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{
"id": "mp-540356",
"created_at": "2022-09-04T14:40:56.754958Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n6.085825 8.519480 0.000000\n-6.085825 8.519480 0.000000\n0.000000 0.881105 5.149241\nLi Fe P O\n2 2 8 24\ndirect\n0.423650 0.423650 0.577047 Li\n0.576350 0.576350 0.422953 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.215605 0.632190 0.176693 P\n0.058162 0.300780 0.534931 P\n0.699220 0.941838 0.465069 P\n0.367810 0.784395 0.823307 P\n0.784395 0.367810 0.823307 P\n0.300780 0.058162 0.534931 P\n0.632190 0.215605 0.176693 P\n0.941838 0.699220 0.465069 P\n0.089862 0.710589 0.373793 O\n0.335321 0.560569 0.321045 O\n0.167530 0.551728 0.012171 O\n0.289411 0.910138 0.626207 O\n0.145982 0.145982 0.608885 O\n0.448272 0.832470 0.987829 O\n0.764485 0.235515 0.000000 O\n0.668611 0.926689 0.754867 O\n0.331389 0.073311 0.245133 O\n0.854018 0.854018 0.391115 O\n0.910138 0.289411 0.626207 O\n0.073311 0.331389 0.245133 O\n0.664679 0.439431 0.678955 O\n0.926689 0.668611 0.754867 O\n0.907235 0.607443 0.304846 O\n0.439431 0.664679 0.678955 O\n0.092765 0.392557 0.695154 O\n0.832470 0.448272 0.987829 O\n0.551728 0.167530 0.012171 O\n0.392557 0.092765 0.695154 O\n0.710589 0.089862 0.373793 O\n0.560569 0.335321 0.321045 O\n0.235515 0.764485 0.000000 O\n0.607443 0.907235 0.304846 O\n",
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"updated_at": "2021-11-28T01:34:57.703000Z",
"spacegroup": 12
},
{
"id": "mp-29731",
"created_at": "2022-09-04T14:40:56.757168Z",
"structure_string": "Ho2 Cl2 O2\n1.0\n3.887130 0.000000 0.000000\n0.000000 3.887130 0.000000\n0.000000 0.000000 6.723240\nHo Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.834065 Ho\n0.500000 0.000000 0.165935 Ho\n0.500000 0.000000 0.629028 Cl\n0.000000 0.500000 0.370972 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.073997853397542,
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"volume": 101.58667484599154,
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"formula_full": "Ho2 Cl2 O2",
"formula_reduced": "HoClO",
"formula_anonymous": "ABC",
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"total_magnetization": 8.3e-06,
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"updated_at": "2021-11-28T01:35:01.492000Z",
"spacegroup": 129
},
{
"id": "mp-1219701",
"created_at": "2022-09-04T14:40:56.760649Z",
"structure_string": "Pu4 U4 C12\n1.0\n-4.036367 4.036367 4.036367\n4.036367 -4.036367 4.036367\n4.036367 4.036367 -4.036367\nPu U C\n4 4 12\ndirect\n0.900907 0.900907 0.900907 Pu\n0.599093 0.500000 0.000000 Pu\n0.000000 0.599093 0.500000 Pu\n0.500000 0.000000 0.599093 Pu\n0.098250 0.500000 0.000000 U\n0.401750 0.401750 0.401750 U\n0.000000 0.098250 0.500000 U\n0.500000 0.000000 0.098250 U\n0.750000 0.461630 0.711630 C\n0.250000 0.038370 0.788370 C\n0.250000 0.213457 0.963457 C\n0.750000 0.286543 0.536543 C\n0.038370 0.788370 0.250000 C\n0.461630 0.711630 0.750000 C\n0.286543 0.536543 0.750000 C\n0.213457 0.963457 0.250000 C\n0.711630 0.750000 0.461630 C\n0.788370 0.250000 0.038370 C\n0.963457 0.250000 0.213457 C\n0.536543 0.750000 0.286543 C\n",
"nsites": 20,
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"elements": [
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],
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"density": 13.081515639507726,
"density_atomic": 0.07603228870908581,
"volume": 263.04613920703946,
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"formula_full": "Pu4 U4 C12",
"formula_reduced": "PuUC3",
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"spacegroup": 199
},
{
"id": "mp-21491",
"created_at": "2022-09-04T14:40:56.769513Z",
"structure_string": "Y6 Ga2 Co6\n1.0\n2.064282 -4.982831 0.000000\n2.064282 4.982831 0.000000\n0.000000 0.000000 12.895086\nY Ga Co\n6 2 6\ndirect\n0.000277 0.999723 0.250000 Y\n0.999723 0.000277 0.750000 Y\n0.708457 0.291543 0.602977 Y\n0.291543 0.708457 0.397023 Y\n0.291543 0.708457 0.102977 Y\n0.708457 0.291543 0.897023 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.696574 0.303426 0.250000 Co\n0.303426 0.696574 0.750000 Co\n0.418325 0.581675 0.595839 Co\n0.581675 0.418325 0.404161 Co\n0.581675 0.418325 0.095839 Co\n0.418325 0.581675 0.904161 Co\n",
"nsites": 14,
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"elements": [
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"Ga",
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],
"chemical_system": "Co-Ga-Y",
"density": 6.4254016693729925,
"density_atomic": 0.052775045182529685,
"volume": 265.27689273555507,
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"formula_full": "Y6 Ga2 Co6",
"formula_reduced": "Y3GaCo3",
"formula_anonymous": "AB3C3",
"energy": -92.26816413,
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"updated_at": "2021-11-28T01:34:57.438000Z",
"spacegroup": 63
},
{
"id": "mp-14285",
"created_at": "2022-09-04T14:40:56.770663Z",
"structure_string": "Co4 P8\n1.0\n5.545048 0.000000 0.000000\n0.000000 5.540781 0.000000\n0.000000 2.322861 5.110446\nCo P\n4 8\ndirect\n0.501252 0.728126 0.788424 Co\n0.001252 0.271874 0.711576 Co\n0.498748 0.271874 0.211576 Co\n0.998748 0.728126 0.288424 Co\n0.127276 0.842301 0.868438 P\n0.627276 0.157699 0.631562 P\n0.872724 0.157699 0.131562 P\n0.372724 0.842301 0.368438 P\n0.628707 0.660853 0.182558 P\n0.128707 0.339147 0.317442 P\n0.371293 0.339147 0.817442 P\n0.871293 0.660853 0.682558 P\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-P",
"density": 5.113650295149522,
"density_atomic": 0.07642688298068802,
"volume": 157.0128144965984,
"volume_molar": 7.8796105835190335,
"formula_full": "Co4 P8",
"formula_reduced": "CoP2",
"formula_anonymous": "AB2",
"energy": -78.13519836,
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"total_magnetization": 2.2e-05,
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"updated_at": "2021-11-28T01:35:00.170000Z",
"spacegroup": 14
},
{
"id": "mp-1293121",
"created_at": "2022-09-04T14:40:56.774718Z",
"structure_string": "Li2 V2 P2 O10\n1.0\n-0.852491 -0.008571 5.042295\n-0.005960 5.969008 -0.010957\n-7.437388 -2.977031 0.167935\nLi V P O\n2 2 2 10\ndirect\n0.052144 0.861852 0.724844 Li\n0.943049 0.136245 0.275674 Li\n0.500693 0.780890 0.998135 V\n0.500227 0.241558 0.004524 V\n0.721887 0.358246 0.718753 P\n0.279361 0.643096 0.281586 P\n0.334233 0.916510 0.888470 O\n0.670422 0.031402 0.107133 O\n0.422108 0.420869 0.837665 O\n0.580152 0.590173 0.167239 O\n0.755700 0.275439 0.517221 O\n0.237755 0.756116 0.483380 O\n0.822477 0.174020 0.794602 O\n0.820794 0.622239 0.813465 O\n0.177832 0.380596 0.201393 O\n0.181164 0.810751 0.185917 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5134591961477186,
"density_atomic": 0.07171388885077662,
"volume": 223.10880439482304,
"volume_molar": 8.39745390538082,
"formula_full": "Li2 V2 P2 O10",
"formula_reduced": "LiVPO5",
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"updated_at": "2021-11-28T01:34:57.657000Z",
"spacegroup": 5
},
{
"id": "mp-1094332",
"created_at": "2022-09-04T14:40:56.793743Z",
"structure_string": "Sr3 Mg3\n1.0\n2.015298 7.009770 0.000000\n-2.015298 7.009770 0.000000\n0.000000 2.356987 7.983363\nSr Mg\n3 3\ndirect\n0.613418 0.613418 0.232819 Sr\n0.326980 0.326980 0.332837 Sr\n0.953706 0.953706 0.635424 Sr\n0.005790 0.005790 0.001358 Mg\n0.665039 0.665039 0.708480 Mg\n0.268401 0.268401 0.922415 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Mg-Sr",
"density": 2.471943501678105,
"density_atomic": 0.026600655301348693,
"volume": 225.55835305665536,
"volume_molar": 22.639069195015917,
"formula_full": "Sr3 Mg3",
"formula_reduced": "SrMg",
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"energy": -9.32202134,
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"spacegroup": 8
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{
"id": "mp-1204710",
"created_at": "2022-09-04T14:40:56.807357Z",
"structure_string": "Mn4 Al8 Si8 O40\n1.0\n6.755090 -9.777639 0.000000\n6.755090 9.777639 0.000000\n0.000000 0.000000 5.196080\nMn Al Si O\n4 8 8 40\ndirect\n0.865285 0.134715 0.000000 Mn\n0.365285 0.634715 0.500000 Mn\n0.634715 0.365285 0.500000 Mn\n0.134715 0.865285 0.000000 Mn\n0.189983 0.189983 0.000000 Al\n0.310017 0.310017 0.500000 Al\n0.689983 0.689983 0.500000 Al\n0.810017 0.810017 0.000000 Al\n0.785810 0.214190 0.500000 Al\n0.285810 0.714190 0.000000 Al\n0.714190 0.285810 0.000000 Al\n0.214190 0.785810 0.500000 Al\n0.063603 0.331838 0.323416 Si\n0.168162 0.436397 0.823416 Si\n0.831838 0.563603 0.823416 Si\n0.936397 0.668162 0.323416 Si\n0.436397 0.168162 0.176584 Si\n0.331838 0.063603 0.676584 Si\n0.668162 0.936397 0.676584 Si\n0.563603 0.831838 0.176584 Si\n0.024027 0.147947 0.896542 O\n0.352053 0.475973 0.396542 O\n0.647947 0.524027 0.396542 O\n0.975973 0.852053 0.896542 O\n0.475973 0.352053 0.603458 O\n0.147947 0.024027 0.103458 O\n0.852053 0.975973 0.103458 O\n0.524027 0.647947 0.603458 O\n0.162127 0.265624 0.314037 O\n0.234376 0.337873 0.814037 O\n0.765624 0.662127 0.814037 O\n0.837873 0.734376 0.314037 O\n0.337873 0.234376 0.185963 O\n0.265624 0.162127 0.685963 O\n0.734376 0.837873 0.685963 O\n0.662127 0.765624 0.185963 O\n0.084634 0.420937 0.076308 O\n0.079063 0.415366 0.576308 O\n0.920937 0.584634 0.576308 O\n0.915366 0.579063 0.076308 O\n0.415366 0.079063 0.423692 O\n0.420937 0.084634 0.923692 O\n0.579063 0.915366 0.923692 O\n0.584634 0.920937 0.423692 O\n0.928970 0.226746 0.322802 O\n0.273254 0.571030 0.822802 O\n0.726746 0.428970 0.822802 O\n0.071030 0.773254 0.322802 O\n0.571030 0.273254 0.177198 O\n0.226746 0.928970 0.677198 O\n0.773254 0.071030 0.677198 O\n0.428970 0.726746 0.177198 O\n0.855239 0.276109 0.832959 O\n0.223891 0.644761 0.332959 O\n0.776109 0.355239 0.332959 O\n0.144761 0.723891 0.832959 O\n0.644761 0.223891 0.667041 O\n0.276109 0.855239 0.167041 O\n0.723891 0.144761 0.167041 O\n0.355239 0.776109 0.667041 O\n",
"nsites": 60,
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"volume": 686.3900240596731,
"volume_molar": 6.889228901911897,
"formula_full": "Mn4 Al8 Si8 O40",
"formula_reduced": "MnAl2(SiO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -466.70955183,
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"spacegroup": 68
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{
"id": "mp-6443",
"created_at": "2022-09-04T14:40:56.807833Z",
"structure_string": "Ba6 Ca2 Ru4 O18\n1.0\n2.987157 -5.173907 0.000000\n2.987157 5.173907 0.000000\n0.000000 0.000000 14.917384\nBa Ca Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.400597 Ba\n0.666667 0.333333 0.900597 Ba\n0.666667 0.333333 0.599403 Ba\n0.333333 0.666667 0.099403 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.342673 Ru\n0.333333 0.666667 0.842673 Ru\n0.666667 0.333333 0.157327 Ru\n0.333333 0.666667 0.657327 Ru\n0.823893 0.647785 0.409393 O\n0.352215 0.176107 0.409393 O\n0.823893 0.176107 0.409393 O\n0.176107 0.823893 0.909393 O\n0.176107 0.823893 0.590607 O\n0.176107 0.352215 0.909393 O\n0.647785 0.823893 0.909393 O\n0.352215 0.176107 0.090607 O\n0.823893 0.647785 0.090607 O\n0.176107 0.352215 0.590607 O\n0.647785 0.823893 0.590607 O\n0.823893 0.176107 0.090607 O\n0.516029 0.483971 0.250000 O\n0.032058 0.516029 0.750000 O\n0.483971 0.967942 0.750000 O\n0.516029 0.032058 0.250000 O\n0.967942 0.483971 0.250000 O\n0.483971 0.516029 0.750000 O\n",
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{
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"structure_string": "In1 Mo12 Pb1 S16\n1.0\n8.146838 -4.633005 0.000000\n8.146838 4.633005 0.000000\n5.512105 0.000000 7.579736\nIn Mo Pb S\n1 12 1 16\ndirect\n0.500000 0.500000 0.500000 In\n0.185868 0.376311 0.038302 Mo\n0.684978 0.875906 0.539772 Mo\n0.376311 0.038302 0.185868 Mo\n0.875906 0.539772 0.684978 Mo\n0.038302 0.185868 0.376311 Mo\n0.539772 0.684978 0.875906 Mo\n0.315022 0.124094 0.460228 Mo\n0.814132 0.623689 0.961698 Mo\n0.124094 0.460228 0.315022 Mo\n0.623689 0.961698 0.814132 Mo\n0.460228 0.315022 0.124094 Mo\n0.961698 0.814132 0.623689 Mo\n0.000000 0.000000 0.000000 Pb\n0.121685 0.121685 0.121685 S\n0.621206 0.621206 0.621206 S\n0.378794 0.378794 0.378794 S\n0.878315 0.878315 0.878315 S\n0.241689 0.885649 0.497123 S\n0.741423 0.384849 0.998206 S\n0.885649 0.497123 0.241689 S\n0.384849 0.998206 0.741423 S\n0.497123 0.241689 0.885649 S\n0.998206 0.741423 0.384849 S\n0.258577 0.615151 0.001794 S\n0.758311 0.114351 0.502877 S\n0.615151 0.001794 0.258577 S\n0.114351 0.502877 0.758311 S\n0.001794 0.258577 0.615151 S\n0.502877 0.758311 0.114351 S\n",
"nsites": 30,
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"elements": [
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"Pb",
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],
"chemical_system": "In-Mo-Pb-S",
"density": 5.76456212475448,
"density_atomic": 0.052430660663542045,
"volume": 572.184283400813,
"volume_molar": 11.48591431766476,
"formula_full": "In1 Mo12 Pb1 S16",
"formula_reduced": "InMo12PbS16",
"formula_anonymous": "ABC12D16",
"energy": -230.36185506,
"energy_per_atom": -7.678728502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.31385506,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0020183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59Z",
"spacegroup": 148
},
{
"id": "mp-1174137",
"created_at": "2022-09-04T14:40:56.830870Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.475326 6.212955 0.000000\n-1.475326 6.212955 0.000000\n0.000000 6.090271 7.736816\nLi Mn Co O\n5 1 2 8\ndirect\n0.877455 0.877455 0.379349 Li\n0.630214 0.630214 0.113353 Li\n0.366618 0.366618 0.875005 Li\n0.127295 0.127295 0.623865 Li\n0.749919 0.749919 0.757207 Li\n0.007512 0.007512 0.992811 Mn\n0.491056 0.491056 0.512488 Co\n0.244900 0.244900 0.249010 Co\n0.815549 0.815549 0.070472 O\n0.553823 0.553823 0.835908 O\n0.333244 0.333244 0.551567 O\n0.065694 0.065694 0.319926 O\n0.945112 0.945112 0.671978 O\n0.678198 0.678198 0.435508 O\n0.437603 0.437603 0.168723 O\n0.175808 0.175808 0.942829 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9279789659245026,
"density_atomic": 0.11280841944036313,
"volume": 141.8333851265286,
"volume_molar": 5.338378810620286,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.96761233,
"energy_per_atom": -6.372975770625,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -91.52761233,
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"updated_at": "2021-11-28T01:34:57.477000Z",
"spacegroup": 8
},
{
"id": "mp-1520075",
"created_at": "2022-09-04T14:40:57.258319Z",
"structure_string": "K1 Tb1 Pr1 Sb1 O6\n1.0\n0.000000 -4.189975 -4.189975\n4.189975 0.000000 -4.189975\n4.189975 -4.189975 -0.000000\nK Tb Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Sb\n0.763022 0.236978 0.236978 O\n0.236978 0.763022 0.763022 O\n0.763022 0.236978 0.763022 O\n0.236978 0.763022 0.236978 O\n0.763022 0.763022 0.236978 O\n0.236978 0.236978 0.763022 O\n",
"nsites": 10,
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"elements": [
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"Pr",
"Sb",
"O"
],
"chemical_system": "K-O-Pr-Sb-Tb",
"density": 6.283424952884385,
"density_atomic": 0.06797288593630274,
"volume": 147.11748460071243,
"volume_molar": 8.859622005226226,
"formula_full": "K1 Tb1 Pr1 Sb1 O6",
"formula_reduced": "KTbPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.52681418,
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"energy_uncorrected": -68.40481418,
"band_gap": 3.1998,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.135000Z",
"spacegroup": 216
}
]
}