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{
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"results": [
{
"id": "mp-1235128",
"created_at": "2022-09-04T14:44:06.396129Z",
"structure_string": "Li1 V2 Bi2 Pb2 O10\n1.0\n5.653615 0.000000 -2.343694\n-1.125865 7.883779 -2.715889\n-0.350319 -0.169766 7.145799\nLi V Bi Pb O\n1 2 2 2 10\ndirect\n0.500000 0.000000 0.000000 Li\n0.171522 0.632376 0.343047 V\n0.828478 0.367624 0.656953 V\n0.483903 0.304303 0.967807 Bi\n0.516097 0.695697 0.032193 Bi\n0.142033 0.149857 0.284066 Pb\n0.857967 0.850143 0.715934 Pb\n0.222766 0.000000 0.000000 O\n0.777234 0.000000 0.000000 O\n0.686637 0.310770 0.373275 O\n0.313363 0.689230 0.626725 O\n0.618715 0.278998 0.724407 O\n0.894308 0.721002 0.275593 O\n0.895687 0.586684 0.791374 O\n0.104313 0.413316 0.208626 O\n0.105692 0.278998 0.724407 O\n0.381285 0.721002 0.275593 O\n",
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"elements": [
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"formula_full": "Li1 V2 Bi2 Pb2 O10",
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"spacegroup": 12
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{
"id": "mp-1186871",
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"structure_string": "Rb3 Rh1\n1.0\n-2.976661 2.976661 4.381658\n2.976661 -2.976661 4.381658\n2.976661 2.976661 -4.381658\nRb Rh\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Rb3 Rh1",
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"spacegroup": 139
},
{
"id": "mp-1094771",
"created_at": "2022-09-04T14:44:04.279989Z",
"structure_string": "Mg1 Cd3\n1.0\n-2.274842 2.274842 4.278637\n2.274842 -2.274842 4.278637\n2.274842 2.274842 -4.278637\nMg Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n",
"nsites": 4,
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"density": 6.7785240144791645,
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"volume": 88.56617927119038,
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"formula_full": "Mg1 Cd3",
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"updated_at": "2021-11-28T01:36:32.781000Z",
"spacegroup": 139
},
{
"id": "mp-1214922",
"created_at": "2022-09-04T14:44:07.542042Z",
"structure_string": "Ag2 Pt2 F12\n1.0\n5.252762 0.000000 0.000000\n2.601640 4.577594 0.000000\n2.505025 1.477545 10.094138\nAg Pt F\n2 2 12\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.230106 0.278048 0.250026 Pt\n0.769894 0.721952 0.749974 Pt\n0.195608 0.540558 0.364946 F\n0.804392 0.459442 0.635054 F\n0.892710 0.234069 0.363076 F\n0.107290 0.765931 0.636924 F\n0.568261 0.310466 0.136816 F\n0.431739 0.689534 0.863184 F\n0.270211 0.011605 0.136360 F\n0.729789 0.988395 0.863640 F\n0.035925 0.383159 0.863684 F\n0.964075 0.616841 0.136316 F\n0.511019 0.059738 0.636661 F\n0.488981 0.940262 0.363339 F\n",
"nsites": 16,
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"elements": [
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"density": 5.7050722765912925,
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"volume": 242.71366746848545,
"volume_molar": 9.135349186694077,
"formula_full": "Ag2 Pt2 F12",
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"energy": -66.523294,
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"spacegroup": 2
},
{
"id": "mp-776220",
"created_at": "2022-09-04T14:44:07.629424Z",
"structure_string": "Hf12 N12 O6\n1.0\n2.730441 4.751372 0.000000\n-2.730441 4.751372 0.000000\n0.000000 0.018191 14.612119\nHf N O\n12 12 6\ndirect\n0.996245 0.000249 0.642947 Hf\n0.000249 0.996245 0.142947 Hf\n0.676951 0.677782 0.809901 Hf\n0.678279 0.673916 0.524026 Hf\n0.677782 0.676951 0.309901 Hf\n0.673916 0.678279 0.024026 Hf\n0.326084 0.321721 0.975974 Hf\n0.322218 0.323049 0.690099 Hf\n0.321721 0.326084 0.475974 Hf\n0.323049 0.322218 0.190099 Hf\n0.999751 0.003755 0.857053 Hf\n0.003755 0.999751 0.357053 Hf\n0.003618 0.291607 0.751906 N\n0.291607 0.003618 0.251906 N\n0.368052 0.956023 0.917704 N\n0.956023 0.368052 0.417704 N\n0.338882 0.034532 0.584634 N\n0.034532 0.338882 0.084634 N\n0.965468 0.661118 0.915366 N\n0.661118 0.965468 0.415366 N\n0.043977 0.631948 0.582296 N\n0.631948 0.043977 0.082296 N\n0.708393 0.996382 0.748094 N\n0.996382 0.708393 0.248094 N\n0.665454 0.355652 0.918046 O\n0.355652 0.665454 0.418046 O\n0.644348 0.334546 0.581954 O\n0.334546 0.644348 0.081954 O\n0.311336 0.688664 0.750000 O\n0.688664 0.311336 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"N",
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],
"chemical_system": "Hf-N-O",
"density": 10.537604532440335,
"density_atomic": 0.07912727833205453,
"volume": 379.13600255661737,
"volume_molar": 7.610701248598899,
"formula_full": "Hf12 N12 O6",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -322.93419833,
"energy_per_atom": -10.764473277666667,
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"energy_uncorrected": -314.48019833,
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"updated_at": "2021-11-28T01:36:36.124000Z",
"spacegroup": 15
},
{
"id": "mp-1228420",
"created_at": "2022-09-04T14:44:06.651969Z",
"structure_string": "Ba1 La8 Co1 Si6 O26\n1.0\n4.906477 -8.498267 0.000000\n4.906477 8.498267 0.000000\n0.000000 0.000000 7.238023\nBa La Co Si O\n1 8 1 6 26\ndirect\n0.333333 0.666667 0.567741 Ba\n0.241410 0.231867 0.818825 La\n0.990457 0.758590 0.818825 La\n0.768133 0.009543 0.818825 La\n0.758161 0.766923 0.314671 La\n0.008762 0.241839 0.314671 La\n0.233077 0.991238 0.314671 La\n0.666667 0.333333 0.557062 La\n0.333333 0.666667 0.066559 La\n0.666667 0.333333 0.038498 Co\n0.019147 0.397216 0.827288 Si\n0.378069 0.980853 0.827288 Si\n0.602784 0.621931 0.827288 Si\n0.964141 0.597224 0.305359 Si\n0.633083 0.035859 0.305359 Si\n0.402776 0.366917 0.305359 Si\n0.906773 0.645798 0.499359 O\n0.739024 0.093227 0.499359 O\n0.354202 0.260976 0.499359 O\n0.088706 0.342400 0.002544 O\n0.253694 0.911294 0.002544 O\n0.657600 0.746306 0.002544 O\n0.112985 0.591032 0.832807 O\n0.478047 0.887015 0.832807 O\n0.408968 0.521953 0.832807 O\n0.866049 0.403543 0.295097 O\n0.537494 0.133951 0.295097 O\n0.596457 0.462506 0.295097 O\n0.826155 0.320843 0.833472 O\n0.494688 0.173845 0.833472 O\n0.679157 0.505312 0.833472 O\n0.155963 0.674110 0.298965 O\n0.518148 0.844037 0.298965 O\n0.325890 0.481852 0.298965 O\n0.071986 0.333397 0.643174 O\n0.261411 0.928014 0.643174 O\n0.666603 0.738589 0.643174 O\n0.915761 0.678994 0.137860 O\n0.763234 0.084239 0.137860 O\n0.321006 0.236766 0.137860 O\n0.000000 0.000000 0.822196 O\n0.000000 0.000000 0.325724 O\n",
"nsites": 42,
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"elements": [
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"La",
"Co",
"Si",
"O"
],
"chemical_system": "Ba-Co-La-O-Si",
"density": 5.204996562438574,
"density_atomic": 0.06958236679151032,
"volume": 603.6011986462694,
"volume_molar": 8.654693764648943,
"formula_full": "Ba1 La8 Co1 Si6 O26",
"formula_reduced": "BaLa8Co(Si3O13)2",
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"energy": -359.62629809,
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"updated_at": "2021-11-28T01:36:30.325000Z",
"spacegroup": 143
},
{
"id": "mp-1079796",
"created_at": "2022-09-04T14:44:04.289939Z",
"structure_string": "Ti6 Pd2\n1.0\n5.062402 0.000000 0.000000\n0.000000 5.062402 0.000000\n0.000000 0.000000 5.062402\nTi Pd\n6 2\ndirect\n0.000000 0.500000 0.750000 Ti\n0.500000 0.250000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 8,
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"volume": 129.73880313804727,
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"formula_full": "Ti6 Pd2",
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"spacegroup": 223
},
{
"id": "mp-864939",
"created_at": "2022-09-04T14:44:28.792409Z",
"structure_string": "Hf2 Cu1 Ir1\n1.0\n0.000000 3.263261 3.263261\n3.263261 0.000000 3.263261\n3.263261 3.263261 0.000000\nHf Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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],
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"density": 14.640032082834798,
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"volume": 69.50009969436249,
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"formula_full": "Hf2 Cu1 Ir1",
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"energy": -35.15532155,
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{
"id": "mp-770638",
"created_at": "2022-09-04T14:44:04.304579Z",
"structure_string": "Li4 Co2 H24 S4 O28\n1.0\n12.126374 0.000000 0.000000\n0.000000 5.732535 0.000000\n0.000000 1.518368 8.478159\nLi Co H S O\n4 2 24 4 28\ndirect\n0.382256 0.649982 0.171552 Li\n0.882256 0.350018 0.328448 Li\n0.117744 0.649982 0.671552 Li\n0.617744 0.350018 0.828448 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.068208 0.348718 0.112401 H\n0.805213 0.042159 0.144449 H\n0.848999 0.650271 0.036875 H\n0.387669 0.075647 0.223582 H\n0.628461 0.088527 0.241094 H\n0.087156 0.669471 0.218133 H\n0.587156 0.330529 0.281867 H\n0.128461 0.911473 0.258906 H\n0.887669 0.924353 0.276418 H\n0.348999 0.349729 0.463125 H\n0.305213 0.957841 0.355551 H\n0.568208 0.651282 0.387599 H\n0.431792 0.348718 0.612401 H\n0.694787 0.042159 0.644449 H\n0.651001 0.650271 0.536875 H\n0.112331 0.075647 0.723582 H\n0.871539 0.088527 0.741094 H\n0.412844 0.669471 0.718133 H\n0.912844 0.330529 0.781867 H\n0.371539 0.911473 0.758906 H\n0.612331 0.924353 0.776418 H\n0.151001 0.349729 0.963125 H\n0.194787 0.957841 0.855551 H\n0.931792 0.651282 0.887599 H\n0.639477 0.714966 0.077351 S\n0.139477 0.285034 0.422649 S\n0.860523 0.714966 0.577351 S\n0.360523 0.285034 0.922649 S\n0.074913 0.308445 0.005399 O\n0.395349 0.321770 0.082538 O\n0.877753 0.067585 0.192126 O\n0.738184 0.566689 0.129442 O\n0.663397 0.971538 0.074518 O\n0.111695 0.830076 0.168802 O\n0.548164 0.636129 0.193235 O\n0.048164 0.363871 0.306765 O\n0.611695 0.169924 0.331198 O\n0.163397 0.028462 0.425482 O\n0.238184 0.433311 0.370558 O\n0.377753 0.932415 0.307874 O\n0.425087 0.308445 0.505399 O\n0.895349 0.678230 0.417462 O\n0.104651 0.321770 0.582538 O\n0.574913 0.691555 0.494601 O\n0.622247 0.067585 0.692126 O\n0.761816 0.566689 0.629442 O\n0.836603 0.971538 0.574518 O\n0.388305 0.830076 0.668802 O\n0.951836 0.636129 0.693235 O\n0.451836 0.363871 0.806765 O\n0.888305 0.169924 0.831198 O\n0.336603 0.028462 0.925482 O\n0.261816 0.433311 0.870558 O\n0.122247 0.932415 0.807874 O\n0.604651 0.678230 0.917462 O\n0.925087 0.691555 0.994601 O\n",
"nsites": 62,
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],
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"density": 2.1020645032521323,
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"volume": 589.3580645827242,
"volume_molar": 5.7245116499328,
"formula_full": "Li4 Co2 H24 S4 O28",
"formula_reduced": "Li2CoH12(SO7)2",
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"updated_at": "2021-11-28T01:36:24.390000Z",
"spacegroup": 14
},
{
"id": "mp-1326565",
"created_at": "2022-09-04T14:44:07.870168Z",
"structure_string": "Mg14 Si8\n1.0\n5.144273 0.000000 0.000000\n-0.997761 5.962347 0.000000\n-0.164076 -3.067128 14.264222\nMg Si\n14 8\ndirect\n0.507954 0.780331 0.891132 Mg\n0.172775 0.305342 0.648088 Mg\n0.742468 0.034640 0.511024 Mg\n0.624093 0.068417 0.705104 Mg\n0.436322 0.279398 0.880293 Mg\n0.733594 0.943081 0.302026 Mg\n0.774443 0.439608 0.323301 Mg\n0.721634 0.530726 0.542117 Mg\n0.972880 0.544818 0.955098 Mg\n0.966259 0.036630 0.991676 Mg\n0.448275 0.399574 0.083919 Mg\n0.483183 0.893065 0.104771 Mg\n0.230638 0.769138 0.422667 Mg\n0.265678 0.268614 0.443225 Mg\n0.927157 0.241751 0.138231 Si\n0.048967 0.966651 0.817064 Si\n0.606943 0.569253 0.723728 Si\n0.293887 0.598809 0.267832 Si\n0.936774 0.652164 0.137938 Si\n0.098977 0.629929 0.753141 Si\n0.224068 0.869291 0.594769 Si\n0.283042 0.178772 0.266497 Si\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.1442372694350182,
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"volume": 437.51137115489195,
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"formula_full": "Mg14 Si8",
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"spacegroup": 1
},
{
"id": "mp-1224189",
"created_at": "2022-09-04T14:44:06.597948Z",
"structure_string": "Ho14 Mg6 Rh4\n1.0\n4.800576 8.299973 0.000000\n-4.800576 8.299973 0.000000\n0.000000 5.561198 7.860890\nHo Mg Rh\n14 6 4\ndirect\n0.652477 0.652477 0.654215 Ho\n0.652778 0.039597 0.656259 Ho\n0.039597 0.652778 0.656259 Ho\n0.654191 0.654191 0.040955 Ho\n0.435578 0.435578 0.060894 Ho\n0.063008 0.436408 0.436440 Ho\n0.436408 0.063008 0.436440 Ho\n0.065425 0.065425 0.433666 Ho\n0.810578 0.810578 0.188205 Ho\n0.188216 0.811352 0.811028 Ho\n0.811352 0.188216 0.811028 Ho\n0.189564 0.189564 0.812567 Ho\n0.810502 0.189930 0.189420 Ho\n0.189930 0.810502 0.189420 Ho\n0.420404 0.420404 0.419274 Mg\n0.420401 0.742140 0.416284 Mg\n0.742140 0.420401 0.416284 Mg\n0.416718 0.416718 0.746108 Mg\n0.436489 0.063974 0.065253 Mg\n0.063974 0.436489 0.065253 Mg\n0.860032 0.860032 0.856263 Rh\n0.856670 0.423005 0.858407 Rh\n0.423005 0.856670 0.858407 Rh\n0.860564 0.860564 0.421670 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mg",
"Rh"
],
"chemical_system": "Ho-Mg-Rh",
"density": 7.598462704527795,
"density_atomic": 0.03831241230244318,
"volume": 626.428840098631,
"volume_molar": 15.7185110466562,
"formula_full": "Ho14 Mg6 Rh4",
"formula_reduced": "Ho7Mg3Rh2",
"formula_anonymous": "A2B3C7",
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"updated_at": "2021-11-28T01:36:36.767000Z",
"spacegroup": 8
},
{
"id": "mp-1184164",
"created_at": "2022-09-04T14:44:08.292241Z",
"structure_string": "Er1 Ga1 O3\n1.0\n3.818299 0.000000 0.000000\n0.000000 3.818299 0.000000\n0.000000 0.000000 3.818299\nEr Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ga\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": [
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"Ga",
"O"
],
"chemical_system": "Er-Ga-O",
"density": 8.500686171255348,
"density_atomic": 0.08981734291992242,
"volume": 55.66853613625379,
"volume_molar": 6.704875210313337,
"formula_full": "Er1 Ga1 O3",
"formula_reduced": "ErGaO3",
"formula_anonymous": "ABC3",
"energy": -36.51778144,
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"energy_uncorrected": -34.45678144,
"band_gap": 2.9153,
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"total_magnetization": 0.0002579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.764000Z",
"spacegroup": 221
}
]
}