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"elements": [
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"total_magnetization": 2.46e-05,
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"updated_at": "2021-11-28T01:39:14.075000Z",
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{
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"nsites": 344,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.2270542391383292,
"density_atomic": 0.08096487240324905,
"volume": 4248.756155468178,
"volume_molar": 7.437967332309829,
"formula_full": "Be8 H192 C64 S32 Cl16 O32",
"formula_reduced": "BeH24C8S4(ClO2)2",
"formula_anonymous": "AB2C4D4E8F24",
"energy": -1758.84253376,
"energy_per_atom": -5.112914342325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1727.03453376,
"band_gap": 3.6696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.883000Z",
"spacegroup": 61
},
{
"id": "mp-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
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"nsites": 336,
"nelements": 6,
"elements": [
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
"energy_per_atom": -5.220914016636904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1751.77110959,
"band_gap": 2.3435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
"id": "mp-24554",
"created_at": "2022-09-04T14:45:03.093725Z",
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{
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"nelements": 3,
"elements": [
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"chemical_system": "Ba-Nb-O",
"density": 6.057682635726313,
"density_atomic": 0.07596125881752863,
"volume": 2422.287398396044,
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"formula_reduced": "BaNb8O14",
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"is_stable": null,
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"formation_energy": null,
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"total_magnetization": 0.0002916,
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"updated_at": "2021-11-28T01:35:01.474000Z",
"spacegroup": 61
},
{
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},
{
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{
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H\n0.501945 0.710065 0.140209 H\n0.498055 0.210065 0.359791 H\n0.566933 0.199150 0.890433 H\n0.433067 0.699150 0.609567 H\n0.433067 0.800850 0.109567 H\n0.566933 0.300850 0.390433 H\n0.065207 0.908024 0.562622 H\n0.934793 0.408024 0.937378 H\n0.934793 0.091976 0.437378 H\n0.065207 0.591976 0.062622 H\n0.092801 0.122341 0.559993 H\n0.907199 0.622341 0.940007 H\n0.907199 0.877659 0.440007 H\n0.092801 0.377659 0.059993 H\n0.281208 0.098830 0.441590 H\n0.718792 0.598830 0.058410 H\n0.718792 0.901170 0.558410 H\n0.281208 0.401170 0.941590 H\n0.250858 0.885095 0.444011 H\n0.749142 0.385095 0.055989 H\n0.749142 0.114905 0.555989 H\n0.250858 0.614905 0.944011 H\n0.108762 0.013263 0.703222 H\n0.891238 0.513263 0.796778 H\n0.891238 0.986737 0.296778 H\n0.108762 0.486737 0.203222 H\n0.290229 0.157656 0.621192 H\n0.709771 0.657656 0.878808 H\n0.709771 0.842344 0.378808 H\n0.290229 0.342344 0.121192 H\n0.408770 0.976949 0.539888 H\n0.591230 0.476949 0.960112 H\n0.591230 0.023051 0.460112 H\n0.408770 0.523051 0.039888 H\n0.255465 0.838570 0.632005 H\n0.744535 0.338570 0.867995 H\n0.744535 0.161430 0.367995 H\n0.255465 0.661430 0.132005 H\n0.174429 0.015339 0.805674 Pt\n0.825571 0.515339 0.694326 Pt\n0.825571 0.984661 0.194326 Pt\n0.174429 0.484661 0.305674 Pt\n0.329007 0.995217 0.705489 Pt\n0.670993 0.495217 0.794511 Pt\n0.670993 0.004783 0.294511 Pt\n0.329007 0.504783 0.205489 Pt\n0.267234 0.816755 0.966841 C\n0.732766 0.316755 0.533159 C\n0.732766 0.183245 0.033159 C\n0.267234 0.683245 0.466841 C\n0.164662 0.204556 0.931868 C\n0.835338 0.704556 0.568132 C\n0.835338 0.795444 0.068132 C\n0.164662 0.295444 0.431868 C\n0.139445 0.164057 0.016157 C\n0.860555 0.664057 0.483843 C\n0.860555 0.835943 0.983843 C\n0.139445 0.335943 0.516157 C\n0.989427 0.160182 0.841615 C\n0.010573 0.660182 0.658385 C\n0.010573 0.839818 0.158385 C\n0.989427 0.339818 0.341615 C\n0.928191 0.126261 0.764569 C\n0.071809 0.626261 0.735431 C\n0.071809 0.873739 0.235431 C\n0.928191 0.373739 0.264569 C\n0.138981 0.236830 0.751862 C\n0.861019 0.736830 0.748138 C\n0.861019 0.763170 0.248138 C\n0.138981 0.263170 0.251862 C\n0.115837 0.330973 0.770188 C\n0.884163 0.830973 0.729812 C\n0.884163 0.669027 0.229812 C\n0.115837 0.169027 0.270188 C\n0.155941 0.005652 0.481012 C\n0.844059 0.505652 0.018988 C\n0.844059 0.994348 0.518988 C\n0.155941 0.494348 0.981012 C\n0.548704 0.095231 0.671897 C\n0.451296 0.595231 0.828103 C\n0.451296 0.904769 0.328103 C\n0.548704 0.404769 0.171897 C\n0.514365 0.160189 0.603350 C\n0.485635 0.660189 0.896650 C\n0.485635 0.839811 0.396650 C\n0.514365 0.339811 0.103350 C\n0.544231 0.015941 0.836092 C\n0.455769 0.515941 0.663908 C\n0.455769 0.984059 0.163908 C\n0.544231 0.484059 0.336092 C\n0.587434 0.930938 0.810242 C\n0.412566 0.430938 0.689758 C\n0.412566 0.069062 0.189758 C\n0.587434 0.569062 0.310242 C\n0.442655 0.172648 0.802807 C\n0.557345 0.672648 0.697193 C\n0.557345 0.827352 0.197193 C\n0.442655 0.327352 0.302807 C\n0.525242 0.228965 0.836248 C\n0.474758 0.728965 0.663752 C\n0.474758 0.771035 0.163752 C\n0.525242 0.271035 0.336248 C\n",
"nsites": 328,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Pt",
"C"
],
"chemical_system": "B-C-H-P-Pt",
"density": 1.615202436826546,
"density_atomic": 0.09477076963191397,
"volume": 3460.9827616040197,
"volume_molar": 6.354428462900284,
"formula_full": "B64 P8 H192 Pt8 C56",
"formula_reduced": "B8PH24PtC7",
"formula_anonymous": "ABC7D8E24",
"energy": -1733.3597844799997,
"energy_per_atom": -5.284633489268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1733.3597844799997,
"band_gap": 1.3137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.543000Z",
"spacegroup": 14
},
{
"id": "mp-653781",
"created_at": "2022-09-04T14:42:08.702310Z",
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{
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"nelements": 3,
"elements": [
"O",
"Ga",
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],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
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"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
},
{
"id": "mp-23984",
"created_at": "2022-09-04T14:47:29.470762Z",
"structure_string": "Ga8 H144 C24 N72 F48\n1.0\n14.229827 0.000000 0.000000\n0.000000 14.229827 0.000000\n0.000000 0.000000 14.229827\nH C N F Ga\n144 24 72 48 8\ndirect\n0.897332 0.814276 0.530302 H\n0.530302 0.897332 0.814276 H\n0.814276 0.530302 0.897332 H\n0.685724 0.469698 0.397332 H\n0.030302 0.602668 0.185724 H\n0.185724 0.030302 0.602668 H\n0.969698 0.102668 0.314276 H\n0.469698 0.397332 0.685724 H\n0.314276 0.969698 0.102668 H\n0.397332 0.685724 0.469698 H\n0.102668 0.314276 0.969698 H\n0.602668 0.185724 0.030302 H\n0.102668 0.185724 0.469698 H\n0.469698 0.102668 0.185724 H\n0.185724 0.469698 0.102668 H\n0.314276 0.530302 0.602668 H\n0.969698 0.397332 0.814276 H\n0.814276 0.969698 0.397332 H\n0.030302 0.897332 0.685724 H\n0.530302 0.602668 0.314276 H\n0.685724 0.030302 0.897332 H\n0.602668 0.314276 0.530302 H\n0.897332 0.685724 0.030302 H\n0.397332 0.814276 0.969698 H\n0.898683 0.693031 0.512280 H\n0.512280 0.898683 0.693031 H\n0.693031 0.512280 0.898683 H\n0.806969 0.487720 0.398683 H\n0.012280 0.601317 0.306969 H\n0.306969 0.012280 0.601317 H\n0.987720 0.101317 0.193031 H\n0.487720 0.398683 0.806969 H\n0.193031 0.987720 0.101317 H\n0.398683 0.806969 0.487720 H\n0.101317 0.193031 0.987720 H\n0.601317 0.306969 0.012280 H\n0.101317 0.306969 0.487720 H\n0.487720 0.101317 0.306969 H\n0.306969 0.487720 0.101317 H\n0.193031 0.512280 0.601317 H\n0.987720 0.398683 0.693031 H\n0.693031 0.987720 0.398683 H\n0.012280 0.898683 0.806969 H\n0.512280 0.601317 0.193031 H\n0.806969 0.012280 0.898683 H\n0.601317 0.193031 0.512280 H\n0.898683 0.806969 0.012280 H\n0.398683 0.693031 0.987720 H\n0.648840 0.836902 0.536357 H\n0.536357 0.648840 0.836902 H\n0.836902 0.536357 0.648840 H\n0.663098 0.463643 0.148840 H\n0.036357 0.851160 0.163098 H\n0.163098 0.036357 0.851160 H\n0.963643 0.351160 0.336902 H\n0.463643 0.148840 0.663098 H\n0.336902 0.963643 0.351160 H\n0.148840 0.663098 0.463643 H\n0.351160 0.336902 0.963643 H\n0.851160 0.163098 0.036357 H\n0.351160 0.163098 0.463643 H\n0.463643 0.351160 0.163098 H\n0.163098 0.463643 0.351160 H\n0.336902 0.536357 0.851160 H\n0.963643 0.148840 0.836902 H\n0.836902 0.963643 0.148840 H\n0.036357 0.648840 0.663098 H\n0.536357 0.851160 0.336902 H\n0.663098 0.036357 0.648840 H\n0.851160 0.336902 0.536357 H\n0.648840 0.663098 0.036357 H\n0.148840 0.836902 0.963643 H\n0.758487 0.892165 0.541874 H\n0.541874 0.758487 0.892165 H\n0.892165 0.541874 0.758487 H\n0.607835 0.458126 0.258487 H\n0.041874 0.741513 0.107835 H\n0.107835 0.041874 0.741513 H\n0.958126 0.241513 0.392165 H\n0.458126 0.258487 0.607835 H\n0.392165 0.958126 0.241513 H\n0.258487 0.607835 0.458126 H\n0.241513 0.392165 0.958126 H\n0.741513 0.107835 0.041874 H\n0.241513 0.107835 0.458126 H\n0.458126 0.241513 0.107835 H\n0.107835 0.458126 0.241513 H\n0.392165 0.541874 0.741513 H\n0.958126 0.258487 0.892165 H\n0.892165 0.958126 0.258487 H\n0.041874 0.758487 0.607835 H\n0.541874 0.741513 0.392165 H\n0.607835 0.041874 0.758487 H\n0.741513 0.392165 0.541874 H\n0.758487 0.607835 0.041874 H\n0.258487 0.892165 0.958126 H\n0.650882 0.663561 0.509386 H\n0.509386 0.650882 0.663561 H\n0.663561 0.509386 0.650882 H\n0.836439 0.490614 0.150882 H\n0.009386 0.849118 0.336439 H\n0.336439 0.009386 0.849118 H\n0.990614 0.349118 0.163561 H\n0.490614 0.150882 0.836439 H\n0.163561 0.990614 0.349118 H\n0.150882 0.836439 0.490614 H\n0.349118 0.163561 0.990614 H\n0.849118 0.336439 0.009386 H\n0.349118 0.336439 0.490614 H\n0.490614 0.349118 0.336439 H\n0.336439 0.490614 0.349118 H\n0.163561 0.509386 0.849118 H\n0.990614 0.150882 0.663561 H\n0.663561 0.990614 0.150882 H\n0.009386 0.650882 0.836439 H\n0.509386 0.849118 0.163561 H\n0.836439 0.009386 0.650882 H\n0.849118 0.163561 0.509386 H\n0.650882 0.836439 0.009386 H\n0.150882 0.663561 0.990614 H\n0.762126 0.610635 0.506944 H\n0.506944 0.762126 0.610635 H\n0.610635 0.506944 0.762126 H\n0.889365 0.493056 0.262126 H\n0.006944 0.737874 0.389365 H\n0.389365 0.006944 0.737874 H\n0.993056 0.237874 0.110635 H\n0.493056 0.262126 0.889365 H\n0.110635 0.993056 0.237874 H\n0.262126 0.889365 0.493056 H\n0.237874 0.110635 0.993056 H\n0.737874 0.389365 0.006944 H\n0.237874 0.389365 0.493056 H\n0.493056 0.237874 0.389365 H\n0.389365 0.493056 0.237874 H\n0.110635 0.506944 0.737874 H\n0.993056 0.262126 0.610635 H\n0.610635 0.993056 0.262126 H\n0.006944 0.762126 0.889365 H\n0.506944 0.737874 0.110635 H\n0.889365 0.006944 0.762126 H\n0.737874 0.110635 0.506944 H\n0.762126 0.889365 0.006944 H\n0.262126 0.610635 0.993056 H\n0.767019 0.751360 0.526590 C\n0.526590 0.767019 0.751360 C\n0.751360 0.526590 0.767019 C\n0.748640 0.473410 0.267019 C\n0.026590 0.732981 0.248640 C\n0.248640 0.026590 0.732981 C\n0.973410 0.232981 0.251360 C\n0.473410 0.267019 0.748640 C\n0.251360 0.973410 0.232981 C\n0.267019 0.748640 0.473410 C\n0.232981 0.251360 0.973410 C\n0.732981 0.248640 0.026590 C\n0.232981 0.248640 0.473410 C\n0.473410 0.232981 0.248640 C\n0.248640 0.473410 0.232981 C\n0.251360 0.526590 0.732981 C\n0.973410 0.267019 0.751360 C\n0.751360 0.973410 0.267019 C\n0.026590 0.767019 0.748640 C\n0.526590 0.732981 0.251360 C\n0.748640 0.026590 0.767019 C\n0.732981 0.251360 0.526590 C\n0.767019 0.748640 0.026590 C\n0.267019 0.751360 0.973410 C\n0.861106 0.752794 0.524339 N\n0.524339 0.861106 0.752794 N\n0.752794 0.524339 0.861106 N\n0.747206 0.475661 0.361106 N\n0.024339 0.638894 0.247206 N\n0.247206 0.024339 0.638894 N\n0.975661 0.138894 0.252794 N\n0.475661 0.361106 0.747206 N\n0.252794 0.975661 0.138894 N\n0.361106 0.747206 0.475661 N\n0.138894 0.252794 0.975661 N\n0.638894 0.247206 0.024339 N\n0.138894 0.247206 0.475661 N\n0.475661 0.138894 0.247206 N\n0.247206 0.475661 0.138894 N\n0.252794 0.524339 0.638894 N\n0.975661 0.361106 0.752794 N\n0.752794 0.975661 0.361106 N\n0.024339 0.861106 0.747206 N\n0.524339 0.638894 0.252794 N\n0.747206 0.024339 0.861106 N\n0.638894 0.252794 0.524339 N\n0.861106 0.747206 0.024339 N\n0.361106 0.752794 0.975661 N\n0.720391 0.831612 0.541724 N\n0.541724 0.720391 0.831612 N\n0.831612 0.541724 0.720391 N\n0.668388 0.458276 0.220391 N\n0.041724 0.779609 0.168388 N\n0.168388 0.041724 0.779609 N\n0.958276 0.279609 0.331612 N\n0.458276 0.220391 0.668388 N\n0.331612 0.958276 0.279609 N\n0.220391 0.668388 0.458276 N\n0.279609 0.331612 0.958276 N\n0.779609 0.168388 0.041724 N\n0.279609 0.168388 0.458276 N\n0.458276 0.279609 0.168388 N\n0.168388 0.458276 0.279609 N\n0.331612 0.541724 0.779609 N\n0.958276 0.220391 0.831612 N\n0.831612 0.958276 0.220391 N\n0.041724 0.720391 0.668388 N\n0.541724 0.779609 0.331612 N\n0.668388 0.041724 0.720391 N\n0.779609 0.331612 0.541724 N\n0.720391 0.668388 0.041724 N\n0.220391 0.831612 0.958276 N\n0.722335 0.669548 0.515478 N\n0.515478 0.722335 0.669548 N\n0.669548 0.515478 0.722335 N\n0.830452 0.484522 0.222335 N\n0.015478 0.777665 0.330452 N\n0.330452 0.015478 0.777665 N\n0.984522 0.277665 0.169548 N\n0.484522 0.222335 0.830452 N\n0.169548 0.984522 0.277665 N\n0.222335 0.830452 0.484522 N\n0.277665 0.169548 0.984522 N\n0.777665 0.330452 0.015478 N\n0.277665 0.330452 0.484522 N\n0.484522 0.277665 0.330452 N\n0.330452 0.484522 0.277665 N\n0.169548 0.515478 0.777665 N\n0.984522 0.222335 0.669548 N\n0.669548 0.984522 0.222335 N\n0.015478 0.722335 0.830452 N\n0.515478 0.777665 0.169548 N\n0.830452 0.015478 0.722335 N\n0.777665 0.169548 0.515478 N\n0.722335 0.830452 0.015478 N\n0.222335 0.669548 0.984522 N\n0.030422 0.630324 0.026135 F\n0.026135 0.030422 0.630324 F\n0.630324 0.026135 0.030422 F\n0.869676 0.973865 0.530422 F\n0.526135 0.469578 0.369676 F\n0.369676 0.526135 0.469578 F\n0.473865 0.969578 0.130324 F\n0.973865 0.530422 0.869676 F\n0.130324 0.473865 0.969578 F\n0.530422 0.869676 0.973865 F\n0.969578 0.130324 0.473865 F\n0.469578 0.369676 0.526135 F\n0.969578 0.369676 0.973865 F\n0.973865 0.969578 0.369676 F\n0.369676 0.973865 0.969578 F\n0.130324 0.026135 0.469578 F\n0.473865 0.530422 0.630324 F\n0.630324 0.473865 0.530422 F\n0.526135 0.030422 0.869676 F\n0.026135 0.469578 0.130324 F\n0.869676 0.526135 0.030422 F\n0.469578 0.130324 0.026135 F\n0.030422 0.869676 0.526135 F\n0.530422 0.630324 0.473865 F\n0.021453 0.631863 0.472579 F\n0.472579 0.021453 0.631863 F\n0.631863 0.472579 0.021453 F\n0.868137 0.527421 0.521453 F\n0.972579 0.478547 0.368137 F\n0.368137 0.972579 0.478547 F\n0.027421 0.978547 0.131863 F\n0.527421 0.521453 0.868137 F\n0.131863 0.027421 0.978547 F\n0.521453 0.868137 0.527421 F\n0.978547 0.131863 0.027421 F\n0.478547 0.368137 0.972579 F\n0.978547 0.368137 0.527421 F\n0.527421 0.978547 0.368137 F\n0.368137 0.527421 0.978547 F\n0.131863 0.472579 0.478547 F\n0.027421 0.521453 0.631863 F\n0.631863 0.027421 0.521453 F\n0.972579 0.021453 0.868137 F\n0.472579 0.478547 0.131863 F\n0.868137 0.972579 0.021453 F\n0.478547 0.131863 0.472579 F\n0.021453 0.868137 0.972579 F\n0.521453 0.631863 0.027421 F\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
}
]
}