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{
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"results": [
{
"id": "mp-1210543",
"created_at": "2022-09-04T14:47:17.809652Z",
"structure_string": "Th8 Co20 Si2\n1.0\n0.000000 0.000000 13.148154\n-4.406366 4.406366 6.574077\n-4.406366 -4.406366 6.574077\nTh Co Si\n8 20 2\ndirect\n0.494255 0.295445 0.704555 Th\n0.494255 0.704555 0.295445 Th\n0.448810 0.795445 0.795445 Th\n0.755745 0.795445 0.204555 Th\n0.755745 0.204555 0.795445 Th\n0.039700 0.204555 0.204555 Th\n0.801190 0.704555 0.704555 Th\n0.210300 0.295445 0.295445 Th\n0.125000 0.750000 0.250000 Co\n0.125000 0.250000 0.750000 Co\n0.625000 0.250000 0.250000 Co\n0.125000 0.750000 0.750000 Co\n0.309925 0.897327 0.626044 Co\n0.833296 0.102673 0.373956 Co\n0.185969 0.873956 0.397327 Co\n0.940075 0.873956 0.602673 Co\n0.940075 0.602673 0.873956 Co\n0.457252 0.126044 0.602673 Co\n0.416704 0.126044 0.397327 Co\n0.416704 0.397327 0.126044 Co\n0.064031 0.102673 0.626044 Co\n0.064031 0.626044 0.102673 Co\n0.792748 0.897327 0.373956 Co\n0.792748 0.373956 0.897327 Co\n0.309925 0.626044 0.897327 Co\n0.833296 0.373956 0.102673 Co\n0.457252 0.602673 0.126044 Co\n0.185969 0.397327 0.873956 Co\n0.000000 0.000000 0.000000 Si\n0.250000 0.500000 0.500000 Si\n",
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"formula_full": "Th8 Co20 Si2",
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"spacegroup": 141
},
{
"id": "mp-1227104",
"created_at": "2022-09-04T14:47:17.815150Z",
"structure_string": "Ca2 Y2 Al6 O14\n1.0\n5.478293 -5.494594 0.000000\n5.478293 5.494594 0.000000\n0.000000 0.000000 5.098114\nCa Y Al O\n2 2 6 14\ndirect\n0.338923 0.661077 0.515431 Ca\n0.661077 0.338923 0.515431 Ca\n0.161528 0.161528 0.485004 Y\n0.838472 0.838472 0.485004 Y\n0.500000 0.000000 0.000859 Al\n0.000000 0.500000 0.000859 Al\n0.142613 0.857387 0.956196 Al\n0.354331 0.354331 0.043996 Al\n0.857387 0.142613 0.956196 Al\n0.645669 0.645669 0.043996 Al\n0.337296 0.913362 0.799208 O\n0.156311 0.402078 0.204811 O\n0.662704 0.086638 0.799208 O\n0.843689 0.597922 0.204811 O\n0.597922 0.843689 0.204811 O\n0.913362 0.337296 0.799208 O\n0.402078 0.156311 0.204811 O\n0.086638 0.662704 0.799208 O\n0.130731 0.869269 0.298725 O\n0.347187 0.347187 0.702651 O\n0.869269 0.130731 0.298725 O\n0.652813 0.652813 0.702651 O\n0.500000 0.500000 0.183347 O\n0.000000 0.000000 0.794872 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Y",
"density": 3.483472648735303,
"density_atomic": 0.07819713464374786,
"volume": 306.9166166936896,
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"formula_full": "Ca2 Y2 Al6 O14",
"formula_reduced": "CaYAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -193.94533544,
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"updated_at": "2021-11-28T01:38:06.066000Z",
"spacegroup": 35
},
{
"id": "mp-1228388",
"created_at": "2022-09-04T14:47:17.820675Z",
"structure_string": "Ba6 Ti2 Nb8 O30\n1.0\n12.739758 0.000000 0.000000\n0.000000 4.124253 0.000000\n0.000000 0.028725 12.674583\nBa Ti Nb O\n6 2 8 30\ndirect\n0.752810 0.967991 0.504794 Ba\n0.247190 0.967991 0.004794 Ba\n0.927843 0.958254 0.169798 Ba\n0.583793 0.948705 0.824435 Ba\n0.416207 0.948705 0.324435 Ba\n0.072157 0.958254 0.669798 Ba\n0.831036 0.498610 0.713378 Ti\n0.168964 0.498610 0.213378 Ti\n0.676143 0.489227 0.284209 Nb\n0.323857 0.489227 0.784209 Nb\n0.541288 0.484968 0.575864 Nb\n0.964254 0.485960 0.425134 Nb\n0.458712 0.484968 0.075864 Nb\n0.035746 0.485960 0.925134 Nb\n0.748838 0.398978 0.993555 Nb\n0.251162 0.398978 0.493555 Nb\n0.829575 0.925905 0.706472 O\n0.672004 0.943327 0.294541 O\n0.327996 0.943327 0.794541 O\n0.170425 0.925905 0.206472 O\n0.541512 0.943219 0.578344 O\n0.956374 0.944066 0.422142 O\n0.458488 0.943219 0.078344 O\n0.043626 0.944066 0.922142 O\n0.751067 0.947987 0.999340 O\n0.248933 0.947987 0.499340 O\n0.093196 0.451784 0.508832 O\n0.405174 0.451007 0.492544 O\n0.594826 0.451007 0.992544 O\n0.906804 0.451784 0.008832 O\n0.746172 0.447638 0.841922 O\n0.756973 0.450643 0.156393 O\n0.253828 0.447638 0.341922 O\n0.243027 0.450643 0.656393 O\n0.890597 0.443379 0.569293 O\n0.609243 0.442343 0.433095 O\n0.390757 0.442343 0.933095 O\n0.109403 0.443379 0.069293 O\n0.679022 0.445580 0.642458 O\n0.817404 0.443455 0.361310 O\n0.320978 0.445580 0.142458 O\n0.182596 0.443455 0.861310 O\n0.031058 0.445795 0.282960 O\n0.466830 0.440177 0.719187 O\n0.533170 0.440177 0.219187 O\n0.968942 0.445795 0.782960 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Ti",
"density": 5.343388243852074,
"density_atomic": 0.06907448801676724,
"volume": 665.9477517782526,
"volume_molar": 8.71832847829169,
"formula_full": "Ba6 Ti2 Nb8 O30",
"formula_reduced": "Ba3TiNb4O15",
"formula_anonymous": "AB3C4D15",
"energy": -406.50781961,
"energy_per_atom": -8.83712651326087,
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"updated_at": "2021-11-28T01:38:06.490000Z",
"spacegroup": 7
},
{
"id": "mp-31007",
"created_at": "2022-09-04T14:47:17.829567Z",
"structure_string": "Tb5 Br8\n1.0\n1.971310 10.176227 0.000000\n-1.971310 10.176227 0.000000\n0.000000 9.382664 10.554792\nTb Br\n5 8\ndirect\n0.858813 0.858813 0.652403 Tb\n0.141187 0.141187 0.347597 Tb\n0.514503 0.514503 0.623425 Tb\n0.485497 0.485497 0.376575 Tb\n0.000000 0.000000 0.000000 Tb\n0.967564 0.967564 0.230452 Br\n0.032436 0.032436 0.769548 Br\n0.296947 0.296947 0.574358 Br\n0.703053 0.703053 0.425642 Br\n0.633268 0.633268 0.897559 Br\n0.672618 0.672618 0.168345 Br\n0.327382 0.327382 0.831655 Br\n0.366732 0.366732 0.102441 Br\n",
"nsites": 13,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Tb",
"density": 5.622559789145481,
"density_atomic": 0.030698840064606523,
"volume": 423.46876861279304,
"volume_molar": 19.61683486192392,
"formula_full": "Tb5 Br8",
"formula_reduced": "Tb5Br8",
"formula_anonymous": "A5B8",
"energy": -60.04883301999999,
"energy_per_atom": -4.619141001538461,
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"updated_at": "2021-11-28T01:38:06.801000Z",
"spacegroup": 12
},
{
"id": "mp-1078054",
"created_at": "2022-09-04T14:47:17.833422Z",
"structure_string": "Sn2 Rh3 S2\n1.0\n4.793885 -2.862491 0.000000\n4.793885 2.862491 0.000000\n3.084655 0.000000 4.654040\nSn Rh S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.712027 0.712027 0.712027 S\n0.287973 0.287973 0.287973 S\n",
"nsites": 7,
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"elements": [
"Sn",
"Rh",
"S"
],
"chemical_system": "Rh-S-Sn",
"density": 7.933718357089298,
"density_atomic": 0.05480323448717752,
"volume": 127.72968722562919,
"volume_molar": 10.98865936719304,
"formula_full": "Sn2 Rh3 S2",
"formula_reduced": "Sn2Rh3S2",
"formula_anonymous": "A2B2C3",
"energy": -42.83242056,
"energy_per_atom": -6.118917222857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:06.450000Z",
"spacegroup": 166
},
{
"id": "mp-557693",
"created_at": "2022-09-04T14:47:17.836257Z",
"structure_string": "Cs8 Zn8 P8 O32\n1.0\n5.514927 0.000000 0.000000\n0.000000 9.365373 0.000000\n0.000000 0.121531 18.769495\nCs Zn P O\n8 8 8 32\ndirect\n0.242351 0.793548 0.003293 Cs\n0.257649 0.793548 0.503293 Cs\n0.280712 0.689589 0.749339 Cs\n0.780712 0.310411 0.750661 Cs\n0.719288 0.310411 0.250661 Cs\n0.742351 0.206452 0.496707 Cs\n0.219288 0.689589 0.249339 Cs\n0.757649 0.206452 0.996707 Cs\n0.785072 0.912494 0.666656 Zn\n0.214928 0.087506 0.333344 Zn\n0.714928 0.912494 0.166656 Zn\n0.253209 0.415421 0.087800 Zn\n0.753209 0.584579 0.412200 Zn\n0.746791 0.584579 0.912200 Zn\n0.285072 0.087506 0.833344 Zn\n0.246791 0.415421 0.587800 Zn\n0.252893 0.417094 0.403427 P\n0.717858 0.907610 0.345084 P\n0.217858 0.092390 0.154916 P\n0.247107 0.417094 0.903427 P\n0.782142 0.907610 0.845084 P\n0.747107 0.582906 0.596573 P\n0.752893 0.582906 0.096573 P\n0.282142 0.092390 0.654916 P\n0.261040 0.146585 0.732638 O\n0.187027 0.210403 0.603367 O\n0.751766 0.561266 0.515538 O\n0.748234 0.561266 0.015538 O\n0.812973 0.789597 0.396633 O\n0.811943 0.740934 0.113600 O\n0.238960 0.146585 0.232638 O\n0.451164 0.515315 0.369142 O\n0.312973 0.210403 0.103367 O\n0.996018 0.540041 0.630179 O\n0.048836 0.515315 0.869142 O\n0.551991 0.059963 0.635905 O\n0.127200 0.954988 0.643564 O\n0.687027 0.789597 0.896633 O\n0.761040 0.853415 0.767362 O\n0.448009 0.940037 0.364095 O\n0.003982 0.459959 0.369821 O\n0.548836 0.484685 0.630858 O\n0.951164 0.484685 0.130858 O\n0.251766 0.438734 0.984462 O\n0.738960 0.853415 0.267362 O\n0.372800 0.954988 0.143564 O\n0.188057 0.259066 0.886400 O\n0.627200 0.045012 0.856436 O\n0.248234 0.438734 0.484462 O\n0.051991 0.940037 0.864095 O\n0.311943 0.259066 0.386400 O\n0.496018 0.459959 0.869821 O\n0.688057 0.740934 0.613600 O\n0.872800 0.045012 0.356436 O\n0.503982 0.540041 0.130179 O\n0.948009 0.059963 0.135905 O\n",
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"formula_full": "Cs8 Zn8 P8 O32",
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"energy": -359.42791295,
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"updated_at": "2021-11-28T01:38:06.577000Z",
"spacegroup": 14
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{
"id": "mp-1044679",
"created_at": "2022-09-04T14:47:17.846301Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n5.543354 -3.398233 0.000000\n5.543354 3.398233 0.000000\n3.460140 0.000000 5.504924\nZn Sb O\n2 4 8\ndirect\n0.006654 0.006654 0.006654 Zn\n0.625591 0.625591 0.625591 Zn\n0.227222 0.227222 0.227222 Sb\n0.620829 0.124373 0.620829 Sb\n0.620829 0.620829 0.124373 Sb\n0.124373 0.620829 0.620829 Sb\n0.848081 0.405500 0.405500 O\n0.405500 0.405500 0.848081 O\n0.405500 0.848081 0.405500 O\n0.354994 0.354994 0.354994 O\n0.866473 0.866473 0.866473 O\n0.876022 0.391914 0.876022 O\n0.876022 0.876022 0.391914 O\n0.391914 0.876022 0.876022 O\n",
"nsites": 14,
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"density": 5.97166401579051,
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"volume": 207.39920619674578,
"volume_molar": 8.921337237350482,
"formula_full": "Zn2 Sb4 O8",
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"spacegroup": 160
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{
"id": "mp-1208550",
"created_at": "2022-09-04T14:47:17.847347Z",
"structure_string": "Ta2 Pd2\n1.0\n2.723518 0.000000 0.000000\n0.000000 2.723518 0.000000\n0.000000 0.000000 11.199696\nTa Pd\n2 2\ndirect\n0.500000 0.500000 0.624669 Ta\n0.500000 0.500000 0.375331 Ta\n0.500000 0.500000 0.157408 Pd\n0.500000 0.500000 0.842592 Pd\n",
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"volume": 83.0743083835387,
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"formula_full": "Ta2 Pd2",
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"spacegroup": 123
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{
"id": "mp-1112063",
"created_at": "2022-09-04T14:47:17.854260Z",
"structure_string": "K2 Sm1 Au1 Cl6\n1.0\n0.000000 5.423527 5.423527\n5.423527 0.000000 5.423527\n5.423527 5.423527 0.000000\nK Sm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Au\n0.752396 0.247604 0.247604 Cl\n0.247604 0.247604 0.752396 Cl\n0.247604 0.752396 0.752396 Cl\n0.247604 0.752396 0.247604 Cl\n0.752396 0.247604 0.752396 Cl\n0.752396 0.752396 0.247604 Cl\n",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1221342",
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"structure_string": "Mn2 Ni2 P4\n1.0\n3.208007 0.000000 0.000000\n0.000000 5.178259 0.000000\n0.000000 0.000000 5.721200\nMn Ni P\n2 2 4\ndirect\n0.500000 0.495714 0.058740 Mn\n0.500000 0.995714 0.941260 Mn\n0.000000 0.498144 0.450375 Ni\n0.000000 0.998144 0.549625 Ni\n0.500000 0.314748 0.683509 P\n0.500000 0.814748 0.316491 P\n0.000000 0.691394 0.832289 P\n0.000000 0.191394 0.167711 P\n",
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