N\n0.281831 0.548582 0.568379 N\n0.281831 0.733250 0.068379 N\n0.718169 0.451418 0.431621 N\n",
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{
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"created_at": "2022-09-04T14:40:19.591002Z",
"structure_string": "Nd4 Mn8 O20\n1.0\n5.829235 0.000000 0.000000\n0.000000 7.598667 0.000000\n0.000000 0.000000 8.731707\nNd Mn O\n4 8 20\ndirect\n0.000000 0.358762 0.671904 Nd\n0.000000 0.641238 0.328096 Nd\n0.000000 0.858762 0.828096 Nd\n0.000000 0.141238 0.171904 Nd\n0.500000 0.090110 0.850454 Mn\n0.500000 0.909890 0.149546 Mn\n0.500000 0.590110 0.649546 Mn\n0.500000 0.409890 0.350454 Mn\n0.256591 0.500000 0.000000 Mn\n0.743409 0.000000 0.500000 Mn\n0.743409 0.500000 0.000000 Mn\n0.256591 0.000000 0.500000 Mn\n0.246878 0.900548 0.293191 O\n0.246878 0.099452 0.706809 O\n0.753122 0.400548 0.206809 O\n0.753122 0.599452 0.793191 O\n0.753122 0.099452 0.706809 O\n0.753122 0.900548 0.293191 O\n0.246878 0.599452 0.793191 O\n0.246878 0.400548 0.206809 O\n0.500000 0.348064 0.935454 O\n0.500000 0.651936 0.064546 O\n0.500000 0.848064 0.564546 O\n0.500000 0.151936 0.435454 O\n0.276357 0.000000 0.000000 O\n0.723643 0.500000 0.500000 O\n0.723643 0.000000 0.000000 O\n0.276357 0.500000 0.500000 O\n0.000000 0.158138 0.447174 O\n0.000000 0.841862 0.552826 O\n0.000000 0.658138 0.052826 O\n0.000000 0.341862 0.947174 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Mn-Nd-O",
"density": 5.737953821449756,
"density_atomic": 0.08273739590532528,
"volume": 386.7658590151538,
"volume_molar": 7.27862013797366,
"formula_full": "Nd4 Mn8 O20",
"formula_reduced": "NdMn2O5",
"formula_anonymous": "AB2C5",
"energy": -274.84705013,
"energy_per_atom": -8.5889703165625,
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"updated_at": "2021-11-28T01:34:47.182000Z",
"spacegroup": 55
},
{
"id": "mp-1028365",
"created_at": "2022-09-04T14:40:19.589309Z",
"structure_string": "Mg14 Ti1 Ni1\n1.0\n6.263303 -0.000000 -0.000000\n-3.131651 5.424179 0.000000\n0.000000 -0.000000 9.975717\nMg Ti Ni\n14 1 1\ndirect\n0.163803 0.831901 0.125000 Mg\n0.173632 0.836815 0.625000 Mg\n0.668099 0.336197 0.125000 Mg\n0.663185 0.326368 0.625000 Mg\n0.668099 0.831901 0.125000 Mg\n0.663185 0.836815 0.625000 Mg\n0.324890 0.175110 0.367617 Mg\n0.324890 0.175110 0.882383 Mg\n0.324890 0.649782 0.367617 Mg\n0.324890 0.649782 0.882383 Mg\n0.850218 0.175110 0.367617 Mg\n0.850218 0.175110 0.882383 Mg\n0.833333 0.666667 0.379829 Mg\n0.833333 0.666667 0.870171 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ti",
"Ni"
],
"chemical_system": "Mg-Ni-Ti",
"density": 2.189325093033466,
"density_atomic": 0.047210481235668414,
"volume": 338.90779295661355,
"volume_molar": 12.755940211535396,
"formula_full": "Mg14 Ti1 Ni1",
"formula_reduced": "Mg14TiNi",
"formula_anonymous": "ABC14",
"energy": -34.9374038,
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"updated_at": "2021-11-28T01:34:56.341000Z",
"spacegroup": 187
},
{
"id": "mp-755631",
"created_at": "2022-09-04T14:40:19.585740Z",
"structure_string": "Mn4 Cr4 O16\n1.0\n4.730461 5.114849 0.000000\n-4.730461 5.114849 0.000000\n0.000000 1.684191 6.753915\nMn Cr O\n4 4 16\ndirect\n0.792458 0.792458 0.867960 Mn\n0.815032 0.184968 0.500000 Mn\n0.184968 0.815032 0.500000 Mn\n0.207542 0.207542 0.132040 Mn\n0.726101 0.726101 0.410839 Cr\n0.745118 0.254882 0.000000 Cr\n0.254882 0.745118 0.000000 Cr\n0.273899 0.273899 0.589161 Cr\n0.856127 0.856127 0.536991 O\n0.789460 0.789460 0.169758 O\n0.780381 0.483266 0.896032 O\n0.483266 0.780381 0.896032 O\n0.492907 0.783838 0.475987 O\n0.783838 0.492907 0.475987 O\n0.112391 0.798540 0.818885 O\n0.798540 0.112391 0.818885 O\n0.887609 0.201460 0.181115 O\n0.201460 0.887609 0.181115 O\n0.507093 0.216162 0.524013 O\n0.216162 0.507093 0.524013 O\n0.516734 0.219619 0.103968 O\n0.219619 0.516734 0.103968 O\n0.210540 0.210540 0.830242 O\n0.143873 0.143873 0.463009 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 3.473841070306603,
"density_atomic": 0.07343267891105275,
"volume": 326.82996665654304,
"volume_molar": 8.200900265799202,
"formula_full": "Mn4 Cr4 O16",
"formula_reduced": "MnCrO4",
"formula_anonymous": "ABC4",
"energy": -198.96685787,
"energy_per_atom": -8.290285744583334,
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"updated_at": "2021-11-28T01:34:49.646000Z",
"spacegroup": 12
},
{
"id": "mp-1397370",
"created_at": "2022-09-04T14:40:19.585013Z",
"structure_string": "Mg4 Cr4 O8\n1.0\n2.967519 0.000000 0.000000\n0.000000 7.609308 0.000000\n0.000000 1.200693 7.746265\nMg Cr O\n4 4 8\ndirect\n0.250000 0.460597 0.168556 Mg\n0.750000 0.539403 0.831444 Mg\n0.750000 0.814671 0.065167 Mg\n0.250000 0.185329 0.934833 Mg\n0.750000 0.311062 0.561253 Cr\n0.750000 0.099106 0.280664 Cr\n0.250000 0.900894 0.719336 Cr\n0.250000 0.688938 0.438747 Cr\n0.750000 0.754520 0.609687 O\n0.750000 0.027125 0.836850 O\n0.250000 0.972875 0.163150 O\n0.250000 0.245480 0.390313 O\n0.250000 0.390193 0.715953 O\n0.750000 0.331181 0.043682 O\n0.750000 0.609807 0.284047 O\n0.250000 0.668819 0.956318 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 4.11250200523695,
"density_atomic": 0.09147216556941527,
"volume": 174.9165978568433,
"volume_molar": 6.5835773347139055,
"formula_full": "Mg4 Cr4 O8",
"formula_reduced": "MgCrO2",
"formula_anonymous": "ABC2",
"energy": -123.43441503,
"energy_per_atom": -7.714650939375,
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"spacegroup": 11
},
{
"id": "mp-862719",
"created_at": "2022-09-04T14:40:19.582896Z",
"structure_string": "Li1 Y2 Os1\n1.0\n0.000000 3.479420 3.479420\n3.479420 0.000000 3.479420\n3.479420 3.479420 0.000000\nLi Y Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Li-Os-Y",
"density": 7.391111723867082,
"density_atomic": 0.04747985993956056,
"volume": 84.2462468316418,
"volume_molar": 12.683568923046273,
"formula_full": "Li1 Y2 Os1",
"formula_reduced": "LiY2Os",
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"energy": -26.92307126,
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"updated_at": "2021-11-28T01:34:52.445000Z",
"spacegroup": 225
},
{
"id": "mp-997040",
"created_at": "2022-09-04T14:40:19.582602Z",
"structure_string": "Au2 Br2 O4\n1.0\n10.715423 2.422294 0.000000\n-10.715423 2.422294 0.000000\n0.000000 0.302029 3.607906\nAu Br O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.345420 0.654580 0.250000 Br\n0.654580 0.345420 0.750000 Br\n0.903200 0.841280 0.264270 O\n0.841280 0.903200 0.764270 O\n0.096800 0.158720 0.735730 O\n0.158720 0.096800 0.235730 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Au-Br-O",
"density": 5.476871494795151,
"density_atomic": 0.04271383877821312,
"volume": 187.29292961794218,
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"formula_full": "Au2 Br2 O4",
"formula_reduced": "AuBrO2",
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"energy": -31.6177607,
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{
"id": "mp-1221057",
"created_at": "2022-09-04T14:40:19.581874Z",
"structure_string": "Na2 Eu2 Ti2 Nb2 O12 F2\n1.0\n-3.607038 3.778396 5.179973\n3.607038 -3.778396 5.179973\n3.607038 3.778396 -5.179973\nNa Eu Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.424104 0.174104 0.250000 O\n0.816787 0.566787 0.250000 O\n0.436172 0.580868 0.264453 O\n0.816415 0.171719 0.235547 O\n0.436172 0.171719 0.855304 O\n0.816415 0.580868 0.644696 O\n0.575896 0.825896 0.750000 O\n0.183213 0.433213 0.750000 O\n0.563828 0.419132 0.735547 O\n0.183585 0.828281 0.764453 O\n0.563828 0.828281 0.144696 O\n0.183585 0.419132 0.355304 O\n0.123243 0.873243 0.250000 F\n0.876757 0.126757 0.750000 F\n",
"nsites": 22,
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"formula_full": "Na2 Eu2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaEuTiNbO6F",
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"spacegroup": 74
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{
"id": "mp-1104676",
"created_at": "2022-09-04T14:40:19.573875Z",
"structure_string": "Os1 Se2 Br12\n1.0\n5.974668 7.244405 0.000000\n-5.974668 7.244405 0.000000\n0.000000 2.791184 6.436171\nOs Se Br\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Os\n0.277498 0.277498 0.731316 Se\n0.722502 0.722502 0.268684 Se\n0.961053 0.251744 0.753506 Br\n0.251744 0.961053 0.753506 Br\n0.038947 0.748256 0.246494 Br\n0.748256 0.038947 0.246494 Br\n0.213635 0.522237 0.796333 Br\n0.522237 0.213635 0.796333 Br\n0.786365 0.477763 0.203667 Br\n0.477763 0.786365 0.203667 Br\n0.125657 0.125657 0.161829 Br\n0.874343 0.874343 0.838171 Br\n0.650012 0.650012 0.644285 Br\n0.349988 0.349988 0.355715 Br\n",
"nsites": 15,
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"elements": [
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"Se",
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],
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"density": 3.8953810890631186,
"density_atomic": 0.026922611863545654,
"volume": 557.1524811940935,
"volume_molar": 22.368337776893895,
"formula_full": "Os1 Se2 Br12",
"formula_reduced": "Os(SeBr6)2",
"formula_anonymous": "AB2C12",
"energy": -46.55459482,
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},
{
"id": "mp-1184592",
"created_at": "2022-09-04T14:40:19.572061Z",
"structure_string": "Hf2 Re1 Pd1\n1.0\n0.000000 3.297275 3.297275\n3.297275 0.000000 3.297275\n3.297275 3.297275 0.000000\nHf Re Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Pd\n",
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"density": 15.045419058194609,
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"volume": 71.69609548690534,
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"formula_full": "Hf2 Re1 Pd1",
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"energy": -39.77679776,
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{
"id": "mp-680614",
"created_at": "2022-09-04T14:40:19.565006Z",
"structure_string": "Li4 Yb32 Ge52\n1.0\n15.337417 0.000000 0.000000\n0.000000 11.570508 0.000000\n0.000000 2.910399 12.064936\nLi Yb Ge\n4 32 52\ndirect\n0.869277 0.106497 0.581660 Li\n0.630723 0.106497 0.081660 Li\n0.130723 0.893503 0.418340 Li\n0.369277 0.893503 0.918340 Li\n0.189125 0.130640 0.394798 Yb\n0.813755 0.693904 0.021059 Yb\n0.967603 0.152140 0.061586 Yb\n0.421335 0.629621 0.955081 Yb\n0.578665 0.370379 0.044919 Yb\n0.310875 0.130640 0.894798 Yb\n0.810875 0.869360 0.605202 Yb\n0.380145 0.082694 0.176474 Yb\n0.895174 0.100703 0.824493 Yb\n0.078665 0.629621 0.455081 Yb\n0.921335 0.370379 0.544919 Yb\n0.619855 0.917306 0.823526 Yb\n0.604826 0.100703 0.324493 Yb\n0.384186 0.577296 0.288870 Yb\n0.467603 0.847860 0.438414 Yb\n0.115814 0.577296 0.788870 Yb\n0.884186 0.422704 0.211130 Yb\n0.169887 0.633016 0.109704 Yb\n0.532397 0.152140 0.561586 Yb\n0.186245 0.306096 0.978941 Yb\n0.615814 0.422704 0.711130 Yb\n0.686245 0.693904 0.521059 Yb\n0.104826 0.899297 0.175507 Yb\n0.669887 0.366984 0.390296 Yb\n0.313755 0.306096 0.478941 Yb\n0.330113 0.633016 0.609704 Yb\n0.032397 0.847860 0.938414 Yb\n0.880145 0.917306 0.323526 Yb\n0.395174 0.899297 0.675507 Yb\n0.689125 0.869360 0.105202 Yb\n0.830113 0.366984 0.890296 Yb\n0.119855 0.082694 0.676474 Yb\n0.255506 0.762664 0.345781 Ge\n0.436048 0.465199 0.801365 Ge\n0.787440 0.102909 0.018366 Ge\n0.114939 0.330972 0.495262 Ge\n0.514807 0.108419 0.945926 Ge\n0.300394 0.472220 0.078451 Ge\n0.699606 0.527780 0.921549 Ge\n0.014807 0.891581 0.554074 Ge\n0.063952 0.465199 0.301365 Ge\n0.083905 0.311674 0.190482 Ge\n0.496314 0.395148 0.497207 Ge\n0.416095 0.311674 0.690482 Ge\n0.475975 0.327400 0.294589 Ge\n0.975975 0.672600 0.205411 Ge\n0.503686 0.604852 0.502793 Ge\n0.888607 0.914788 0.078564 Ge\n0.583905 0.688326 0.309518 Ge\n0.111393 0.085212 0.921436 Ge\n0.916095 0.688326 0.809518 Ge\n0.955281 0.911968 0.730941 Ge\n0.544719 0.911968 0.230941 Ge\n0.996314 0.604852 0.002793 Ge\n0.385061 0.330972 0.995262 Ge\n0.244494 0.762664 0.845781 Ge\n0.287440 0.897091 0.481634 Ge\n0.820601 0.176572 0.356071 Ge\n0.524025 0.672600 0.705411 Ge\n0.885061 0.669028 0.504738 Ge\n0.611393 0.914788 0.578564 Ge\n0.485193 0.891581 0.054074 Ge\n0.755506 0.237336 0.154219 Ge\n0.614939 0.669028 0.004738 Ge\n0.679399 0.176572 0.856071 Ge\n0.563952 0.534801 0.198635 Ge\n0.199606 0.472220 0.578451 Ge\n0.320601 0.823428 0.143929 Ge\n0.212560 0.897091 0.981634 Ge\n0.712560 0.102909 0.518366 Ge\n0.743398 0.699748 0.780871 Ge\n0.800394 0.527780 0.421549 Ge\n0.756602 0.699748 0.280871 Ge\n0.044719 0.088032 0.269059 Ge\n0.388607 0.085212 0.421436 Ge\n0.256602 0.300252 0.219129 Ge\n0.744494 0.237336 0.654219 Ge\n0.455281 0.088032 0.769059 Ge\n0.243398 0.300252 0.719129 Ge\n0.179399 0.823428 0.643929 Ge\n0.024025 0.327400 0.794589 Ge\n0.003686 0.395148 0.997207 Ge\n0.985193 0.108419 0.445926 Ge\n0.936048 0.534801 0.698635 Ge\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Ge"
],
"chemical_system": "Ge-Li-Yb",
"density": 7.245599878430901,
"density_atomic": 0.04110105760493139,
"volume": 2141.064126521201,
"volume_molar": 14.652033575110366,
"formula_full": "Li4 Yb32 Ge52",
"formula_reduced": "LiYb8Ge13",
"formula_anonymous": "AB8C13",
"energy": -319.18925061,
"energy_per_atom": -3.627150575113636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.18925061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.518000Z",
"spacegroup": 14
},
{
"id": "mp-1120771",
"created_at": "2022-09-04T14:40:19.563460Z",
"structure_string": "Na2 Fe4 O7\n1.0\n5.244796 0.000041 -0.000130\n-2.622362 4.542062 0.000259\n-0.000151 0.000262 6.722093\nNa Fe O\n2 4 7\ndirect\n0.333337 0.666640 0.999979 Na\n0.666664 0.333305 0.999979 Na\n0.000000 0.999986 0.272780 Fe\n0.000001 0.999992 0.727233 Fe\n0.333333 0.666650 0.499997 Fe\n0.666664 0.333317 0.499996 Fe\n0.000001 0.640043 0.325694 O\n0.000000 0.359935 0.674316 O\n0.000000 0.999985 0.000009 O\n0.359946 0.359898 0.325672 O\n0.640053 0.640074 0.674336 O\n0.359947 0.000022 0.674336 O\n0.640055 0.999953 0.325672 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.9544928379702236,
"density_atomic": 0.08118115347137585,
"volume": 160.13568967806978,
"volume_molar": 7.418151261084733,
"formula_full": "Na2 Fe4 O7",
"formula_reduced": "Na2Fe4O7",
"formula_anonymous": "A2B4C7",
"energy": -92.4418677,
"energy_per_atom": -7.110912900000001,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.6088677,
"band_gap": 1.4148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.010000Z",
"spacegroup": 162
}
]
}