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{
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"results": [
{
"id": "mp-1185840",
"created_at": "2022-09-04T14:41:25.844977Z",
"structure_string": "Mg2 Ag4\n1.0\n1.542129 5.297567 0.000000\n-1.542129 5.297567 0.000000\n0.000000 2.273542 6.737747\nMg Ag\n2 4\ndirect\n0.478294 0.478294 0.780381 Mg\n0.521706 0.521706 0.219619 Mg\n0.853027 0.853027 0.543475 Ag\n0.146973 0.146973 0.456525 Ag\n0.820052 0.820052 0.117694 Ag\n0.179948 0.179948 0.882306 Ag\n",
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"density": 7.241414159362177,
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{
"id": "mp-1187475",
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"structure_string": "Ti3 Be1\n1.0\n-1.925215 1.925215 4.012994\n1.925215 -1.925215 4.012994\n1.925215 1.925215 -4.012994\nTi Be\n3 1\ndirect\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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"updated_at": "2021-11-28T01:35:22.445000Z",
"spacegroup": 139
},
{
"id": "mp-568208",
"created_at": "2022-09-04T14:41:28.844609Z",
"structure_string": "Ir4 Cl12\n1.0\n0.000000 5.061788 10.580999\n3.621133 0.000000 10.580999\n3.621133 5.061788 0.000000\nIr Cl\n4 12\ndirect\n0.416339 0.416339 0.583661 Ir\n0.833661 0.833661 0.666339 Ir\n0.666339 0.666339 0.833661 Ir\n0.583661 0.583661 0.416339 Ir\n0.717766 0.282234 0.282234 Cl\n0.879385 0.444487 0.088355 Cl\n0.370615 0.805513 0.161645 Cl\n0.444487 0.879385 0.587772 Cl\n0.161645 0.662228 0.370615 Cl\n0.282234 0.717766 0.717766 Cl\n0.532234 0.967766 0.967766 Cl\n0.967766 0.532234 0.532234 Cl\n0.088355 0.587772 0.879385 Cl\n0.805513 0.370615 0.662228 Cl\n0.662228 0.161645 0.805513 Cl\n0.587772 0.088355 0.444487 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ir",
"Cl"
],
"chemical_system": "Cl-Ir",
"density": 5.112800972923183,
"density_atomic": 0.041249138775318474,
"volume": 387.8868862487291,
"volume_molar": 14.59943392467472,
"formula_full": "Ir4 Cl12",
"formula_reduced": "IrCl3",
"formula_anonymous": "AB3",
"energy": -72.84254444999999,
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"updated_at": "2021-11-28T01:35:23.754000Z",
"spacegroup": 70
},
{
"id": "mp-759957",
"created_at": "2022-09-04T14:41:28.845340Z",
"structure_string": "V4 F14\n1.0\n-3.475158 3.731050 5.428232\n3.475158 -3.731050 5.428232\n3.475158 3.731050 -5.428232\nV F\n4 14\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.051524 0.794027 0.742503 F\n0.564398 0.817638 0.624916 F\n0.192722 0.817638 0.253240 F\n0.551524 0.809021 0.257497 F\n0.250000 0.408413 0.158413 F\n0.064398 0.439482 0.746760 F\n0.692722 0.439482 0.375084 F\n0.307278 0.560518 0.624916 F\n0.935602 0.560518 0.253240 F\n0.750000 0.591587 0.841587 F\n0.448476 0.190979 0.742503 F\n0.807278 0.182362 0.746760 F\n0.435602 0.182362 0.375084 F\n0.948476 0.205973 0.257497 F\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "F-V",
"density": 2.7706776059209575,
"density_atomic": 0.06393644559332097,
"volume": 281.5295694492023,
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"formula_full": "V4 F14",
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"energy": -118.90979483,
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"updated_at": "2021-11-28T01:35:25.260000Z",
"spacegroup": 74
},
{
"id": "mp-23713",
"created_at": "2022-09-04T14:41:25.847117Z",
"structure_string": "Ca4 H8\n1.0\n3.571681 0.000000 0.000000\n0.000000 5.901373 0.000000\n0.000000 0.000000 6.770971\nCa H\n4 8\ndirect\n0.250000 0.739349 0.610301 Ca\n0.750000 0.260651 0.389699 Ca\n0.250000 0.239349 0.889699 Ca\n0.750000 0.760651 0.110301 Ca\n0.250000 0.474145 0.177073 H\n0.750000 0.525855 0.822927 H\n0.250000 0.974145 0.322927 H\n0.750000 0.025855 0.677073 H\n0.750000 0.644407 0.427543 H\n0.250000 0.355593 0.572457 H\n0.750000 0.144407 0.072457 H\n0.250000 0.855593 0.927543 H\n",
"nsites": 12,
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"elements": [
"Ca",
"H"
],
"chemical_system": "Ca-H",
"density": 1.9590763635723571,
"density_atomic": 0.08408229622761372,
"volume": 142.7173202729333,
"volume_molar": 7.1621982631133845,
"formula_full": "Ca4 H8",
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"formula_anonymous": "AB2",
"energy": -43.2523678,
"energy_per_atom": -3.6043639833333336,
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"energy_uncorrected": -41.8203678,
"band_gap": 3.0275,
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"is_magnetic": false,
"total_magnetization": 2.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.993000Z",
"spacegroup": 62
},
{
"id": "mp-754556",
"created_at": "2022-09-04T14:41:25.796573Z",
"structure_string": "Nb6 N10\n1.0\n1.959983 -5.207595 0.000000\n1.959983 5.207595 0.000000\n0.000000 0.000000 10.401358\nNb N\n6 10\ndirect\n0.869815 0.130185 0.940834 Nb\n0.869815 0.130185 0.559166 Nb\n0.795460 0.204540 0.250000 Nb\n0.204540 0.795460 0.750000 Nb\n0.130185 0.869815 0.059166 Nb\n0.130185 0.869815 0.440834 Nb\n0.690110 0.309890 0.425936 N\n0.952528 0.047472 0.120424 N\n0.952528 0.047472 0.379576 N\n0.690110 0.309890 0.074064 N\n0.765564 0.234436 0.750000 N\n0.047472 0.952528 0.879576 N\n0.309890 0.690110 0.574064 N\n0.309890 0.690110 0.925936 N\n0.234436 0.765564 0.250000 N\n0.047472 0.952528 0.620424 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"N"
],
"chemical_system": "N-Nb",
"density": 5.4549032351333775,
"density_atomic": 0.07535471588230536,
"volume": 212.32911321688215,
"volume_molar": 7.991723795237755,
"formula_full": "Nb6 N10",
"formula_reduced": "Nb3N5",
"formula_anonymous": "A3B5",
"energy": -159.56153406,
"energy_per_atom": -9.97259587875,
"energy_above_hull": null,
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"band_gap": 0.6958000000000002,
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"updated_at": "2021-11-28T01:35:22.237000Z",
"spacegroup": 63
},
{
"id": "mp-1185948",
"created_at": "2022-09-04T14:41:29.269999Z",
"structure_string": "Mg2 Pt4\n1.0\n2.459462 -4.259914 0.000000\n2.459462 4.259914 0.000000\n0.000000 0.000000 4.537281\nMg Pt\n2 4\ndirect\n0.333333 0.666667 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.500000 Pt\n0.000000 0.333398 0.000000 Pt\n0.333398 0.000000 0.000000 Pt\n0.666602 0.666602 0.000000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 14.47800482613616,
"density_atomic": 0.06310803093355788,
"volume": 95.07506273356854,
"volume_molar": 9.54259017578967,
"formula_full": "Mg2 Pt4",
"formula_reduced": "MgPt2",
"formula_anonymous": "AB2",
"energy": -30.983598279999995,
"energy_per_atom": -5.163933046666666,
"energy_above_hull": null,
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"energy_uncorrected": -30.983598279999995,
"band_gap": 0.0,
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"total_magnetization": 0.0001575,
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"updated_at": "2021-11-28T01:35:21.145000Z",
"spacegroup": 189
},
{
"id": "mp-2818",
"created_at": "2022-09-04T14:41:27.282693Z",
"structure_string": "Yb1 Au1\n1.0\n3.579988 0.000000 0.000000\n0.000000 3.579988 0.000000\n0.000000 0.000000 3.579988\nYb Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
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"elements": [
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],
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"density": 13.391024950590904,
"density_atomic": 0.04358984080685273,
"volume": 45.88225061114657,
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"formula_full": "Yb1 Au1",
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"formula_anonymous": "AB",
"energy": -6.71021751,
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"updated_at": "2021-11-28T01:35:18.901000Z",
"spacegroup": 221
},
{
"id": "mp-1227725",
"created_at": "2022-09-04T14:41:25.040895Z",
"structure_string": "Ba1 Sr1\n1.0\n2.507813 -3.461988 0.000000\n2.507813 3.461988 0.000000\n0.000000 0.000000 6.797711\nBa Sr\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n",
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],
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"volume": 118.03570548576933,
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"updated_at": "2021-11-28T01:35:23.559000Z",
"spacegroup": 65
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{
"id": "mp-1208529",
"created_at": "2022-09-04T14:41:25.112453Z",
"structure_string": "Tb8 Co2\n1.0\n0.000000 5.287530 5.287530\n5.287530 0.000000 5.287530\n5.287530 5.287530 0.000000\nTb Co\n8 2\ndirect\n0.385131 0.385131 0.385131 Tb\n0.385131 0.385131 0.844606 Tb\n0.385131 0.844606 0.385131 Tb\n0.864869 0.864869 0.405394 Tb\n0.864869 0.864869 0.864869 Tb\n0.844606 0.385131 0.385131 Tb\n0.864869 0.405394 0.864869 Tb\n0.405394 0.864869 0.864869 Tb\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.802737072988836,
"density_atomic": 0.033822949016128125,
"volume": 295.6572472504276,
"volume_molar": 17.804895596561977,
"formula_full": "Tb8 Co2",
"formula_reduced": "Tb4Co",
"formula_anonymous": "AB4",
"energy": -48.30753915,
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"updated_at": "2021-11-28T01:35:21.961000Z",
"spacegroup": 227
},
{
"id": "mp-680580",
"created_at": "2022-09-04T14:41:31.293773Z",
"structure_string": "Zn96 As64\n1.0\n11.917861 0.000000 0.000000\n0.000000 11.917861 0.000000\n0.000000 0.000000 23.871693\nZn As\n96 64\ndirect\n0.137309 0.891332 0.070878 Zn\n0.638394 0.861641 0.554617 Zn\n0.395340 0.626458 0.937475 Zn\n0.361641 0.361606 0.945383 Zn\n0.859654 0.140108 0.195640 Zn\n0.886546 0.632602 0.320162 Zn\n0.140346 0.640108 0.195640 Zn\n0.362691 0.891332 0.929122 Zn\n0.873542 0.395340 0.437475 Zn\n0.126458 0.604660 0.562525 Zn\n0.373542 0.604660 0.437475 Zn\n0.637309 0.108668 0.070878 Zn\n0.138394 0.138359 0.554617 Zn\n0.637309 0.391332 0.929122 Zn\n0.104660 0.873542 0.937475 Zn\n0.870088 0.896318 0.312036 Zn\n0.104660 0.626458 0.062525 Zn\n0.895340 0.373542 0.937475 Zn\n0.626458 0.395340 0.562525 Zn\n0.608668 0.362691 0.429122 Zn\n0.359892 0.640346 0.304360 Zn\n0.867398 0.886546 0.820162 Zn\n0.129912 0.396318 0.312036 Zn\n0.359654 0.640108 0.804360 Zn\n0.638394 0.638359 0.445383 Zn\n0.138394 0.361641 0.445383 Zn\n0.396318 0.370088 0.812036 Zn\n0.886546 0.867398 0.679838 Zn\n0.895340 0.126458 0.062525 Zn\n0.113454 0.367398 0.679838 Zn\n0.862691 0.391332 0.070878 Zn\n0.638359 0.861606 0.945383 Zn\n0.359654 0.859892 0.195640 Zn\n0.640108 0.359654 0.695640 Zn\n0.362691 0.608668 0.070878 Zn\n0.359892 0.859654 0.695640 Zn\n0.108668 0.862691 0.570878 Zn\n0.140346 0.859892 0.804360 Zn\n0.870088 0.603682 0.687964 Zn\n0.138359 0.138394 0.945383 Zn\n0.896318 0.629912 0.812036 Zn\n0.132602 0.113454 0.179838 Zn\n0.603682 0.870088 0.812036 Zn\n0.140108 0.859654 0.304360 Zn\n0.395340 0.873542 0.062525 Zn\n0.891332 0.137309 0.429122 Zn\n0.859892 0.359654 0.304360 Zn\n0.861606 0.861641 0.445383 Zn\n0.859654 0.359892 0.804360 Zn\n0.629912 0.603682 0.312036 Zn\n0.861606 0.638359 0.554617 Zn\n0.138359 0.361606 0.054617 Zn\n0.626458 0.104660 0.437475 Zn\n0.896318 0.870088 0.187964 Zn\n0.108668 0.637309 0.429122 Zn\n0.361606 0.361641 0.554617 Zn\n0.613454 0.632602 0.679838 Zn\n0.867398 0.613454 0.179838 Zn\n0.604660 0.126458 0.937475 Zn\n0.367398 0.113454 0.820162 Zn\n0.862691 0.108668 0.929122 Zn\n0.604660 0.373542 0.062525 Zn\n0.137309 0.608668 0.929122 Zn\n0.891332 0.362691 0.570878 Zn\n0.113454 0.132602 0.320162 Zn\n0.132602 0.386546 0.820162 Zn\n0.861641 0.861606 0.054617 Zn\n0.640346 0.359892 0.195640 Zn\n0.638359 0.638394 0.054617 Zn\n0.140108 0.640346 0.695640 Zn\n0.370088 0.396318 0.687964 Zn\n0.370088 0.103682 0.312036 Zn\n0.373542 0.895340 0.562525 Zn\n0.386546 0.132602 0.679838 Zn\n0.603682 0.629912 0.187964 Zn\n0.361641 0.138394 0.054617 Zn\n0.126458 0.895340 0.437475 Zn\n0.873542 0.104660 0.562525 Zn\n0.629912 0.896318 0.687964 Zn\n0.608668 0.137309 0.570878 Zn\n0.640346 0.140108 0.804360 Zn\n0.859892 0.140346 0.695640 Zn\n0.391332 0.637309 0.570878 Zn\n0.396318 0.129912 0.187964 Zn\n0.386546 0.367398 0.320162 Zn\n0.640108 0.140346 0.304360 Zn\n0.613454 0.867398 0.320162 Zn\n0.861641 0.638394 0.945383 Zn\n0.361606 0.138359 0.445383 Zn\n0.367398 0.386546 0.179838 Zn\n0.103682 0.129912 0.812036 Zn\n0.103682 0.370088 0.187964 Zn\n0.632602 0.613454 0.820162 Zn\n0.129912 0.103682 0.687964 Zn\n0.391332 0.862691 0.429122 Zn\n0.632602 0.886546 0.179838 Zn\n0.755267 0.998681 0.752471 As\n0.250000 0.750000 0.624586 As\n0.500590 0.750000 0.000000 As\n0.001185 0.004536 0.625437 As\n0.495464 0.001185 0.125437 As\n0.997368 0.250000 0.500000 As\n0.998681 0.744733 0.252471 As\n0.498681 0.255267 0.252471 As\n0.250000 0.250000 0.625209 As\n0.750000 0.999410 0.500000 As\n0.244733 0.001319 0.247529 As\n0.497368 0.750000 0.500000 As\n0.000590 0.250000 0.000000 As\n0.995464 0.501185 0.874563 As\n0.250000 0.997368 0.000000 As\n0.750000 0.250000 0.624586 As\n0.250000 0.499410 0.500000 As\n0.498815 0.004536 0.374563 As\n0.744733 0.501319 0.752471 As\n0.998681 0.755267 0.747529 As\n0.995464 0.998815 0.125437 As\n0.255267 0.001319 0.752471 As\n0.002632 0.750000 0.500000 As\n0.498815 0.495464 0.625437 As\n0.750000 0.750000 0.625209 As\n0.250000 0.502632 0.000000 As\n0.999410 0.750000 0.000000 As\n0.250000 0.250000 0.874791 As\n0.250000 0.000590 0.500000 As\n0.750000 0.750000 0.374791 As\n0.244733 0.498681 0.752471 As\n0.750000 0.497368 0.000000 As\n0.750000 0.500590 0.500000 As\n0.001185 0.495464 0.374563 As\n0.004536 0.001185 0.874563 As\n0.750000 0.750000 0.874791 As\n0.001319 0.244733 0.252471 As\n0.998815 0.995464 0.374563 As\n0.501319 0.755267 0.252471 As\n0.750000 0.250000 0.375414 As\n0.250000 0.750000 0.375414 As\n0.495464 0.498815 0.874563 As\n0.504536 0.501185 0.125437 As\n0.998815 0.504536 0.625437 As\n0.504536 0.998815 0.874563 As\n0.255267 0.498681 0.247529 As\n0.250000 0.750000 0.875414 As\n0.744733 0.998681 0.247529 As\n0.501319 0.744733 0.747529 As\n0.750000 0.250000 0.124586 As\n0.750000 0.250000 0.875414 As\n0.501185 0.995464 0.625437 As\n0.498681 0.244733 0.747529 As\n0.004536 0.498815 0.125437 As\n0.750000 0.002632 0.000000 As\n0.750000 0.750000 0.125209 As\n0.250000 0.250000 0.125209 As\n0.001319 0.255267 0.747529 As\n0.501185 0.504536 0.374563 As\n0.499410 0.250000 0.000000 As\n0.755267 0.501319 0.247529 As\n0.250000 0.750000 0.124586 As\n0.250000 0.250000 0.374791 As\n0.502632 0.250000 0.500000 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.42354724097907,
"density_atomic": 0.04718893004218893,
"volume": 3390.625722112223,
"volume_molar": 12.761765851897783,
"formula_full": "Zn96 As64",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -442.80280801,
"energy_per_atom": -2.7675175500624998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.80280801,
"band_gap": 0.1646999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 133
},
{
"id": "mp-1344",
"created_at": "2022-09-04T14:41:25.782411Z",
"structure_string": "Sm6 Se8\n1.0\n-4.425511 4.425511 4.425511\n4.425511 -4.425511 4.425511\n4.425511 4.425511 -4.425511\nSm Se\n6 8\ndirect\n0.875000 0.250000 0.125000 Sm\n0.125000 0.875000 0.250000 Sm\n0.375000 0.625000 0.750000 Sm\n0.250000 0.125000 0.875000 Sm\n0.750000 0.375000 0.625000 Sm\n0.625000 0.750000 0.375000 Sm\n0.500000 0.000000 0.647410 Se\n0.147410 0.500000 0.000000 Se\n0.352590 0.352590 0.352590 Se\n0.000000 0.147410 0.500000 Se\n0.852590 0.852590 0.852590 Se\n0.000000 0.647410 0.500000 Se\n0.500000 0.000000 0.147410 Se\n0.647410 0.500000 0.000000 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sm",
"Se"
],
"chemical_system": "Se-Sm",
"density": 7.346473082977031,
"density_atomic": 0.04038106517937911,
"volume": 346.69714475855886,
"volume_molar": 14.913278620186697,
"formula_full": "Sm6 Se8",
"formula_reduced": "Sm3Se4",
"formula_anonymous": "A3B4",
"energy": -85.66644183999999,
"energy_per_atom": -6.119031559999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.89044184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.928000Z",
"spacegroup": 220
}
]
}