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{
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{
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{
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{
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{
"id": "mp-1004530",
"created_at": "2022-09-04T14:44:48.552022Z",
"structure_string": "Cs1 B1 Pb1 I2 F4\n1.0\n4.358435 4.313647 0.000000\n-4.358435 4.313647 0.000000\n0.000000 0.139024 7.004020\nCs B Pb I F\n1 1 1 2 4\ndirect\n0.484810 0.515190 0.000000 Cs\n0.011902 0.988098 0.000000 B\n0.005072 0.994928 0.500000 Pb\n0.507381 0.004179 0.380849 I\n0.995821 0.492619 0.619151 I\n0.014311 0.801042 0.121100 F\n0.198958 0.985689 0.878900 F\n0.014558 0.177541 0.115213 F\n0.822459 0.985442 0.884787 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Cs",
"B",
"Pb",
"I",
"F"
],
"chemical_system": "B-Cs-F-I-Pb",
"density": 4.29204655446947,
"density_atomic": 0.034173539297364636,
"volume": 263.361658904732,
"volume_molar": 17.622233119015597,
"formula_full": "Cs1 B1 Pb1 I2 F4",
"formula_reduced": "CsBPb(IF2)2",
"formula_anonymous": "ABCD2E4",
"energy": -44.07815158,
"energy_per_atom": -4.897572397777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.47215158,
"band_gap": 2.7223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.592000Z",
"spacegroup": 5
}
]
}