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{
"id": "mp-1213040",
"created_at": "2022-09-04T14:48:27.982478Z",
"structure_string": "Er1 Mn4 Cu3 O12\n1.0\n-3.698263 3.698263 3.698263\n3.698263 -3.698263 3.698263\n3.698263 3.698263 -3.698263\nEr Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.831036 0.698186 0.529221 O\n0.168964 0.301814 0.470779 O\n0.168964 0.698186 0.867150 O\n0.831036 0.301814 0.132850 O\n0.698186 0.529221 0.831036 O\n0.301814 0.470779 0.168964 O\n0.698186 0.867150 0.168964 O\n0.301814 0.132850 0.831036 O\n0.529221 0.831036 0.698186 O\n0.470779 0.168964 0.301814 O\n0.132850 0.831036 0.301814 O\n0.867150 0.168964 0.698186 O\n",
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{
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{
"id": "mp-1222678",
"created_at": "2022-09-04T14:48:27.989319Z",
"structure_string": "Li2 Br1 O1\n1.0\n4.015102 0.000000 0.000000\n0.000000 4.015102 0.000000\n0.000000 0.000000 3.899511\nLi Br O\n2 1 1\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 O\n",
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"chemical_system": "Br-Li-O",
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"spacegroup": 123
},
{
"id": "mp-1238887",
"created_at": "2022-09-04T14:48:27.990973Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n-3.471331 3.575068 4.973504\n3.471331 -3.575068 4.973504\n3.471331 3.575068 -4.973504\nTi Cr Cu S\n2 2 2 8\ndirect\n0.009265 0.764937 0.255671 Ti\n0.990735 0.246406 0.755671 Ti\n0.000000 0.247965 0.247965 Cr\n0.500000 0.247965 0.747965 Cr\n0.621109 0.611548 0.490440 Cu\n0.378891 0.869331 0.990440 Cu\n0.248823 0.009609 0.260786 S\n0.765732 0.009158 0.263385 S\n0.245774 0.009158 0.743427 S\n0.241901 0.471803 0.729902 S\n0.758099 0.488002 0.229902 S\n0.751177 0.011963 0.760786 S\n0.754226 0.497653 0.763385 S\n0.234268 0.497653 0.243427 S\n",
"nsites": 14,
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"elements": [
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"volume": 246.88960017026614,
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"formula_full": "Ti2 Cr2 Cu2 S8",
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{
"id": "mp-1229007",
"created_at": "2022-09-04T14:48:27.996355Z",
"structure_string": "Ag1 Sb1 Te1 Se1\n1.0\n4.117145 0.000000 0.000000\n0.000000 4.117145 0.000000\n0.000000 0.000000 6.211630\nAg Sb Te Se\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Se\n",
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"volume": 105.29261306507541,
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"formula_full": "Ag1 Sb1 Te1 Se1",
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"updated_at": "2021-11-28T01:39:29.291000Z",
"spacegroup": 123
},
{
"id": "mp-20517",
"created_at": "2022-09-04T14:48:27.997150Z",
"structure_string": "B4 Pd12\n1.0\n4.897730 0.000000 0.000000\n0.000000 5.534728 0.000000\n0.000000 0.000000 7.708901\nB Pd\n4 12\ndirect\n0.565532 0.112320 0.750000 B\n0.065532 0.387680 0.250000 B\n0.934468 0.612320 0.750000 B\n0.434468 0.887680 0.250000 B\n0.673930 0.820878 0.927829 Pd\n0.173930 0.679122 0.072171 Pd\n0.826070 0.320878 0.572171 Pd\n0.326070 0.179122 0.427829 Pd\n0.842095 0.039203 0.250000 Pd\n0.342095 0.460797 0.750000 Pd\n0.657905 0.539203 0.250000 Pd\n0.157905 0.960797 0.750000 Pd\n0.673930 0.820878 0.572171 Pd\n0.173930 0.679122 0.427829 Pd\n0.826070 0.320878 0.927829 Pd\n0.326070 0.179122 0.072171 Pd\n",
"nsites": 16,
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"chemical_system": "B-Pd",
"density": 10.491386022522752,
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"volume": 208.96983070686161,
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"formula_full": "B4 Pd12",
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"spacegroup": 62
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{
"id": "mp-1214399",
"created_at": "2022-09-04T14:48:27.997423Z",
"structure_string": "Bi4 Pb12 S18\n1.0\n2.074328 -6.904373 0.000000\n2.074328 6.904373 0.000000\n0.000000 0.000000 32.198150\nBi Pb S\n4 12 18\ndirect\n0.543031 0.456969 0.116226 Bi\n0.456969 0.543031 0.883774 Bi\n0.456969 0.543031 0.616226 Bi\n0.543031 0.456969 0.383774 Bi\n0.729349 0.270651 0.557405 Pb\n0.270651 0.729349 0.442595 Pb\n0.270651 0.729349 0.057405 Pb\n0.729349 0.270651 0.942595 Pb\n0.073554 0.926446 0.250000 Pb\n0.926446 0.073554 0.750000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.816545 0.183455 0.174617 Pb\n0.183455 0.816545 0.825383 Pb\n0.183455 0.816545 0.674617 Pb\n0.816545 0.183455 0.325383 Pb\n0.637550 0.362450 0.029123 S\n0.362450 0.637550 0.970877 S\n0.362450 0.637550 0.529123 S\n0.637550 0.362450 0.470877 S\n0.915657 0.084343 0.085148 S\n0.084343 0.915657 0.914852 S\n0.084343 0.915657 0.585148 S\n0.915657 0.084343 0.414852 S\n0.714488 0.285512 0.250000 S\n0.285512 0.714488 0.750000 S\n0.458653 0.541347 0.191047 S\n0.541347 0.458653 0.808953 S\n0.541347 0.458653 0.691047 S\n0.458653 0.541347 0.308953 S\n0.827811 0.172189 0.637928 S\n0.172189 0.827811 0.362072 S\n0.172189 0.827811 0.137928 S\n0.827811 0.172189 0.862072 S\n",
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"volume": 922.279573663879,
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"formula_full": "Bi4 Pb12 S18",
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"energy": -159.85593077,
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"spacegroup": 63
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{
"id": "mp-1042220",
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"structure_string": "Ba1 Cu1 Re1 O5\n1.0\n3.814851 0.000000 0.000000\n0.000000 3.814851 0.000000\n0.000000 0.000000 8.318249\nBa Cu Re O\n1 1 1 5\ndirect\n0.000000 0.000000 0.029359 Ba\n0.500000 0.500000 0.286422 Cu\n0.500000 0.500000 0.680299 Re\n0.000000 0.500000 0.667343 O\n0.500000 0.000000 0.667343 O\n0.000000 0.500000 0.245412 O\n0.500000 0.000000 0.245412 O\n0.500000 0.500000 0.903116 O\n",
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"formula_full": "Ba1 Cu1 Re1 O5",
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{
"id": "mp-1521941",
"created_at": "2022-09-04T14:48:28.003057Z",
"structure_string": "Na1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.080883 -4.080883\n4.080883 -0.000000 -4.080883\n4.080883 -4.080883 0.000000\nNa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.746291 0.253709 0.253709 O\n0.253709 0.746291 0.746291 O\n0.746291 0.253709 0.746291 O\n0.253709 0.746291 0.253709 O\n0.746291 0.746291 0.253709 O\n0.253709 0.253709 0.746291 O\n",
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"formula_full": "Na1 Sr1 Hf1 Nb1 O6",
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{
"id": "mp-757693",
"created_at": "2022-09-04T14:48:28.011051Z",
"structure_string": "Li8 Fe4 C4 O20\n1.0\n2.914538 0.000000 0.000000\n0.000000 9.340872 0.000000\n0.000000 0.000000 12.292316\nLi Fe C O\n8 4 4 20\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.007595 0.779872 Li\n0.000000 0.492405 0.279872 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.507595 0.720128 Li\n0.000000 0.992405 0.220128 Li\n0.500000 0.245512 0.613338 Fe\n0.500000 0.254488 0.113338 Fe\n0.500000 0.745512 0.886662 Fe\n0.500000 0.754488 0.386662 Fe\n0.500000 0.229012 0.361244 C\n0.500000 0.270988 0.861244 C\n0.500000 0.729012 0.138756 C\n0.500000 0.770988 0.638756 C\n0.000000 0.119919 0.642229 O\n0.000000 0.125818 0.080468 O\n0.500000 0.134410 0.861011 O\n0.500000 0.155751 0.270313 O\n0.500000 0.155068 0.451820 O\n0.500000 0.344932 0.951820 O\n0.500000 0.344249 0.770313 O\n0.500000 0.365590 0.361011 O\n0.000000 0.374182 0.580468 O\n0.000000 0.380081 0.142229 O\n0.000000 0.619919 0.857771 O\n0.000000 0.625818 0.419532 O\n0.500000 0.634410 0.638989 O\n0.500000 0.655751 0.229687 O\n0.500000 0.655068 0.048180 O\n0.500000 0.844932 0.548180 O\n0.500000 0.844249 0.729687 O\n0.500000 0.865590 0.138989 O\n0.000000 0.874182 0.919532 O\n0.000000 0.880081 0.357771 O\n",
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"volume": 334.65002296073715,
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{
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"structure_string": "Cs2 Hf1 Br6\n1.0\n0.000000 5.572002 5.572002\n5.572002 0.000000 5.572002\n5.572002 5.572002 0.000000\nCs Hf Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Hf\n0.764317 0.235683 0.764317 Br\n0.235683 0.235683 0.764317 Br\n0.764317 0.764317 0.235683 Br\n0.235683 0.764317 0.235683 Br\n0.235683 0.764317 0.764317 Br\n0.764317 0.235683 0.235683 Br\n",
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{
"id": "mp-9348",
"created_at": "2022-09-04T14:48:28.021094Z",
"structure_string": "K1 Rb2 Sc1 F6\n1.0\n-3.208500 3.208500 4.646601\n3.208500 -3.208500 4.646601\n3.208500 3.208500 -4.646601\nK Rb Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.159696 0.275281 0.434976 F\n0.724719 0.159696 0.884415 F\n0.275281 0.840304 0.115585 F\n0.840304 0.724719 0.565024 F\n0.779771 0.779771 0.000000 F\n0.220229 0.220229 0.000000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Sc",
"F"
],
"chemical_system": "F-K-Rb-Sc",
"density": 3.202231578640669,
"density_atomic": 0.05226374664203246,
"volume": 191.33722020528901,
"volume_molar": 11.522596727033664,
"formula_full": "K1 Rb2 Sc1 F6",
"formula_reduced": "KRb2ScF6",
"formula_anonymous": "ABC2D6",
"energy": -56.57269792,
"energy_per_atom": -5.657269792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.80069792,
"band_gap": 6.517799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:19.947000Z",
"spacegroup": 87
}
]
}