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{
"id": "mp-1179530",
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"structure_string": "Sm3 In3 Cu3\n1.0\n3.782216 -6.550990 0.000000\n3.782216 6.550990 0.000000\n0.000000 0.000000 3.997392\nSm In Cu\n3 3 3\ndirect\n0.411534 0.411534 0.500000 Sm\n0.588466 0.000000 0.500000 Sm\n0.000000 0.588466 0.500000 Sm\n0.749143 0.749143 0.000000 In\n0.250857 0.000000 0.000000 In\n0.000000 0.250857 0.000000 In\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
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{
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"formula_full": "Ba8 V4 O16",
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"updated_at": "2021-11-28T01:38:29.240000Z",
"spacegroup": 14
},
{
"id": "mp-1211345",
"created_at": "2022-09-04T14:48:07.299030Z",
"structure_string": "Ni1 Sn3 Cl6 O6\n1.0\n-3.756777 -7.251559 1.382671\n-1.900973 5.488533 -0.908509\n0.929689 1.008201 -10.619958\nNi Sn Cl O\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.698631 0.000891 0.489199 Cl\n0.301369 0.999109 0.510801 Cl\n0.400051 0.536844 0.765526 Cl\n0.599949 0.463156 0.234474 Cl\n0.804680 0.533984 0.698253 Cl\n0.195320 0.466016 0.301747 Cl\n0.984958 0.509957 0.799780 O\n0.015042 0.490043 0.200220 O\n0.776673 0.564554 0.978717 O\n0.223327 0.435446 0.021283 O\n0.784178 0.999433 0.004825 O\n0.215822 0.000567 0.995175 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.3527644622823587,
"density_atomic": 0.04464909954165234,
"volume": 358.3498920302724,
"volume_molar": 13.487709319606891,
"formula_full": "Ni1 Sn3 Cl6 O6",
"formula_reduced": "NiSn3(ClO)6",
"formula_anonymous": "AB3C6D6",
"energy": -73.67120713,
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"spacegroup": 2
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{
"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,
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 4.058398988664548,
"density_atomic": 0.09367741407916341,
"volume": 597.7961769170572,
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"formula_full": "Li8 Fe16 O32",
"formula_reduced": "Li(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -401.66545714,
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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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"W",
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],
"chemical_system": "O-Si-W-Zn",
"density": 5.395620392017943,
"density_atomic": 0.08094633278432914,
"volume": 247.0772833315052,
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"formula_full": "Zn2 Si4 W2 O12",
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"energy": -155.91647176,
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{
"id": "mp-29339",
"created_at": "2022-09-04T14:48:07.302111Z",
"structure_string": "Lu1 Nb6 Cl18\n1.0\n8.948260 -4.751642 0.000000\n8.948260 4.751642 0.000000\n6.425077 0.000000 7.833763\nLu Nb Cl\n1 6 18\ndirect\n0.000000 0.000000 0.000000 Lu\n0.407535 0.298330 0.651307 Nb\n0.348693 0.592465 0.701670 Nb\n0.701670 0.348693 0.592465 Nb\n0.298330 0.651307 0.407535 Nb\n0.651307 0.407535 0.298330 Nb\n0.592465 0.701670 0.348693 Nb\n0.569149 0.160091 0.441549 Cl\n0.223420 0.369238 0.910696 Cl\n0.910696 0.223420 0.369238 Cl\n0.369238 0.910696 0.223420 Cl\n0.776580 0.630762 0.089304 Cl\n0.089304 0.776580 0.630762 Cl\n0.707338 0.959715 0.157136 Cl\n0.959715 0.157136 0.707338 Cl\n0.157136 0.707338 0.959715 Cl\n0.292662 0.040285 0.842864 Cl\n0.040285 0.842864 0.292662 Cl\n0.842864 0.292662 0.040285 Cl\n0.558451 0.430851 0.839909 Cl\n0.160091 0.441549 0.569149 Cl\n0.441549 0.569149 0.160091 Cl\n0.430851 0.839909 0.558451 Cl\n0.839909 0.558451 0.430851 Cl\n0.630762 0.089304 0.776580 Cl\n",
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"volume": 666.1664106045782,
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"formula_full": "Lu1 Nb6 Cl18",
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"spacegroup": 148
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{
"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,
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"formula_full": "Li4 Fe4 P4 O16",
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{
"id": "mp-1183428",
"created_at": "2022-09-04T14:48:07.309199Z",
"structure_string": "Be1 Ga3\n1.0\n-2.043620 2.043620 3.790685\n2.043620 -2.043620 3.790685\n2.043620 2.043620 -3.790685\nBe Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n",
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"spacegroup": 139
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{
"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",
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"formula_full": "Ba2 Sr2 La8 O16",
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"energy": -226.10371149,
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{
"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,
"nelements": 3,
"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,
"energy_per_atom": -6.3279510710714275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.19062999,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0304848,
"is_theoretical": true,
"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,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.698034631912383,
"density_atomic": 0.1158411873115446,
"volume": 138.12013128775536,
"volume_molar": 5.198617952528393,
"formula_full": "Li4 Co1 Ni3 O8",
"formula_reduced": "Li4CoNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -96.61676949,
"energy_per_atom": -6.038548093125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.85976949,
"band_gap": 0.0727999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9974244,
"is_theoretical": true,
"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,
"nelements": 3,
"elements": [
"Cd",
"Ru",
"O"
],
"chemical_system": "Cd-O-Ru",
"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,
"energy_per_atom": -6.094784726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.41292363,
"band_gap": 0.0,
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"total_magnetization": 2.1207008,
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"updated_at": "2021-11-28T01:38:27.342000Z",
"spacegroup": 221
}
]
}