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{
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"results": [
{
"id": "mp-1178122",
"created_at": "2022-09-04T14:48:07.300321Z",
"structure_string": "Li8 Fe16 O32\n1.0\n5.953617 -5.959705 0.000000\n5.953617 5.959705 0.000000\n-0.012181 0.000000 8.423983\nLi Fe O\n8 16 32\ndirect\n0.879446 0.879446 0.879446 Li\n0.752187 0.748630 0.253358 Li\n0.748630 0.253358 0.752187 Li\n0.622821 0.125252 0.378450 Li\n0.378450 0.622821 0.125252 Li\n0.253358 0.752187 0.748630 Li\n0.251585 0.251585 0.251585 Li\n0.125252 0.378450 0.622821 Li\n0.000742 0.495305 0.007572 Fe\n0.887122 0.622363 0.631184 Fe\n0.880210 0.374958 0.387818 Fe\n0.878431 0.116418 0.125234 Fe\n0.631184 0.887122 0.622363 Fe\n0.622363 0.631184 0.887122 Fe\n0.617180 0.378077 0.128763 Fe\n0.504381 0.504381 0.504381 Fe\n0.495305 0.007572 0.000742 Fe\n0.387818 0.880210 0.374958 Fe\n0.378077 0.128763 0.617180 Fe\n0.374958 0.387818 0.880210 Fe\n0.128763 0.617180 0.378077 Fe\n0.125234 0.878431 0.116418 Fe\n0.116418 0.125234 0.878431 Fe\n0.007572 0.000742 0.495305 Fe\n0.895232 0.127505 0.890799 O\n0.890799 0.895232 0.127505 O\n0.888825 0.612993 0.390152 O\n0.877358 0.387182 0.610360 O\n0.881631 0.137720 0.369273 O\n0.863658 0.363009 0.141463 O\n0.872427 0.621073 0.868774 O\n0.868774 0.872427 0.621073 O\n0.636731 0.140423 0.126273 O\n0.636977 0.380167 0.364516 O\n0.638010 0.638010 0.638010 O\n0.621073 0.868774 0.872427 O\n0.625630 0.602781 0.116251 O\n0.612993 0.390152 0.888825 O\n0.602781 0.116251 0.625630 O\n0.610360 0.877358 0.387182 O\n0.395972 0.373173 0.116325 O\n0.387182 0.610360 0.877358 O\n0.390152 0.888825 0.612993 O\n0.373173 0.116325 0.395972 O\n0.380167 0.364516 0.636977 O\n0.363009 0.141463 0.863658 O\n0.369273 0.881631 0.137720 O\n0.364516 0.636977 0.380167 O\n0.137720 0.369273 0.881631 O\n0.140423 0.126273 0.636731 O\n0.141463 0.863658 0.363009 O\n0.126273 0.636731 0.140423 O\n0.127505 0.890799 0.895232 O\n0.116633 0.116633 0.116633 O\n0.116325 0.395972 0.373173 O\n0.116251 0.625630 0.602781 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.058398988664548,
"density_atomic": 0.09367741407916341,
"volume": 597.7961769170572,
"volume_molar": 6.428594148543539,
"formula_full": "Li8 Fe16 O32",
"formula_reduced": "Li(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -401.66545714,
"energy_per_atom": -7.172597448928571,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:25.692000Z",
"spacegroup": 146
},
{
"id": "mp-1163919",
"created_at": "2022-09-04T14:48:07.301520Z",
"structure_string": "Zn2 Si4 W2 O12\n1.0\n4.705219 5.018263 0.000000\n-4.705219 5.018263 0.000000\n0.000000 1.704187 5.232022\nZn Si W O\n2 4 2 12\ndirect\n0.715387 0.284613 0.750000 Zn\n0.284613 0.715387 0.250000 Zn\n0.378819 0.212886 0.246323 Si\n0.787114 0.621181 0.253677 Si\n0.212886 0.378819 0.746323 Si\n0.621181 0.787114 0.753677 Si\n0.897130 0.102870 0.250000 W\n0.102870 0.897130 0.750000 W\n0.361707 0.332583 0.481029 O\n0.667417 0.638293 0.018971 O\n0.638293 0.667417 0.518971 O\n0.332583 0.361707 0.981029 O\n0.602811 0.124528 0.172815 O\n0.875472 0.397189 0.327185 O\n0.397189 0.875472 0.827185 O\n0.124528 0.602811 0.672815 O\n0.044640 0.197050 0.845501 O\n0.802950 0.955360 0.654499 O\n0.197050 0.044640 0.345501 O\n0.955360 0.802950 0.154499 O\n",
"nsites": 20,
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"elements": [
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"Si",
"W",
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],
"chemical_system": "O-Si-W-Zn",
"density": 5.395620392017943,
"density_atomic": 0.08094633278432914,
"volume": 247.0772833315052,
"volume_molar": 7.439670894103631,
"formula_full": "Zn2 Si4 W2 O12",
"formula_reduced": "ZnSi2WO6",
"formula_anonymous": "ABC2D6",
"energy": -155.91647176,
"energy_per_atom": -7.795823588,
"energy_above_hull": null,
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"energy_uncorrected": -138.79647176,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.121000Z",
"spacegroup": 15
},
{
"id": "mp-758921",
"created_at": "2022-09-04T14:48:07.304642Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.208202 0.464092 -0.113150\n0.994695 7.767396 -0.482887\n0.011239 -0.195697 8.371612\nLi Fe P O\n4 4 4 16\ndirect\n0.269872 0.184966 0.897422 Li\n0.316829 0.672831 0.570455 Li\n0.683168 0.327174 0.429558 Li\n0.730093 0.815023 0.102585 Li\n0.166811 0.948936 0.301242 Fe\n0.179232 0.445221 0.224261 Fe\n0.820875 0.554813 0.775698 Fe\n0.833194 0.051073 0.698754 Fe\n0.242422 0.281638 0.563241 P\n0.234619 0.791693 0.914150 P\n0.765380 0.208292 0.085857 P\n0.757580 0.718370 0.436752 P\n0.064627 0.168856 0.472709 O\n0.014961 0.285165 0.070110 O\n0.118349 0.343591 0.731313 O\n0.262880 0.439919 0.467363 O\n0.162597 0.963562 0.826639 O\n0.436700 0.657492 0.808374 O\n0.351859 0.829463 0.081590 O\n0.527477 0.179612 0.579632 O\n0.472516 0.820400 0.420376 O\n0.648122 0.170511 0.918425 O\n0.563291 0.342485 0.191633 O\n0.837401 0.036428 0.173363 O\n0.737124 0.560086 0.532636 O\n0.881632 0.656408 0.268682 O\n0.985010 0.714836 0.929896 O\n0.935377 0.831154 0.527286 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.134089554517953,
"density_atomic": 0.08374727970408546,
"volume": 334.339217929655,
"volume_molar": 7.190849399859636,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.63451428,
"energy_per_atom": -7.522661224285714,
"energy_above_hull": null,
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"energy_uncorrected": -190.61851428,
"band_gap": 3.5929,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.946000Z",
"spacegroup": 2
},
{
"id": "mp-1227776",
"created_at": "2022-09-04T14:48:07.315613Z",
"structure_string": "Ba2 Sr2 La8 O16\n1.0\n3.677719 0.000000 0.000000\n0.000000 10.619860 0.000000\n0.000000 0.000000 12.608902\nBa Sr La O\n2 2 8 16\ndirect\n0.500000 0.751842 0.604160 Ba\n0.500000 0.251842 0.395840 Ba\n0.000000 0.248358 0.897403 Sr\n0.000000 0.748358 0.102597 Sr\n0.500000 0.086687 0.640914 La\n0.500000 0.586687 0.359086 La\n0.000000 0.916337 0.864149 La\n0.000000 0.416337 0.135851 La\n0.500000 0.071931 0.132165 La\n0.500000 0.571931 0.867835 La\n0.000000 0.925581 0.362702 La\n0.000000 0.425581 0.637298 La\n0.500000 0.987000 0.467147 O\n0.500000 0.487000 0.532853 O\n0.000000 0.011609 0.031356 O\n0.000000 0.511609 0.968644 O\n0.500000 0.284184 0.060309 O\n0.500000 0.784184 0.939691 O\n0.000000 0.715446 0.430958 O\n0.000000 0.215446 0.569042 O\n0.500000 0.073239 0.830984 O\n0.500000 0.573239 0.169016 O\n0.000000 0.934360 0.675352 O\n0.000000 0.434360 0.324648 O\n0.500000 0.365888 0.770664 O\n0.500000 0.865888 0.229336 O\n0.000000 0.627535 0.736123 O\n0.000000 0.127535 0.263877 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Sr",
"La",
"O"
],
"chemical_system": "Ba-La-O-Sr",
"density": 6.127171717994599,
"density_atomic": 0.05685693273598078,
"volume": 492.46413150740995,
"volume_molar": 10.591743997102762,
"formula_full": "Ba2 Sr2 La8 O16",
"formula_reduced": "BaSrLa4O8",
"formula_anonymous": "ABC4D8",
"energy": -226.10371149,
"energy_per_atom": -8.075132553214285,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:24.782000Z",
"spacegroup": 26
},
{
"id": "mp-1096811",
"created_at": "2022-09-04T14:48:07.317318Z",
"structure_string": "Al4 Bi8 O16\n1.0\n8.376554 0.000000 0.000000\n0.000000 8.376554 0.000000\n0.000000 0.000000 6.294657\nAl Bi O\n4 8 16\ndirect\n0.000000 0.500000 0.069117 Al\n0.500000 0.000000 0.430883 Al\n0.500000 0.000000 0.930883 Al\n0.000000 0.500000 0.569117 Al\n0.666682 0.666682 0.250000 Bi\n0.166682 0.833318 0.250000 Bi\n0.833318 0.166682 0.250000 Bi\n0.333318 0.333318 0.250000 Bi\n0.833318 0.833318 0.750000 Bi\n0.333318 0.666682 0.750000 Bi\n0.666682 0.333318 0.750000 Bi\n0.166682 0.166682 0.750000 Bi\n0.598810 0.800739 0.915841 O\n0.300739 0.901190 0.915841 O\n0.699261 0.098810 0.915841 O\n0.401190 0.199261 0.915841 O\n0.901190 0.300739 0.584159 O\n0.098810 0.699261 0.584159 O\n0.800739 0.598810 0.584159 O\n0.199261 0.401190 0.584159 O\n0.901190 0.699261 0.084159 O\n0.199261 0.598810 0.084159 O\n0.800739 0.401190 0.084159 O\n0.098810 0.300739 0.084159 O\n0.598810 0.199261 0.415841 O\n0.401190 0.800739 0.415841 O\n0.699261 0.901190 0.415841 O\n0.300739 0.098810 0.415841 O\n",
"nsites": 28,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 7.653723463323321,
"density_atomic": 0.06339502481152548,
"volume": 441.6750381160744,
"volume_molar": 9.499390177547733,
"formula_full": "Al4 Bi8 O16",
"formula_reduced": "Al(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -177.18262998999998,
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"updated_at": "2021-11-28T01:38:25.943000Z",
"spacegroup": 130
},
{
"id": "mp-867640",
"created_at": "2022-09-04T14:48:07.320419Z",
"structure_string": "Li4 Co1 Ni3 O8\n1.0\n-0.038813 -5.794693 -0.020818\n-2.784745 -2.893491 -4.219881\n2.998293 -2.857935 -4.036418\nLi Co Ni O\n4 1 3 8\ndirect\n0.499982 0.500006 0.499999 Li\n0.000017 0.499995 0.499997 Li\n0.499990 0.000007 0.500011 Li\n0.999999 0.999993 0.499993 Li\n0.999998 0.000005 0.999994 Co\n0.000010 0.499987 0.999996 Ni\n0.500000 0.499994 0.000001 Ni\n0.499997 0.999998 0.000013 Ni\n0.758885 0.779611 0.219341 O\n0.231058 0.760756 0.245365 O\n0.760933 0.240924 0.220404 O\n0.282676 0.253536 0.211230 O\n0.717336 0.746466 0.788765 O\n0.239065 0.759084 0.779582 O\n0.768953 0.239244 0.754619 O\n0.241117 0.220389 0.780670 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.698034631912383,
"density_atomic": 0.1158411873115446,
"volume": 138.12013128775536,
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"formula_full": "Li4 Co1 Ni3 O8",
"formula_reduced": "Li4CoNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -96.61676949,
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"updated_at": "2021-11-28T01:38:25.492000Z",
"spacegroup": 12
},
{
"id": "mp-1016849",
"created_at": "2022-09-04T14:48:07.323150Z",
"structure_string": "Cd1 Ru1 O3\n1.0\n3.928223 0.000000 0.000000\n0.000000 3.928223 0.000000\n0.000000 0.000000 3.928223\nCd Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.1630476902911004,
"density_atomic": 0.08248625794409857,
"volume": 60.61615746211363,
"volume_molar": 7.300780651343452,
"formula_full": "Cd1 Ru1 O3",
"formula_reduced": "CdRuO3",
"formula_anonymous": "ABC3",
"energy": -30.47392363,
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"updated_at": "2021-11-28T01:38:27.342000Z",
"spacegroup": 221
},
{
"id": "mp-1201732",
"created_at": "2022-09-04T14:48:07.326886Z",
"structure_string": "Pr2 Fe2 H16 C12 N12 O8\n1.0\n3.932854 -6.881385 0.000000\n3.932854 6.881385 0.000000\n0.000000 0.000000 14.413955\nPr Fe H C N O\n2 2 16 12 12 8\ndirect\n0.823969 0.176031 0.250000 Pr\n0.176031 0.823969 0.750000 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.187919 0.812081 0.046065 H\n0.812081 0.187919 0.953935 H\n0.187919 0.812081 0.453935 H\n0.812081 0.187919 0.546065 H\n0.087603 0.912397 0.095748 H\n0.912397 0.087603 0.904252 H\n0.087603 0.912397 0.404252 H\n0.912397 0.087603 0.595748 H\n0.376570 0.977698 0.195086 H\n0.977698 0.376570 0.804914 H\n0.376570 0.977698 0.304914 H\n0.977698 0.376570 0.695086 H\n0.623430 0.022302 0.804914 H\n0.022302 0.623430 0.195086 H\n0.623430 0.022302 0.695086 H\n0.022302 0.623430 0.304914 H\n0.350972 0.256389 0.905416 C\n0.256389 0.350972 0.094584 C\n0.350972 0.256389 0.594584 C\n0.256389 0.350972 0.405416 C\n0.649028 0.743611 0.094584 C\n0.743611 0.649028 0.905416 C\n0.649028 0.743611 0.405416 C\n0.743611 0.649028 0.594584 C\n0.644283 0.355717 0.060546 C\n0.355717 0.644283 0.939454 C\n0.644283 0.355717 0.439454 C\n0.355717 0.644283 0.560546 C\n0.724640 0.881670 0.142563 N\n0.881670 0.724640 0.857437 N\n0.724640 0.881670 0.357437 N\n0.881670 0.724640 0.642563 N\n0.275360 0.118330 0.857437 N\n0.118330 0.275360 0.142563 N\n0.275360 0.118330 0.642563 N\n0.118330 0.275360 0.357437 N\n0.719451 0.280549 0.098769 N\n0.280549 0.719451 0.901231 N\n0.719451 0.280549 0.401231 N\n0.280549 0.719451 0.598769 N\n0.157527 0.842473 0.107526 O\n0.842473 0.157527 0.892474 O\n0.157527 0.842473 0.392474 O\n0.842473 0.157527 0.607526 O\n0.462036 0.027184 0.250000 O\n0.027184 0.462036 0.750000 O\n0.537964 0.972816 0.750000 O\n0.972816 0.537964 0.250000 O\n",
"nsites": 52,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Pr",
"density": 1.808787538256424,
"density_atomic": 0.06665097476675047,
"volume": 780.1836384535629,
"volume_molar": 9.035337864262125,
"formula_full": "Pr2 Fe2 H16 C12 N12 O8",
"formula_reduced": "PrFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -360.138058,
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"updated_at": "2021-11-28T01:38:28.967000Z",
"spacegroup": 63
},
{
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{
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{
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{
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"structure_string": "Na12 Mn4 B8 S2 O32\n1.0\n0.000000 6.953954 6.953954\n6.953954 0.000000 6.953954\n6.953954 6.953954 0.000000\nNa Mn B S O\n12 4 8 2 32\ndirect\n0.967646 0.967646 0.532354 Na\n0.717646 0.282354 0.282354 Na\n0.967646 0.532354 0.967646 Na\n0.532354 0.967646 0.532354 Na\n0.717646 0.717646 0.282354 Na\n0.282354 0.717646 0.717646 Na\n0.532354 0.532354 0.967646 Na\n0.967646 0.532354 0.532354 Na\n0.717646 0.282354 0.717646 Na\n0.282354 0.717646 0.282354 Na\n0.532354 0.967646 0.967646 Na\n0.282354 0.282354 0.717646 Na\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.336054 0.991837 0.336054 B\n0.991837 0.336054 0.336054 B\n0.336054 0.336054 0.991837 B\n0.336054 0.336054 0.336054 B\n0.913946 0.913946 0.913946 B\n0.258163 0.913946 0.913946 B\n0.913946 0.913946 0.258163 B\n0.913946 0.258163 0.913946 B\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.942513 0.033971 0.265272 O\n0.758243 0.265272 0.033971 O\n0.216029 0.984728 0.307487 O\n0.307487 0.984728 0.491757 O\n0.687866 0.687866 0.687866 O\n0.984728 0.307487 0.216029 O\n0.984728 0.216029 0.491757 O\n0.687866 0.687866 0.936401 O\n0.936401 0.687866 0.687866 O\n0.491757 0.307487 0.984728 O\n0.216029 0.491757 0.984728 O\n0.687866 0.936401 0.687866 O\n0.491757 0.216029 0.307487 O\n0.984728 0.491757 0.307487 O\n0.216029 0.307487 0.491757 O\n0.942513 0.758243 0.033971 O\n0.307487 0.491757 0.216029 O\n0.033971 0.942513 0.758243 O\n0.265272 0.758243 0.942513 O\n0.758243 0.033971 0.942513 O\n0.562134 0.313599 0.562134 O\n0.033971 0.758243 0.265272 O\n0.758243 0.942513 0.265272 O\n0.562134 0.562134 0.313599 O\n0.313599 0.562134 0.562134 O\n0.265272 0.033971 0.758243 O\n0.265272 0.942513 0.033971 O\n0.562134 0.562134 0.562134 O\n0.942513 0.265272 0.758243 O\n0.033971 0.265272 0.942513 O\n0.491757 0.984728 0.216029 O\n0.307487 0.216029 0.984728 O\n",
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}