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{
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"structure_string": "Cs1 Sn1 Br3\n1.0\n5.886001 0.000000 0.000000\n0.000000 5.886001 0.000000\n0.000000 0.000000 5.886001\nCs Sn Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Sn",
"Br"
],
"chemical_system": "Br-Cs-Sn",
"density": 4.000913232180879,
"density_atomic": 0.024519353201101084,
"volume": 203.92055039100566,
"volume_molar": 24.56076516622618,
"formula_full": "Cs1 Sn1 Br3",
"formula_reduced": "CsSnBr3",
"formula_anonymous": "ABC3",
"energy": -17.632834080000002,
"energy_per_atom": -3.5265668160000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.03083408,
"band_gap": 0.5984,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.323000Z",
"spacegroup": 221
},
{
"id": "mp-1185475",
"created_at": "2022-09-04T14:45:10.404462Z",
"structure_string": "Lu6 Mg2\n1.0\n3.432147 -5.944653 0.000000\n3.432147 5.944653 0.000000\n0.000000 0.000000 5.471317\nLu Mg\n6 2\ndirect\n0.168356 0.336713 0.250000 Lu\n0.168356 0.831644 0.250000 Lu\n0.663287 0.831644 0.250000 Lu\n0.336713 0.168356 0.750000 Lu\n0.831644 0.168356 0.750000 Lu\n0.831644 0.663287 0.750000 Lu\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 8.169587019345512,
"density_atomic": 0.03583238566116862,
"volume": 223.26171848137815,
"volume_molar": 16.80641868767941,
"formula_full": "Lu6 Mg2",
"formula_reduced": "Lu3Mg",
"formula_anonymous": "AB3",
"energy": -30.24578962,
"energy_per_atom": -3.7807237025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.24578962,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0107239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.899000Z",
"spacegroup": 194
},
{
"id": "mp-581775",
"created_at": "2022-09-04T14:45:10.405349Z",
"structure_string": "Cs10 K6 Pb36\n1.0\n10.127881 0.000000 0.000000\n-2.727226 15.417141 0.000000\n-2.000652 -4.444605 15.025949\nCs K Pb\n10 6 36\ndirect\n0.746607 0.651604 0.828869 Cs\n0.400786 0.335785 0.469057 Cs\n0.063924 0.336509 0.266481 Cs\n0.667910 0.063189 0.817694 Cs\n0.204678 0.121831 0.834344 Cs\n0.810887 0.847056 0.383585 Cs\n0.282308 0.028758 0.472765 Cs\n0.594686 0.155990 0.177568 Cs\n0.473996 0.846513 0.179907 Cs\n0.129644 0.533361 0.820189 Cs\n0.033811 0.642282 0.206193 K\n0.505253 0.372117 0.764661 K\n0.954747 0.336761 0.993782 K\n0.920010 0.851404 0.656393 K\n0.833512 0.538511 0.450296 K\n0.357968 0.815417 0.882560 K\n0.003302 0.179497 0.440162 Pb\n0.722277 0.930921 0.005856 Pb\n0.153885 0.682596 0.638467 Pb\n0.469907 0.597210 0.011370 Pb\n0.760084 0.290314 0.438417 Pb\n0.820657 0.788566 0.097330 Pb\n0.402540 0.586653 0.638147 Pb\n0.336868 0.296044 0.097864 Pb\n0.566950 0.294502 0.975619 Pb\n0.636823 0.195732 0.609420 Pb\n0.054284 0.393699 0.552615 Pb\n0.147985 0.774463 0.481622 Pb\n0.726659 0.410638 0.168158 Pb\n0.637473 0.606904 0.198799 Pb\n0.537950 0.888247 0.553252 Pb\n0.152265 0.250670 0.642991 Pb\n0.088484 0.782282 0.011387 Pb\n0.306711 0.890394 0.674194 Pb\n0.552547 0.794233 0.706840 Pb\n0.719081 0.502119 0.010777 Pb\n0.235441 0.577697 0.450904 Pb\n0.238278 0.988381 0.042919 Pb\n0.982648 0.095221 0.048448 Pb\n0.491850 0.451489 0.274268 Pb\n0.694675 0.083422 0.427154 Pb\n0.870047 0.002907 0.209272 Pb\n0.300493 0.511390 0.138870 Pb\n0.966345 0.905608 0.902148 Pb\n0.891403 0.087883 0.602679 Pb\n0.787022 0.400929 0.640181 Pb\n0.178844 0.099377 0.224546 Pb\n0.910877 0.277944 0.748661 Pb\n0.383517 0.733038 0.376172 Pb\n0.573779 0.673721 0.512419 Pb\n0.113886 0.892087 0.212865 Pb\n0.319835 0.389735 0.944364 Pb\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cs",
"K",
"Pb"
],
"chemical_system": "Cs-K-Pb",
"density": 6.385989746572484,
"density_atomic": 0.022163533422164608,
"volume": 2346.196295036489,
"volume_molar": 27.171392960192744,
"formula_full": "Cs10 K6 Pb36",
"formula_reduced": "Cs5(KPb6)3",
"formula_anonymous": "A3B5C18",
"energy": -158.31020491,
"energy_per_atom": -3.0444270175000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.31020491,
"band_gap": 0.6379000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3231208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.360000Z",
"spacegroup": 1
}
]
}