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{
"id": "mp-32880",
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"structure_string": "Cu1 Br1\n1.0\n-2.047538 2.047538 2.766344\n2.047538 -2.047538 2.766344\n2.047538 2.047538 -2.766344\nCu Br\n1 1\ndirect\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n",
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{
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{
"id": "mp-1196483",
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"structure_string": "Bi32 O48\n1.0\n11.413610 0.000000 0.000000\n0.000000 11.413610 0.000000\n0.000000 0.000000 11.413610\nBi O\n32 48\ndirect\n0.244773 0.755227 0.255227 Bi\n0.755227 0.255227 0.244773 Bi\n0.255227 0.244773 0.755227 Bi\n0.744773 0.744773 0.744773 Bi\n0.755227 0.244773 0.744773 Bi\n0.244773 0.744773 0.755227 Bi\n0.744773 0.755227 0.244773 Bi\n0.255227 0.255227 0.255227 Bi\n0.241315 0.476791 0.991589 Bi\n0.758685 0.976791 0.508411 Bi\n0.258685 0.523209 0.491589 Bi\n0.741315 0.023209 0.008411 Bi\n0.991589 0.241315 0.476791 Bi\n0.508411 0.758685 0.976791 Bi\n0.491589 0.258685 0.523209 Bi\n0.008411 0.741315 0.023209 Bi\n0.476791 0.991589 0.241315 Bi\n0.976791 0.508411 0.758685 Bi\n0.523209 0.491589 0.258685 Bi\n0.023209 0.008411 0.741315 Bi\n0.758685 0.523209 0.008411 Bi\n0.241315 0.023209 0.491589 Bi\n0.741315 0.476791 0.508411 Bi\n0.258685 0.976791 0.991589 Bi\n0.008411 0.758685 0.523209 Bi\n0.491589 0.241315 0.023209 Bi\n0.508411 0.741315 0.476791 Bi\n0.991589 0.258685 0.976791 Bi\n0.523209 0.008411 0.758685 Bi\n0.023209 0.491589 0.241315 Bi\n0.476791 0.508411 0.741315 Bi\n0.976791 0.991589 0.258685 Bi\n0.364774 0.117865 0.087749 O\n0.635226 0.617865 0.412251 O\n0.135226 0.882135 0.587749 O\n0.864774 0.382135 0.912251 O\n0.087749 0.364774 0.117865 O\n0.412251 0.635226 0.617865 O\n0.587749 0.135226 0.882135 O\n0.912251 0.864774 0.382135 O\n0.117865 0.087749 0.364774 O\n0.617865 0.412251 0.635226 O\n0.882135 0.587749 0.135226 O\n0.382135 0.912251 0.864774 O\n0.635226 0.882135 0.912251 O\n0.364774 0.382135 0.587749 O\n0.864774 0.117865 0.412251 O\n0.135226 0.617865 0.087749 O\n0.912251 0.635226 0.882135 O\n0.587749 0.364774 0.382135 O\n0.412251 0.864774 0.117865 O\n0.087749 0.135226 0.617865 O\n0.882135 0.912251 0.635226 O\n0.382135 0.587749 0.364774 O\n0.117865 0.412251 0.864774 O\n0.617865 0.087749 0.135226 O\n0.819430 0.604363 0.636232 O\n0.180570 0.104363 0.863768 O\n0.680570 0.395637 0.136232 O\n0.319430 0.895637 0.363768 O\n0.636232 0.819430 0.604363 O\n0.863768 0.180570 0.104363 O\n0.136232 0.680570 0.395637 O\n0.363768 0.319430 0.895637 O\n0.604363 0.636232 0.819430 O\n0.104363 0.863768 0.180570 O\n0.395637 0.136232 0.680570 O\n0.895637 0.363768 0.319430 O\n0.180570 0.395637 0.363768 O\n0.819430 0.895637 0.136232 O\n0.319430 0.604363 0.863768 O\n0.680570 0.104363 0.636232 O\n0.363768 0.180570 0.395637 O\n0.136232 0.819430 0.895637 O\n0.863768 0.319430 0.604363 O\n0.636232 0.680570 0.104363 O\n0.395637 0.363768 0.180570 O\n0.895637 0.136232 0.819430 O\n0.604363 0.863768 0.319430 O\n0.104363 0.636232 0.680570 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Bi-O",
"density": 8.326216483473914,
"density_atomic": 0.053804785055165796,
"volume": 1486.8566042588288,
"volume_molar": 11.192574700977854,
"formula_full": "Bi32 O48",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -491.68952417,
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"spacegroup": 205
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{
"id": "mp-1540935",
"created_at": "2022-09-04T14:40:42.520459Z",
"structure_string": "Ge3 I6\n1.0\n4.304631 0.000000 0.000000\n-2.152315 3.727919 0.000000\n0.000000 -0.000001 23.370382\nGe I\n3 6\ndirect\n0.000000 0.000000 0.000000 Ge\n0.333334 0.666666 0.332146 Ge\n0.666666 0.333334 0.667854 Ge\n0.999999 0.000000 0.257524 I\n0.000000 0.000000 0.742476 I\n0.333334 0.666666 0.074616 I\n0.666666 0.333334 0.925384 I\n0.333334 0.666666 0.593223 I\n0.666666 0.333334 0.406777 I\n",
"nsites": 9,
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"elements": [
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"density": 4.336280897237806,
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"volume": 375.03189781741054,
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},
{
"id": "mp-1208324",
"created_at": "2022-09-04T14:40:40.222812Z",
"structure_string": "Ti8 Al12\n1.0\n6.118791 0.000000 0.000000\n0.000000 6.118791 0.000000\n-3.059396 -3.059396 9.343292\nTi Al\n8 12\ndirect\n0.292350 0.524088 0.584701 Ti\n0.292350 0.060612 0.584701 Ti\n0.310612 0.042350 0.084701 Ti\n0.957650 0.689388 0.915299 Ti\n0.957650 0.225912 0.915299 Ti\n0.774088 0.042350 0.084701 Ti\n0.939388 0.707650 0.415299 Ti\n0.475912 0.707650 0.415299 Ti\n0.801044 0.077212 0.602089 Al\n0.801044 0.524877 0.602089 Al\n0.774877 0.551044 0.102089 Al\n0.448956 0.225123 0.897911 Al\n0.448956 0.672788 0.897911 Al\n0.327212 0.551044 0.102089 Al\n0.475123 0.198956 0.397911 Al\n0.922788 0.198956 0.397911 Al\n0.125000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.125000 0.875000 0.750000 Al\n0.625000 0.875000 0.750000 Al\n",
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"formula_full": "Ti8 Al12",
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{
"id": "mp-568722",
"created_at": "2022-09-04T14:47:12.543174Z",
"structure_string": "Cd2 Br4\n1.0\n13.621343 -2.034870 0.000000\n13.621343 2.034870 0.000000\n13.317357 0.000000 3.511365\nCd Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.205362 0.205362 0.205362 Br\n0.794638 0.794638 0.794638 Br\n0.627972 0.627972 0.627972 Br\n0.372028 0.372028 0.372028 Br\n",
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{
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"structure_string": "La6 F18\n1.0\n3.630367 -6.287980 0.000000\n3.630367 6.287980 0.000000\n0.000000 0.000000 7.165310\nLa F\n6 18\ndirect\n0.671361 0.671361 0.250000 La\n0.000000 0.671361 0.750000 La\n0.671361 0.000000 0.750000 La\n0.328639 0.000000 0.250000 La\n0.000000 0.328639 0.250000 La\n0.328639 0.328639 0.750000 La\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n0.666667 0.333333 0.250000 F\n0.333333 0.666667 0.750000 F\n0.343736 0.000000 0.917158 F\n0.343736 0.343736 0.417158 F\n0.000000 0.656264 0.417158 F\n0.000000 0.343736 0.917158 F\n0.656264 0.656264 0.917158 F\n0.343736 0.000000 0.582842 F\n0.656264 0.656264 0.582842 F\n0.656264 0.000000 0.417158 F\n0.000000 0.343736 0.582842 F\n0.000000 0.656264 0.082842 F\n0.656264 0.000000 0.082842 F\n0.343736 0.343736 0.082842 F\n",
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{
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"structure_string": "Te16 Rh11\n1.0\n7.383115 0.000000 0.000000\n-3.527757 8.706698 0.000000\n-0.861395 -1.572431 10.099949\nTe Rh\n16 11\ndirect\n0.197428 0.075273 0.926643 Te\n0.051350 0.697483 0.033917 Te\n0.361186 0.548309 0.629332 Te\n0.042631 0.735440 0.709222 Te\n0.492491 0.382314 0.868971 Te\n0.574130 0.894301 0.728916 Te\n0.848664 0.253640 0.626291 Te\n0.234514 0.112290 0.553738 Te\n0.765486 0.887710 0.446262 Te\n0.151336 0.746360 0.373709 Te\n0.425870 0.105699 0.271084 Te\n0.507509 0.617686 0.131029 Te\n0.957369 0.264560 0.290778 Te\n0.638814 0.451691 0.370668 Te\n0.948650 0.302517 0.966083 Te\n0.802572 0.924727 0.073357 Te\n0.270245 0.545451 0.897509 Rh\n0.549908 0.360614 0.615163 Rh\n0.500000 0.000000 0.500000 Rh\n0.346799 0.867304 0.911274 Rh\n0.046225 0.013962 0.302008 Rh\n0.729755 0.454549 0.102491 Rh\n0.865998 0.491096 0.824640 Rh\n0.134002 0.508904 0.175360 Rh\n0.953775 0.986038 0.697992 Rh\n0.653201 0.132696 0.088726 Rh\n0.450092 0.639386 0.384837 Rh\n",
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{
"id": "mp-1183293",
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"structure_string": "Ba1 Pm1\n1.0\n3.967554 0.000000 0.000000\n-1.983777 3.435903 0.000000\n0.000000 0.000000 6.522624\nBa Pm\n1 1\ndirect\n0.666656 0.333308 0.749999 Ba\n0.333347 0.666693 0.249998 Pm\n",
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{
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"structure_string": "Mg1 Br2\n1.0\n1.942376 -3.364294 0.000000\n1.942376 3.364294 0.000000\n0.000000 0.000000 7.026122\nMg Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.214648 Br\n0.666667 0.333333 0.785352 Br\n",
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{
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"structure_string": "Ba4 P12\n1.0\n7.847277 0.000000 0.000000\n0.000000 6.604809 0.000000\n0.000000 2.164925 7.970313\nBa P\n4 12\ndirect\n0.110646 0.688622 0.697406 Ba\n0.610646 0.311378 0.802594 Ba\n0.889354 0.311378 0.302594 Ba\n0.389354 0.688622 0.197406 Ba\n0.631685 0.962092 0.553300 P\n0.131685 0.037908 0.946700 P\n0.368315 0.037908 0.446700 P\n0.868315 0.962092 0.053300 P\n0.542215 0.811520 0.812034 P\n0.042215 0.188480 0.687966 P\n0.457785 0.188480 0.187966 P\n0.957785 0.811520 0.312034 P\n0.770976 0.698464 0.958193 P\n0.270976 0.301536 0.541807 P\n0.229024 0.301536 0.041807 P\n0.729024 0.698464 0.458193 P\n",
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"formula_full": "Ba4 P12",
"formula_reduced": "BaP3",
"formula_anonymous": "AB3",
"energy": -83.18116063,
"energy_per_atom": -5.198822539375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.18116063,
"band_gap": 1.3658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.559000Z",
"spacegroup": 14
},
{
"id": "mp-1075113",
"created_at": "2022-09-04T14:40:35.245646Z",
"structure_string": "Mg6 Si8\n1.0\n5.293516 0.000000 0.000000\n-1.235522 6.763008 0.000000\n-0.942776 -3.188367 7.245610\nMg Si\n6 8\ndirect\n0.713776 0.449120 0.252009 Mg\n0.089119 0.164357 0.041593 Mg\n0.319315 0.088915 0.402113 Mg\n0.588085 0.175212 0.796230 Mg\n0.446076 0.621457 0.669620 Mg\n0.959112 0.689884 0.995419 Mg\n0.828847 0.398018 0.577694 Si\n0.121969 0.295606 0.761365 Si\n0.258402 0.606233 0.290670 Si\n0.661985 0.869832 0.480699 Si\n0.821655 0.069190 0.303874 Si\n0.001104 0.769471 0.634029 Si\n0.437197 0.586525 0.014084 Si\n0.500086 0.969469 0.034031 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3718904947191355,
"density_atomic": 0.05397205450810824,
"volume": 259.39349775719165,
"volume_molar": 11.157886826589658,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.15840906,
"energy_per_atom": -3.6541720757142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.72640906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.542000Z",
"spacegroup": 1
}
]
}