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{
"id": "mp-771193",
"created_at": "2022-09-04T14:47:34.227326Z",
"structure_string": "Ba12 Y8 O24\n1.0\n3.594331 0.000000 0.000000\n0.000000 12.526167 0.000000\n0.000000 0.000000 18.155773\nBa Y O\n12 8 24\ndirect\n0.500000 0.104404 0.845815 Ba\n0.500000 0.133976 0.447841 Ba\n0.500000 0.151410 0.232740 Ba\n0.500000 0.348590 0.732740 Ba\n0.500000 0.366024 0.947841 Ba\n0.500000 0.395596 0.345815 Ba\n0.500000 0.604404 0.654185 Ba\n0.500000 0.633976 0.052159 Ba\n0.500000 0.651410 0.267260 Ba\n0.500000 0.848590 0.767260 Ba\n0.500000 0.866024 0.552159 Ba\n0.500000 0.895596 0.154185 Ba\n0.000000 0.113250 0.638605 Y\n0.000000 0.128854 0.040815 Y\n0.000000 0.371146 0.540815 Y\n0.000000 0.386750 0.138605 Y\n0.000000 0.613250 0.861395 Y\n0.000000 0.628854 0.459185 Y\n0.000000 0.871146 0.959185 Y\n0.000000 0.886750 0.361395 Y\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.987910 0.338974 O\n0.000000 0.056549 0.152026 O\n0.000000 0.194073 0.741905 O\n0.500000 0.246479 0.582987 O\n0.000000 0.208741 0.932077 O\n0.000000 0.291259 0.432077 O\n0.500000 0.253521 0.082987 O\n0.000000 0.305927 0.241905 O\n0.000000 0.443451 0.652026 O\n0.500000 0.512090 0.838974 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.487910 0.161026 O\n0.000000 0.556549 0.347974 O\n0.000000 0.694073 0.758095 O\n0.500000 0.746479 0.917013 O\n0.000000 0.708741 0.567923 O\n0.000000 0.791259 0.067923 O\n0.500000 0.753521 0.417013 O\n0.000000 0.805927 0.258095 O\n0.000000 0.943451 0.847974 O\n0.500000 0.012090 0.661026 O\n",
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"elements": [
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],
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"density_atomic": 0.0538271847764896,
"volume": 817.4308238988216,
"volume_molar": 11.187917007003351,
"formula_full": "Ba12 Y8 O24",
"formula_reduced": "Ba3Y2O6",
"formula_anonymous": "A2B3C6",
"energy": -337.01112228,
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"energy_uncorrected": -320.52312228,
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"updated_at": "2021-11-28T01:38:15.531000Z",
"spacegroup": 55
},
{
"id": "mp-1192807",
"created_at": "2022-09-04T14:47:34.257091Z",
"structure_string": "Cu4 Te4 Pb2 Cl4 O12\n1.0\n7.342280 0.000000 0.000000\n0.000000 7.329504 0.000000\n0.000000 0.926318 8.353399\nCu Te Pb Cl O\n4 4 2 4 12\ndirect\n0.909456 0.361856 0.911830 Cu\n0.409456 0.638144 0.088170 Cu\n0.391585 0.319072 0.412497 Cu\n0.891585 0.680928 0.587503 Cu\n0.541579 0.872180 0.388007 Te\n0.041579 0.127820 0.611993 Te\n0.770792 0.353376 0.233290 Te\n0.270792 0.646624 0.766710 Te\n0.400037 0.126407 0.938992 Pb\n0.900037 0.873593 0.061008 Pb\n0.175718 0.550814 0.378595 Cl\n0.675718 0.449186 0.621405 Cl\n0.158217 0.107978 0.228254 Cl\n0.658217 0.892022 0.771746 Cl\n0.529007 0.460179 0.242201 O\n0.029007 0.539821 0.757799 O\n0.525207 0.854348 0.163108 O\n0.025207 0.145652 0.836892 O\n0.582247 0.131722 0.376333 O\n0.082247 0.868278 0.623667 O\n0.745047 0.204141 0.057881 O\n0.245047 0.795859 0.942119 O\n0.791304 0.808513 0.391625 O\n0.291304 0.191487 0.608375 O\n0.849104 0.537141 0.063481 O\n0.349104 0.462859 0.936519 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Cu",
"Te",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Pb-Te",
"density": 5.588028898500582,
"density_atomic": 0.05783684489487485,
"volume": 449.54042785802034,
"volume_molar": 10.412291284121629,
"formula_full": "Cu4 Te4 Pb2 Cl4 O12",
"formula_reduced": "Cu2Te2Pb(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -137.38743528,
"energy_per_atom": -5.284132126153846,
"energy_above_hull": null,
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"energy_uncorrected": -126.68743528000002,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:14.169000Z",
"spacegroup": 4
},
{
"id": "mp-1046883",
"created_at": "2022-09-04T14:47:34.284431Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n0.000000 4.832305 4.832305\n4.832305 0.000000 4.832305\n4.832305 4.832305 0.000000\nMg Bi O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.375581 0.873256 0.375581 O\n0.375581 0.375581 0.375581 O\n0.873256 0.375581 0.375581 O\n0.874419 0.874419 0.376744 O\n0.376744 0.874419 0.874419 O\n0.874419 0.874419 0.874419 O\n0.375581 0.375581 0.873256 O\n0.874419 0.376744 0.874419 O\n",
"nsites": 14,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.450108807138764,
"density_atomic": 0.06203474861225786,
"volume": 225.6799666829575,
"volume_molar": 9.707689471977718,
"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -84.27052288,
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"energy_above_hull": null,
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"energy_uncorrected": -78.77452288,
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"total_magnetization": 7.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.201000Z",
"spacegroup": 227
},
{
"id": "mp-1190809",
"created_at": "2022-09-04T14:47:34.320572Z",
"structure_string": "Li16 Te2 N4\n1.0\n-3.609002 3.609002 5.129480\n3.609002 -3.609002 5.129480\n3.609002 3.609002 -5.129480\nLi Te N\n16 2 4\ndirect\n0.916507 0.485512 0.057951 Li\n0.427561 0.858556 0.942049 Li\n0.235512 0.166507 0.557951 Li\n0.608556 0.677561 0.442049 Li\n0.916507 0.858556 0.430996 Li\n0.427561 0.485512 0.569004 Li\n0.235512 0.677561 0.069004 Li\n0.608556 0.166507 0.930996 Li\n0.058515 0.403918 0.345403 Li\n0.058515 0.713113 0.654597 Li\n0.153918 0.308515 0.845403 Li\n0.463113 0.308515 0.154597 Li\n0.291294 0.791294 0.500000 Li\n0.541294 0.541294 0.000000 Li\n0.872784 0.372784 0.500000 Li\n0.122784 0.122784 0.000000 Li\n0.853237 0.853237 0.000000 Te\n0.603237 0.103237 0.500000 Te\n0.249909 0.480665 0.230756 N\n0.249909 0.019153 0.769244 N\n0.230665 0.499909 0.730756 N\n0.769153 0.499909 0.269244 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Te",
"N"
],
"chemical_system": "Li-N-Te",
"density": 2.6238856983033654,
"density_atomic": 0.08232184650037287,
"volume": 267.24376256429514,
"volume_molar": 7.315361615428199,
"formula_full": "Li16 Te2 N4",
"formula_reduced": "Li8TeN2",
"formula_anonymous": "AB2C8",
"energy": -85.07882914,
"energy_per_atom": -3.8672195063636363,
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"updated_at": "2021-11-28T01:38:14.043000Z",
"spacegroup": 109
},
{
"id": "mp-1352354",
"created_at": "2022-09-04T14:47:34.345721Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n7.903609 0.000000 0.000000\n-1.850641 9.214329 0.000000\n-1.859479 -4.860297 7.897316\nLi V P H O\n6 4 8 4 32\ndirect\n0.658855 0.635820 0.459081 Li\n0.345046 0.366200 0.045477 Li\n0.151435 0.870298 0.336842 Li\n0.844839 0.131274 0.657005 Li\n0.656313 0.637518 0.958879 Li\n0.343454 0.363490 0.550154 Li\n0.510843 0.002833 0.247362 V\n0.998141 0.499399 0.500087 V\n0.995554 0.499423 0.996313 V\n0.497411 0.998864 0.751782 V\n0.731599 0.347235 0.257525 P\n0.732157 0.351682 0.755848 P\n0.772749 0.850380 0.642536 P\n0.769406 0.848067 0.145391 P\n0.235332 0.155419 0.353635 P\n0.238654 0.151416 0.857814 P\n0.260672 0.656341 0.738873 P\n0.261027 0.653355 0.238041 P\n0.485069 0.509436 0.757458 H\n0.488306 0.512140 0.253786 H\n0.012075 0.007998 0.485914 H\n0.013379 0.012041 0.982991 H\n0.947752 0.938150 0.126758 O\n0.645423 0.949631 0.163920 O\n0.351321 0.172190 0.017602 O\n0.311364 0.823152 0.231681 O\n0.837365 0.459174 0.630413 O\n0.840603 0.454048 0.132799 O\n0.681177 0.174522 0.269548 O\n0.645224 0.826129 0.485990 O\n0.551670 0.441246 0.687154 O\n0.553494 0.443743 0.182019 O\n0.346374 0.050756 0.331498 O\n0.185616 0.323450 0.187314 O\n0.191132 0.319485 0.695211 O\n0.946357 0.945206 0.615408 O\n0.856743 0.343877 0.929402 O\n0.850030 0.324804 0.435868 O\n0.150321 0.674347 0.562097 O\n0.143600 0.659583 0.067402 O\n0.059513 0.053525 0.377687 O\n0.813192 0.676541 0.806876 O\n0.807326 0.682038 0.311563 O\n0.662252 0.951768 0.665159 O\n0.444388 0.555670 0.819314 O\n0.448450 0.562258 0.312977 O\n0.350559 0.181557 0.506355 O\n0.316290 0.822785 0.731821 O\n0.157625 0.543498 0.865927 O\n0.164153 0.545413 0.368987 O\n0.693728 0.179497 0.768351 O\n0.650155 0.824556 0.991530 O\n0.350248 0.046954 0.844824 O\n0.049777 0.067473 0.873339 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.913828376082569,
"density_atomic": 0.0938912415492147,
"volume": 575.1335173440536,
"volume_molar": 6.413953698592208,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -226.08311362,
"energy_per_atom": -4.1867243262962965,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:09.403000Z",
"spacegroup": 1
},
{
"id": "mp-1180897",
"created_at": "2022-09-04T14:47:34.352073Z",
"structure_string": "K2 Pd1 N2 Cl2 O4\n1.0\n4.732359 0.000000 0.000000\n1.081144 6.976438 0.000000\n2.027379 2.756723 7.095621\nK Pd N Cl O\n2 1 2 2 4\ndirect\n0.856713 0.323405 0.332078 K\n0.143287 0.676595 0.667922 K\n0.500000 0.000000 0.000000 Pd\n0.699829 0.274336 0.872402 N\n0.300171 0.725664 0.127598 N\n0.435949 0.028865 0.293166 Cl\n0.564051 0.971135 0.706834 Cl\n0.664727 0.396885 0.712639 O\n0.138943 0.680229 0.047562 O\n0.861057 0.319771 0.952438 O\n0.335273 0.603115 0.287361 O\n",
"nsites": 11,
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"elements": [
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"N",
"Cl",
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],
"chemical_system": "Cl-K-N-O-Pd",
"density": 2.4634517708638293,
"density_atomic": 0.04695597391795785,
"volume": 234.26199229131865,
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"formula_full": "K2 Pd1 N2 Cl2 O4",
"formula_reduced": "K2PdN2(ClO2)2",
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"energy": -61.59237008,
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"spacegroup": 2
},
{
"id": "mp-21408",
"created_at": "2022-09-04T14:47:34.390579Z",
"structure_string": "Gd1 Si2 Os2\n1.0\n-2.092021 2.092021 4.877496\n2.092021 -2.092021 4.877496\n2.092021 2.092021 -4.877496\nGd Si Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.628957 0.628957 0.000000 Si\n0.371043 0.371043 0.000000 Si\n0.750000 0.250000 0.500000 Os\n0.250000 0.750000 0.500000 Os\n",
"nsites": 5,
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"elements": [
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],
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"density": 11.549403005901777,
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"volume": 85.38645685041406,
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"formula_full": "Gd1 Si2 Os2",
"formula_reduced": "Gd(SiOs)2",
"formula_anonymous": "AB2C2",
"energy": -50.98680906,
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"updated_at": "2021-11-28T01:38:15.724000Z",
"spacegroup": 139
},
{
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"formula_full": "Sc114 Ir26",
"formula_reduced": "Sc57Ir13",
"formula_anonymous": "A13B57",
"energy": -1020.54575376,
"energy_per_atom": -7.289612526857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.54575376,
"band_gap": 0.0255,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3120672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.573000Z",
"spacegroup": 200
}
]
}