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{
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"results": [
{
"id": "mp-1279939",
"created_at": "2022-09-04T14:47:08.767282Z",
"structure_string": "Mn4 Bi6 O14\n1.0\n-0.000233 -0.000387 -5.807919\n-5.867097 0.000198 0.000008\n2.933157 10.305748 0.000477\nMn Bi O\n4 6 14\ndirect\n0.511627 0.627464 0.785633 Mn\n0.511438 0.841840 0.214346 Mn\n0.003247 0.378774 0.208045 Mn\n0.003114 0.170486 0.791673 Mn\n0.416812 0.127392 0.000076 Bi\n0.913279 0.833692 0.000081 Bi\n0.038893 0.969732 0.373352 Bi\n0.039064 0.596322 0.626672 Bi\n0.533545 0.052285 0.629456 Bi\n0.533400 0.423010 0.370587 Bi\n0.535156 0.753286 0.000000 O\n0.033406 0.208261 0.999987 O\n0.427053 0.079664 0.436098 O\n0.427009 0.643494 0.563948 O\n0.935711 0.950983 0.575911 O\n0.935673 0.375181 0.424106 O\n0.276880 0.632184 0.255331 O\n0.277115 0.376793 0.744687 O\n0.752560 0.395322 0.738889 O\n0.752298 0.656700 0.261163 O\n0.279414 0.073356 0.186054 O\n0.279601 0.887251 0.813958 O\n0.761925 0.880257 0.814216 O\n0.761779 0.066270 0.185731 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 351.17816730496037,
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"formula_full": "Mn4 Bi6 O14",
"formula_reduced": "Mn2Bi3O7",
"formula_anonymous": "A2B3C7",
"energy": -170.5707842,
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"updated_at": "2021-11-28T01:37:50.705000Z",
"spacegroup": 8
},
{
"id": "mp-1227371",
"created_at": "2022-09-04T14:47:08.769430Z",
"structure_string": "Ba1 Sr1 La1 Bi1 O6\n1.0\n0.000000 4.442638 4.442638\n4.442638 0.000000 4.442638\n4.442638 4.442638 0.000000\nBa Sr La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Bi\n0.761180 0.761180 0.238820 O\n0.238820 0.761180 0.238820 O\n0.761180 0.238820 0.238820 O\n0.238820 0.238820 0.761180 O\n0.761180 0.238820 0.761180 O\n0.238820 0.761180 0.761180 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-La-O-Sr",
"density": 6.3330306757014565,
"density_atomic": 0.05702262728371905,
"volume": 175.36898028644805,
"volume_molar": 10.560966842226554,
"formula_full": "Ba1 Sr1 La1 Bi1 O6",
"formula_reduced": "BaSrLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.21837554,
"energy_per_atom": -6.921837554,
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"band_gap": 2.1236,
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"total_magnetization": 0.0002999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 216
},
{
"id": "mp-1073598",
"created_at": "2022-09-04T14:47:08.774370Z",
"structure_string": "Mg4 Si8\n1.0\n1.784185 5.033247 0.000000\n-1.784185 5.033247 0.000000\n0.000000 2.862441 11.447965\nMg Si\n4 8\ndirect\n0.846839 0.846839 0.127108 Mg\n0.512366 0.512366 0.935936 Mg\n0.783950 0.783950 0.576426 Mg\n0.211197 0.211197 0.352453 Mg\n0.802825 0.802825 0.889614 Si\n0.182513 0.182513 0.032775 Si\n0.939138 0.939138 0.326748 Si\n0.057410 0.057410 0.608094 Si\n0.552033 0.552033 0.182338 Si\n0.180005 0.180005 0.775303 Si\n0.427413 0.427413 0.731972 Si\n0.497907 0.497907 0.461242 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.599734843316941,
"density_atomic": 0.058362626760306915,
"volume": 205.6110333978548,
"volume_molar": 10.318488207757857,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.16262775,
"energy_per_atom": -3.9302189791666664,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:58.129000Z",
"spacegroup": 8
},
{
"id": "mp-1183234",
"created_at": "2022-09-04T14:47:08.778279Z",
"structure_string": "Ac1 Se3\n1.0\n-2.175476 2.175476 5.434144\n2.175476 -2.175476 5.434144\n2.175476 2.175476 -5.434144\nAc Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
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],
"chemical_system": "Ac-Se",
"density": 7.487813502825031,
"density_atomic": 0.03888304467898945,
"volume": 102.87260251925206,
"volume_molar": 15.487832317961663,
"formula_full": "Ac1 Se3",
"formula_reduced": "AcSe3",
"formula_anonymous": "AB3",
"energy": -20.21366468,
"energy_per_atom": -5.05341617,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -18.79766468,
"band_gap": 0.0,
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"total_magnetization": 0.0015995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.534000Z",
"spacegroup": 139
},
{
"id": "mp-1272606",
"created_at": "2022-09-04T14:47:08.780224Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.684311 2.974482 0.000005\n1.838939 -4.457709 4.882895\n1.838937 -4.457726 -4.882909\nLi Cr O\n8 4 8\ndirect\n0.749231 0.966192 0.533130 Li\n0.000787 0.716872 0.283808 Li\n0.500813 0.216883 0.783799 Li\n0.249206 0.466205 0.033118 Li\n0.000787 0.283806 0.716873 Li\n0.249207 0.033114 0.466205 Li\n0.749232 0.533130 0.966197 Li\n0.500814 0.783795 0.216887 Li\n0.259806 0.754697 0.754676 Cr\n0.490194 0.495338 0.495307 Cr\n0.990236 0.995352 0.995358 Cr\n0.759728 0.254639 0.254637 Cr\n0.624937 0.229307 0.520674 O\n0.875011 0.981365 0.268643 O\n0.375009 0.481366 0.768644 O\n0.125019 0.729314 0.020677 O\n0.125022 0.020681 0.729315 O\n0.375011 0.768637 0.481370 O\n0.875016 0.268640 0.981370 O\n0.624934 0.520666 0.229311 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.0406468597946943,
"density_atomic": 0.09354200734526529,
"volume": 213.8076845644292,
"volume_molar": 6.437899860083359,
"formula_full": "Li8 Cr4 O8",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
"energy": -135.0807695,
"energy_per_atom": -6.754038475,
"energy_above_hull": null,
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"energy_uncorrected": -121.5887695,
"band_gap": 1.1213,
"is_gap_direct": true,
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"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 12
},
{
"id": "mp-1246766",
"created_at": "2022-09-04T14:47:08.785011Z",
"structure_string": "Ca16 Rh16 N32\n1.0\n5.059159 0.000000 0.000000\n0.000000 10.133381 0.000000\n0.000000 0.000000 17.222851\nCa Rh N\n16 16 32\ndirect\n0.742676 0.992465 0.437711 Ca\n0.242676 0.507535 0.562289 Ca\n0.257324 0.492465 0.062289 Ca\n0.757324 0.007535 0.937711 Ca\n0.257324 0.007535 0.562289 Ca\n0.757324 0.492465 0.437711 Ca\n0.742676 0.507535 0.937711 Ca\n0.242676 0.992465 0.062289 Ca\n0.748409 0.245785 0.312170 Ca\n0.248409 0.254215 0.687830 Ca\n0.251591 0.745785 0.187830 Ca\n0.751591 0.754215 0.812170 Ca\n0.251591 0.754215 0.687830 Ca\n0.751591 0.745785 0.312170 Ca\n0.748409 0.254215 0.812170 Ca\n0.248409 0.245785 0.187830 Ca\n0.690629 0.024095 0.188699 Rh\n0.190629 0.475905 0.811301 Rh\n0.309371 0.524095 0.311301 Rh\n0.809371 0.975905 0.688699 Rh\n0.309371 0.975905 0.811301 Rh\n0.809371 0.524095 0.188699 Rh\n0.690629 0.475905 0.688699 Rh\n0.190629 0.024095 0.311301 Rh\n0.808412 0.278736 0.065247 Rh\n0.308412 0.221264 0.934753 Rh\n0.191588 0.778736 0.434753 Rh\n0.691588 0.721264 0.565247 Rh\n0.191588 0.721264 0.934753 Rh\n0.691588 0.778736 0.065247 Rh\n0.808412 0.221264 0.565247 Rh\n0.308412 0.278736 0.434753 Rh\n0.691416 0.489613 0.296249 N\n0.191416 0.010387 0.703751 N\n0.308584 0.989613 0.203751 N\n0.808584 0.510387 0.796249 N\n0.308584 0.510387 0.703751 N\n0.808584 0.989613 0.296249 N\n0.691416 0.010387 0.796249 N\n0.191416 0.489613 0.203751 N\n0.679842 0.248818 0.454940 N\n0.179842 0.251182 0.545060 N\n0.320158 0.748818 0.045060 N\n0.820158 0.751182 0.954940 N\n0.320158 0.751182 0.545060 N\n0.820158 0.748818 0.454940 N\n0.679842 0.251182 0.954940 N\n0.179842 0.248818 0.045060 N\n0.751031 0.467633 0.078307 N\n0.251031 0.032367 0.921693 N\n0.248969 0.967633 0.421693 N\n0.748969 0.532367 0.578307 N\n0.248969 0.532367 0.921693 N\n0.748969 0.967633 0.078307 N\n0.751031 0.032367 0.578307 N\n0.251031 0.467633 0.421693 N\n0.723595 0.216296 0.170315 N\n0.223595 0.283704 0.829685 N\n0.276405 0.716296 0.329685 N\n0.776405 0.783704 0.670315 N\n0.276405 0.783704 0.829685 N\n0.776405 0.716296 0.170315 N\n0.723595 0.283704 0.670315 N\n0.223595 0.216296 0.329685 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"Rh",
"N"
],
"chemical_system": "Ca-N-Rh",
"density": 5.145405097121495,
"density_atomic": 0.07248401292139293,
"volume": 882.9533219884827,
"volume_molar": 8.308233108631635,
"formula_full": "Ca16 Rh16 N32",
"formula_reduced": "CaRhN2",
"formula_anonymous": "ABC2",
"energy": -433.16728253,
"energy_per_atom": -6.76823878953125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:58.407000Z",
"spacegroup": 61
},
{
"id": "mp-1189858",
"created_at": "2022-09-04T14:47:08.788949Z",
"structure_string": "Ba4 Hf3 S10\n1.0\n-2.501018 2.501018 17.888755\n2.501018 -2.501018 17.888755\n2.501018 2.501018 -17.888755\nBa Hf S\n4 3 10\ndirect\n0.431470 0.431470 0.000000 Ba\n0.568530 0.568530 0.000000 Ba\n0.299663 0.299663 0.000000 Ba\n0.700337 0.700337 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.857496 0.857496 0.000000 Hf\n0.142504 0.142504 0.000000 Hf\n0.929513 0.929513 0.000000 S\n0.070487 0.070487 0.000000 S\n0.787806 0.787806 0.000000 S\n0.212194 0.212194 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.360732 0.860732 0.500000 S\n0.139268 0.639268 0.500000 S\n0.639268 0.139268 0.500000 S\n0.860732 0.360732 0.500000 S\n",
"nsites": 17,
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"elements": [
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],
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"density": 5.2141552362310675,
"density_atomic": 0.03798176821542899,
"volume": 447.5831642059846,
"volume_molar": 15.855345980321369,
"formula_full": "Ba4 Hf3 S10",
"formula_reduced": "Ba4Hf3S10",
"formula_anonymous": "A3B4C10",
"energy": -115.40971762,
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"updated_at": "2021-11-28T01:37:54.844000Z",
"spacegroup": 139
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{
"id": "mp-759421",
"created_at": "2022-09-04T14:47:08.799289Z",
"structure_string": "Li3 V1 F7\n1.0\n4.931278 -3.067153 0.000000\n4.931278 3.067153 0.000000\n3.023572 0.000000 4.958119\nLi V F\n3 1 7\ndirect\n0.376542 0.376542 0.890272 Li\n0.890272 0.376542 0.376542 Li\n0.376542 0.890272 0.376542 Li\n0.001731 0.001731 0.001731 V\n0.220052 0.220052 0.781100 F\n0.781100 0.220052 0.220052 F\n0.770092 0.222580 0.770092 F\n0.247346 0.247346 0.247346 F\n0.222580 0.770092 0.770092 F\n0.770092 0.770092 0.222580 F\n0.220052 0.781100 0.220052 F\n",
"nsites": 11,
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"elements": [
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"V",
"F"
],
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"density": 2.266930398102182,
"density_atomic": 0.07334167365253524,
"volume": 149.98294219618967,
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"formula_full": "Li3 V1 F7",
"formula_reduced": "Li3VF7",
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"energy": -62.30304321,
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"updated_at": "2021-11-28T01:37:51.899000Z",
"spacegroup": 160
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{
"id": "mp-862377",
"created_at": "2022-09-04T14:47:08.808929Z",
"structure_string": "Li1 Be2 Ir1\n1.0\n0.000000 2.750573 2.750573\n2.750573 0.000000 2.750573\n2.750573 2.750573 0.000000\nLi Be Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"density": 8.66511101426127,
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"volume": 41.619755292804776,
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"formula_full": "Li1 Be2 Ir1",
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"formula_anonymous": "ABC2",
"energy": -19.7703008,
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"updated_at": "2021-11-28T01:37:54.922000Z",
"spacegroup": 225
},
{
"id": "mp-1018902",
"created_at": "2022-09-04T14:47:08.820891Z",
"structure_string": "Pr2 Sb2 Pt2\n1.0\n2.296504 -3.977662 0.000000\n2.296504 3.977662 0.000000\n0.000000 0.000000 8.184484\nPr Sb Pt\n2 2 2\ndirect\n0.000000 0.000000 0.749269 Pr\n0.000000 0.000000 0.249269 Pr\n0.666667 0.333333 0.987003 Sb\n0.333333 0.666667 0.487003 Sb\n0.666667 0.333333 0.537728 Pt\n0.333333 0.666667 0.037728 Pt\n",
"nsites": 6,
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"volume": 149.5258852473899,
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"formula_full": "Pr2 Sb2 Pt2",
"formula_reduced": "PrSbPt",
"formula_anonymous": "ABC",
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{
"id": "mp-1233993",
"created_at": "2022-09-04T14:47:08.834807Z",
"structure_string": "Mg1 Zn2 Bi6 Ru8 O27\n1.0\n-5.166735 -5.152722 0.001628\n-0.067316 0.072082 -10.395158\n5.203023 -5.189440 0.069470\nMg Zn Bi Ru O\n1 2 6 8 27\ndirect\n0.193702 0.013055 0.284727 Mg\n0.816503 0.270568 0.721932 Zn\n0.970555 0.975074 0.575917 Zn\n0.284527 0.729412 0.271166 Bi\n0.762844 0.245866 0.247358 Bi\n0.242852 0.759498 0.761204 Bi\n0.505494 0.479689 0.973955 Bi\n0.999300 0.497892 0.989771 Bi\n0.529162 0.008086 0.537216 Bi\n0.251694 0.264931 0.242098 Ru\n0.748732 0.743530 0.754863 Ru\n0.761276 0.758159 0.253216 Ru\n0.245287 0.249034 0.735186 Ru\n0.493040 0.999923 0.001703 Ru\n0.000972 0.504302 0.494066 Ru\n0.982424 0.003440 0.991433 Ru\n0.507790 0.494266 0.500495 Ru\n0.241000 0.922513 0.004200 O\n0.757288 0.406533 0.505849 O\n0.251643 0.336824 0.989972 O\n0.757785 0.839546 0.508697 O\n0.558381 0.628466 0.307819 O\n0.008157 0.124232 0.761577 O\n0.958072 0.624349 0.707389 O\n0.430052 0.118341 0.206583 O\n0.559526 0.614925 0.702486 O\n0.035740 0.147481 0.176611 O\n0.945503 0.629084 0.305859 O\n0.416893 0.107901 0.794738 O\n0.736928 0.059990 0.018471 O\n0.257089 0.573666 0.495160 O\n0.755870 0.679960 0.003714 O\n0.247826 0.181849 0.483917 O\n0.450737 0.369349 0.698283 O\n0.958163 0.891182 0.213584 O\n0.038437 0.384182 0.281491 O\n0.542015 0.873226 0.790327 O\n0.465762 0.378572 0.280208 O\n0.958138 0.864973 0.803160 O\n0.055144 0.382942 0.699512 O\n0.535681 0.873030 0.212391 O\n0.759490 0.340952 0.977844 O\n0.244174 0.906811 0.502082 O\n0.259840 0.623644 0.000285 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Mg",
"Zn",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Mg-O-Ru-Zn",
"density": 7.893768605464762,
"density_atomic": 0.0789434281936658,
"volume": 557.3611509758381,
"volume_molar": 7.628425693936609,
"formula_full": "Mg1 Zn2 Bi6 Ru8 O27",
"formula_reduced": "MgZn2Bi6Ru8O27",
"formula_anonymous": "AB2C6D8E27",
"energy": -301.93010221,
"energy_per_atom": -6.862047777499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.38110221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9648447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.856000Z",
"spacegroup": 1
},
{
"id": "mp-1025102",
"created_at": "2022-09-04T14:47:08.836228Z",
"structure_string": "Ce1 Al3 Pt2\n1.0\n2.733491 -4.734545 0.000000\n2.733491 4.734545 0.000000\n0.000000 0.000000 4.232217\nCe Al Pt\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Pt"
],
"chemical_system": "Al-Ce-Pt",
"density": 9.265288691487655,
"density_atomic": 0.054771852553167466,
"volume": 109.5453179016677,
"volume_molar": 10.994955400046512,
"formula_full": "Ce1 Al3 Pt2",
"formula_reduced": "CeAl3Pt2",
"formula_anonymous": "AB2C3",
"energy": -35.15029273,
"energy_per_atom": -5.858382121666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.15029273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3458306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.594000Z",
"spacegroup": 191
}
]
}