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{
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{
"id": "mp-26595",
"created_at": "2022-09-04T14:39:58.263843Z",
"structure_string": "Li10 V4 P10 O36\n1.0\n9.381276 -0.014771 -0.206193\n-1.218896 10.562245 -0.546360\n-0.023374 -0.015875 6.534449\nLi V P O\n10 4 10 36\ndirect\n0.043175 0.873217 0.980880 Li\n0.130398 0.359496 0.828008 Li\n0.209364 0.660135 0.120617 Li\n0.275654 0.588210 0.556064 Li\n0.366499 0.861618 0.342640 Li\n0.633501 0.138382 0.657360 Li\n0.724346 0.411790 0.443936 Li\n0.790636 0.339865 0.879383 Li\n0.869602 0.640504 0.171992 Li\n0.956825 0.126784 0.019120 Li\n0.232649 0.050839 0.673518 V\n0.356972 0.403361 0.231045 V\n0.643028 0.596639 0.768955 V\n0.767352 0.949160 0.326482 V\n0.046211 0.799387 0.482734 P\n0.012964 0.401594 0.223063 P\n0.271762 0.100762 0.171123 P\n0.418697 0.824715 0.837739 P\n0.416589 0.348659 0.719616 P\n0.583412 0.651341 0.280384 P\n0.581303 0.175285 0.162261 P\n0.953789 0.200612 0.517266 P\n0.987036 0.598406 0.776937 P\n0.728239 0.899239 0.828877 P\n0.339582 0.386289 0.917840 O\n0.075407 0.904591 0.656787 O\n0.036143 0.319686 0.418214 O\n0.067991 0.168556 0.676260 O\n0.112483 0.524828 0.732623 O\n0.179427 0.754458 0.390021 O\n0.160239 0.482956 0.217647 O\n0.170196 0.044873 0.991268 O\n0.325910 0.813986 0.022877 O\n0.248300 0.236525 0.227731 O\n0.370763 0.915671 0.677573 O\n0.261545 0.020330 0.357838 O\n0.016175 0.687714 0.969423 O\n0.347638 0.414026 0.540810 O\n0.422141 0.596457 0.257276 O\n0.447639 0.696075 0.735696 O\n0.397248 0.202259 0.678737 O\n0.427320 0.101649 0.076843 O\n0.572680 0.898351 0.923157 O\n0.602751 0.797742 0.321263 O\n0.552361 0.303926 0.264304 O\n0.577859 0.403543 0.742722 O\n0.652362 0.585975 0.459190 O\n0.660419 0.613711 0.082160 O\n0.738456 0.979671 0.642161 O\n0.629237 0.084329 0.322427 O\n0.751700 0.763474 0.772267 O\n0.674090 0.186015 0.977122 O\n0.829804 0.955127 0.008732 O\n0.839760 0.517043 0.782353 O\n0.820573 0.245542 0.609979 O\n0.887517 0.475172 0.267377 O\n0.932008 0.831444 0.323740 O\n0.963858 0.680314 0.581786 O\n0.924594 0.095409 0.343211 O\n0.983825 0.312286 0.030577 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
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"density": 2.9732773096955056,
"density_atomic": 0.0927031725545312,
"volume": 647.22704031198,
"volume_molar": 6.496153900728229,
"formula_full": "Li10 V4 P10 O36",
"formula_reduced": "Li5V2P5O18",
"formula_anonymous": "A2B5C5D18",
"energy": -450.14547106,
"energy_per_atom": -7.502424517666666,
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"energy_uncorrected": -418.61347106,
"band_gap": 1.9323,
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"total_magnetization": 8.0002247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.063000Z",
"spacegroup": 2
},
{
"id": "mp-1183782",
"created_at": "2022-09-04T14:39:58.277646Z",
"structure_string": "Ce3 Sm1\n1.0\n-2.415144 2.415144 4.914281\n2.415144 -2.415144 4.914281\n2.415144 2.415144 -4.914281\nCe Sm\n3 1\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Sm"
],
"chemical_system": "Ce-Sm",
"density": 8.265269527356576,
"density_atomic": 0.034886223098523954,
"volume": 114.65844235139463,
"volume_molar": 17.262231979061095,
"formula_full": "Ce3 Sm1",
"formula_reduced": "Ce3Sm",
"formula_anonymous": "AB3",
"energy": -22.12980039,
"energy_per_atom": -5.5324500975,
"energy_above_hull": null,
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"energy_uncorrected": -22.12980039,
"band_gap": 0.0,
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"total_magnetization": 0.0028871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.672000Z",
"spacegroup": 139
},
{
"id": "mp-1224417",
"created_at": "2022-09-04T14:39:58.281914Z",
"structure_string": "Ge2 Bi2 Te5\n1.0\n19.105641 -2.161699 0.000000\n19.105641 2.161699 0.000000\n18.861057 0.000000 3.736176\nGe Bi Te\n2 2 5\ndirect\n0.904741 0.904741 0.904741 Ge\n0.505501 0.505501 0.505501 Ge\n0.102609 0.102609 0.102609 Bi\n0.695677 0.695677 0.695677 Bi\n0.399805 0.399805 0.399805 Te\n0.196794 0.196794 0.196794 Te\n0.801145 0.801145 0.801145 Te\n0.997952 0.997952 0.997952 Te\n0.595776 0.595776 0.595776 Te\n",
"nsites": 9,
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"elements": [
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"Bi",
"Te"
],
"chemical_system": "Bi-Ge-Te",
"density": 6.463459254369242,
"density_atomic": 0.02916274180481443,
"volume": 308.6129575962643,
"volume_molar": 20.650118566717946,
"formula_full": "Ge2 Bi2 Te5",
"formula_reduced": "Ge2Bi2Te5",
"formula_anonymous": "A2B2C5",
"energy": -36.2179951,
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"updated_at": "2021-11-28T01:34:50.012000Z",
"spacegroup": 160
},
{
"id": "mp-760345",
"created_at": "2022-09-04T14:39:58.304323Z",
"structure_string": "Li6 Ti2 Fe6 O16\n1.0\n2.959218 -5.125516 0.000000\n2.959218 5.125516 0.000000\n0.000000 0.000000 9.616605\nLi Ti Fe O\n6 2 6 16\ndirect\n0.823987 0.176013 0.558338 Li\n0.823987 0.647973 0.558338 Li\n0.352027 0.176013 0.558338 Li\n0.647973 0.823987 0.058338 Li\n0.176013 0.352027 0.058338 Li\n0.176013 0.823987 0.058338 Li\n0.666667 0.333333 0.002600 Ti\n0.333333 0.666667 0.502600 Ti\n0.830537 0.169463 0.284843 Fe\n0.830537 0.661075 0.284843 Fe\n0.338925 0.169463 0.284843 Fe\n0.661075 0.830537 0.784843 Fe\n0.169463 0.338925 0.784843 Fe\n0.169463 0.830537 0.784843 Fe\n0.832613 0.167387 0.909152 O\n0.963557 0.481778 0.154143 O\n0.832613 0.665226 0.909152 O\n0.000000 0.000000 0.677290 O\n0.666667 0.333333 0.404704 O\n0.000000 0.000000 0.177290 O\n0.518222 0.036443 0.154143 O\n0.518222 0.481778 0.154143 O\n0.334774 0.167387 0.909152 O\n0.665226 0.832613 0.409152 O\n0.481778 0.518222 0.654143 O\n0.333333 0.666667 0.904704 O\n0.167387 0.334774 0.409152 O\n0.481778 0.963557 0.654143 O\n0.036443 0.518222 0.654143 O\n0.167387 0.832613 0.409152 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.146453453858292,
"density_atomic": 0.10283830919819417,
"volume": 291.7200820774171,
"volume_molar": 5.855931322629863,
"formula_full": "Li6 Ti2 Fe6 O16",
"formula_reduced": "Li3TiFe3O8",
"formula_anonymous": "AB3C3D8",
"energy": -223.98848952,
"energy_per_atom": -7.466282984,
"energy_above_hull": null,
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"energy_uncorrected": -199.46048952,
"band_gap": 1.8205,
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"is_magnetic": true,
"total_magnetization": 29.998044,
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"updated_at": "2021-11-28T01:34:54.757000Z",
"spacegroup": 186
},
{
"id": "mp-1177580",
"created_at": "2022-09-04T14:39:58.309142Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.660259 0.000000 0.000000\n-0.848264 8.635170 0.000000\n-3.481608 -3.746691 11.552986\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.999992 0.999124 0.126591 Li\n0.001498 0.992708 0.625066 Li\n0.710637 0.293201 0.377154 Li\n0.500746 0.502232 0.251336 Li\n0.710236 0.292523 0.875122 Li\n0.499520 0.499767 0.498250 Li\n0.289583 0.711079 0.125809 Li\n0.499604 0.499084 0.750176 Li\n0.498504 0.499002 0.000141 Li\n0.285634 0.707614 0.622446 Li\n0.001332 0.999789 0.375451 Li\n0.002873 0.005668 0.873122 Li\n0.942018 0.629957 0.684029 Mn\n0.626650 0.944036 0.435838 Mn\n0.057294 0.376619 0.315157 Mn\n0.057972 0.368850 0.813513 Mn\n0.943234 0.623557 0.180916 V\n0.379079 0.054927 0.070746 V\n0.620252 0.943414 0.931230 V\n0.378099 0.056933 0.568917 V\n0.712907 0.290212 0.125502 P\n0.864676 0.665101 0.434295 P\n0.661608 0.860971 0.183971 P\n0.713932 0.290355 0.624549 P\n0.859264 0.666650 0.930353 P\n0.663749 0.868242 0.682260 P\n0.332151 0.133823 0.316440 P\n0.139449 0.338361 0.067446 P\n0.288225 0.713178 0.375223 P\n0.337094 0.130758 0.817732 P\n0.141668 0.334520 0.567230 P\n0.283866 0.708409 0.874629 P\n0.985415 0.660800 0.043377 O\n0.949394 0.611182 0.338788 O\n0.739625 0.175189 0.017602 O\n0.988138 0.656735 0.549129 O\n0.826450 0.270110 0.239051 O\n0.844366 0.842907 0.196960 O\n0.735016 0.464675 0.114350 O\n0.854824 0.849565 0.455244 O\n0.944840 0.615388 0.834528 O\n0.735490 0.174318 0.513526 O\n0.826713 0.266279 0.736719 O\n0.847640 0.859853 0.697020 O\n0.702706 0.549266 0.398980 O\n0.601901 0.952087 0.090849 O\n0.665390 0.983816 0.300960 O\n0.537364 0.262849 0.134661 O\n0.741102 0.463407 0.612115 O\n0.543227 0.701908 0.148448 O\n0.839950 0.849833 0.949995 O\n0.700451 0.546224 0.895632 O\n0.598257 0.955599 0.586718 O\n0.448494 0.295017 0.350070 O\n0.658807 0.990293 0.796237 O\n0.539159 0.266382 0.634947 O\n0.465592 0.739608 0.367998 O\n0.342209 0.008848 0.204494 O\n0.550744 0.705654 0.647738 O\n0.388455 0.051332 0.413197 O\n0.299043 0.456243 0.103450 O\n0.157518 0.156193 0.053929 O\n0.450224 0.293526 0.851689 O\n0.262740 0.535760 0.382570 O\n0.461308 0.734231 0.868388 O\n0.340504 0.008570 0.703349 O\n0.401977 0.045897 0.913666 O\n0.300941 0.454531 0.603285 O\n0.147079 0.144629 0.294774 O\n0.176151 0.739006 0.264589 O\n0.261429 0.823167 0.485117 O\n0.047511 0.398370 0.160450 O\n0.159902 0.151527 0.549698 O\n0.257669 0.533564 0.884968 O\n0.152963 0.139800 0.802901 O\n0.174313 0.731341 0.761060 O\n0.017917 0.337368 0.451724 O\n0.257719 0.824337 0.982501 O\n0.052629 0.384794 0.661305 O\n0.015398 0.337355 0.950619 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1645064339599767,
"density_atomic": 0.09259637124729468,
"volume": 863.9647420561018,
"volume_molar": 6.503646610423671,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.62305166,
"energy_per_atom": -7.59528814575,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.232000Z",
"spacegroup": 1
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{
"id": "mp-978281",
"created_at": "2022-09-04T14:39:58.311154Z",
"structure_string": "Mg3 Ga1\n1.0\n4.350551 0.000000 0.000000\n0.000000 4.350551 0.000000\n0.000000 0.000000 4.350551\nMg Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 2.87641500687575,
"density_atomic": 0.04857660949135101,
"volume": 82.34415785466035,
"volume_molar": 12.397202734110607,
"formula_full": "Mg3 Ga1",
"formula_reduced": "Mg3Ga",
"formula_anonymous": "AB3",
"energy": -8.16804644,
"energy_per_atom": -2.04201161,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:42.521000Z",
"spacegroup": 221
},
{
"id": "mp-1042046",
"created_at": "2022-09-04T14:39:58.311847Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n0.000000 4.655295 4.655295\n4.655295 0.000000 4.655295\n4.655295 4.655295 0.000000\nCa Mo O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.125000 0.625000 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.125000 0.625000 0.125000 Mo\n0.921205 0.359598 0.359598 O\n0.359598 0.359598 0.921205 O\n0.359598 0.359598 0.359598 O\n0.328795 0.890402 0.890402 O\n0.890402 0.328795 0.890402 O\n0.890402 0.890402 0.328795 O\n0.359598 0.921205 0.359598 O\n0.890402 0.890402 0.890402 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"O"
],
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"density": 4.871178440179035,
"density_atomic": 0.0693835344584831,
"volume": 201.77697935490957,
"volume_molar": 8.679495512877711,
"formula_full": "Ca2 Mo4 O8",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -119.1267453,
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"updated_at": "2021-11-28T01:34:44.555000Z",
"spacegroup": 227
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{
"id": "mp-1216744",
"created_at": "2022-09-04T14:39:58.321138Z",
"structure_string": "U1 Al8 Cu4\n1.0\n-4.346344 4.346344 2.699528\n4.346344 -4.346344 2.699528\n4.346344 4.346344 -2.699528\nU Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.276227 0.776227 Al\n0.500000 0.723773 0.223773 Al\n0.723773 0.500000 0.223773 Al\n0.276227 0.500000 0.776227 Al\n0.000000 0.349193 0.349193 Cu\n0.000000 0.650807 0.650807 Cu\n0.650807 0.000000 0.650807 Cu\n0.349193 0.000000 0.349193 Cu\n",
"nsites": 13,
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"elements": [
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"Al",
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],
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"density": 5.76403140757498,
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"volume": 203.9839609431868,
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"formula_full": "U1 Al8 Cu4",
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"energy": -57.81680681,
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"spacegroup": 139
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{
"id": "mp-1023179",
"created_at": "2022-09-04T14:39:58.332505Z",
"structure_string": "Ba2 Ca2 Mg12\n1.0\n5.467928 0.000000 0.000000\n0.000000 7.052869 0.000000\n0.000000 0.000000 12.226824\nBa Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.159479 Ba\n0.500000 0.000000 0.659479 Ba\n0.000000 0.500000 0.345477 Ca\n0.000000 0.000000 0.845477 Ca\n0.000000 0.765064 0.081602 Mg\n0.000000 0.234936 0.081602 Mg\n0.000000 0.000000 0.333759 Mg\n0.500000 0.251574 0.417577 Mg\n0.500000 0.748426 0.417577 Mg\n0.500000 0.000000 0.162928 Mg\n0.000000 0.265064 0.581602 Mg\n0.000000 0.734936 0.581602 Mg\n0.000000 0.500000 0.833759 Mg\n0.500000 0.751574 0.917577 Mg\n0.500000 0.248426 0.917577 Mg\n0.500000 0.500000 0.662928 Mg\n",
"nsites": 16,
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"elements": [
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],
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"volume": 471.5223308931172,
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"formula_full": "Ba2 Ca2 Mg12",
"formula_reduced": "BaCaMg6",
"formula_anonymous": "ABC6",
"energy": -25.72157081,
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"spacegroup": 38
},
{
"id": "mp-1094633",
"created_at": "2022-09-04T14:39:58.336653Z",
"structure_string": "Mg3 Ga1\n1.0\n0.000000 3.490181 3.490181\n3.490181 0.000000 3.490181\n3.490181 3.490181 0.000000\nMg Ga\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ga\n",
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 2.785547013152739,
"density_atomic": 0.047042039884463996,
"volume": 85.03032627462721,
"volume_molar": 12.801614842363287,
"formula_full": "Mg3 Ga1",
"formula_reduced": "Mg3Ga",
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"updated_at": "2021-11-28T01:34:55.028000Z",
"spacegroup": 225
},
{
"id": "mp-1249626",
"created_at": "2022-09-04T14:39:58.338407Z",
"structure_string": "Na8 Al8 Si16 H16 O56\n1.0\n11.407109 0.044183 -3.949966\n-5.698586 9.817031 -4.107453\n0.081205 -0.087631 12.037994\nNa Al Si H O\n8 8 16 16 56\ndirect\n0.075361 0.259301 0.860112 Na\n0.118091 0.368015 0.249579 Na\n0.398375 0.714315 0.639275 Na\n0.401704 0.151519 0.749907 Na\n0.598296 0.848481 0.250093 Na\n0.601625 0.285685 0.360725 Na\n0.881909 0.631985 0.750421 Na\n0.924639 0.740699 0.139888 Na\n0.209891 0.748427 0.780180 Al\n0.031839 0.070375 0.280467 Al\n0.284589 0.574942 0.037188 Al\n0.537618 0.747220 0.462938 Al\n0.462382 0.252780 0.537062 Al\n0.715411 0.425058 0.962812 Al\n0.968161 0.929625 0.719533 Al\n0.790109 0.251573 0.219820 Al\n0.077397 0.790852 0.537550 Si\n0.027447 0.461946 0.746855 Si\n0.206755 0.963646 0.429643 Si\n0.466051 0.723034 0.929591 Si\n0.257787 0.715407 0.304860 Si\n0.253014 0.039562 0.962351 Si\n0.589437 0.547140 0.804892 Si\n0.284848 0.219311 0.246800 Si\n0.715152 0.780689 0.753200 Si\n0.410563 0.452860 0.195108 Si\n0.746986 0.960438 0.037649 Si\n0.742213 0.284593 0.695140 Si\n0.533949 0.276966 0.070409 Si\n0.793245 0.036354 0.570357 Si\n0.972553 0.538054 0.253145 Si\n0.922603 0.209148 0.462450 Si\n0.101933 0.831118 0.017639 H\n0.346646 0.897373 0.675312 H\n0.186069 0.414209 0.516358 H\n0.312447 0.327074 0.889928 H\n0.018718 0.143316 0.006998 H\n0.437248 0.922192 0.610118 H\n0.222291 0.171274 0.824796 H\n0.135062 0.509561 0.491321 H\n0.864938 0.490439 0.508679 H\n0.777709 0.828726 0.175204 H\n0.562752 0.077808 0.389882 H\n0.981282 0.856684 0.993002 H\n0.687553 0.672926 0.110072 H\n0.813931 0.585791 0.483642 H\n0.653354 0.102627 0.324688 H\n0.898067 0.168882 0.982361 H\n0.215628 0.882446 0.905678 O\n0.071620 0.599132 0.737162 O\n0.084760 0.966212 0.325263 O\n0.127531 0.478069 0.885745 O\n0.167859 0.927858 0.537759 O\n0.184951 0.763560 0.632885 O\n0.014589 0.338881 0.619185 O\n0.007847 0.789532 0.997591 O\n0.130550 0.051970 0.866971 O\n0.124543 0.579465 0.269149 O\n0.023266 0.190008 0.406047 O\n0.358915 0.740436 0.825163 O\n0.221300 0.838523 0.335481 O\n0.258756 0.241159 0.801671 O\n0.439669 0.956958 0.698348 O\n0.207635 0.488721 0.496967 O\n0.283203 0.682418 0.177099 O\n0.496891 0.614213 0.835410 O\n0.387031 0.754004 0.441108 O\n0.138266 0.165816 0.237755 O\n0.390008 0.129930 0.962503 O\n0.347173 0.107214 0.523413 O\n0.720447 0.896006 0.881081 O\n0.592050 0.741649 0.614414 O\n0.494689 0.394083 0.676873 O\n0.310054 0.355051 0.230376 O\n0.313188 0.446140 0.058928 O\n0.416470 0.676561 0.023545 O\n0.583530 0.323439 0.976455 O\n0.686812 0.553860 0.941072 O\n0.689946 0.644949 0.769624 O\n0.505311 0.605917 0.323127 O\n0.407950 0.258351 0.385586 O\n0.279553 0.103994 0.118919 O\n0.652827 0.892786 0.476587 O\n0.609992 0.870070 0.037497 O\n0.861734 0.834184 0.762245 O\n0.612969 0.245996 0.558892 O\n0.503109 0.385787 0.164590 O\n0.716797 0.317582 0.822901 O\n0.792365 0.511279 0.503033 O\n0.560331 0.043042 0.301652 O\n0.741244 0.758841 0.198329 O\n0.778700 0.161477 0.664519 O\n0.641085 0.259564 0.174837 O\n0.976734 0.809992 0.593953 O\n0.875457 0.420535 0.730852 O\n0.869450 0.948030 0.133029 O\n0.992153 0.210468 0.002409 O\n0.985411 0.661119 0.380815 O\n0.815049 0.236440 0.367115 O\n0.832141 0.072142 0.462241 O\n0.872469 0.521931 0.114255 O\n0.915240 0.033788 0.674737 O\n0.928380 0.400868 0.262838 O\n0.784372 0.117554 0.094322 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.169341057004601,
"density_atomic": 0.07714282412805423,
"volume": 1348.1487251149097,
"volume_molar": 7.806482103900513,
"formula_full": "Na8 Al8 Si16 H16 O56",
"formula_reduced": "NaAlSi2H2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -742.88025822,
"energy_per_atom": -7.143079405961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -704.40825822,
"band_gap": 4.7248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.089000Z",
"spacegroup": 15
},
{
"id": "mp-1175101",
"created_at": "2022-09-04T14:39:58.365998Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.920883 0.000000 0.000000\n0.000000 5.080922 0.000000\n0.000000 0.334052 14.564527\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.003448 0.496088 Li\n0.500000 0.835190 0.162429 Li\n0.000000 0.650032 0.847127 Li\n0.000000 0.351660 0.156224 Li\n0.500000 0.168349 0.843698 Li\n0.500000 0.497642 0.494380 Li\n0.500000 0.499455 0.000263 Li\n0.000000 0.000221 0.000447 Mn\n0.500000 0.831926 0.666468 Mn\n0.000000 0.668971 0.332074 Co\n0.000000 0.332423 0.667675 Co\n0.500000 0.168718 0.332164 Co\n0.000000 0.988323 0.258180 O\n0.500000 0.850241 0.926720 O\n0.000000 0.693313 0.591282 O\n0.000000 0.307384 0.920044 O\n0.500000 0.158180 0.593568 O\n0.500000 0.485885 0.256409 O\n0.000000 0.967766 0.740194 O\n0.500000 0.843957 0.411066 O\n0.000000 0.693082 0.078660 O\n0.000000 0.345324 0.412191 O\n0.500000 0.149823 0.073279 O\n0.500000 0.508686 0.739370 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.050579138905777,
"density_atomic": 0.11103455792821465,
"volume": 216.14892199162287,
"volume_molar": 5.4236634723158845,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.16142668,
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"updated_at": "2021-11-28T01:34:44.639000Z",
"spacegroup": 6
}
]
}