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{
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{
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{
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{
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"structure_string": "Cs3 La1 Cl6\n1.0\n0.000000 6.070143 6.070143\n6.070143 0.000000 6.070143\n6.070143 6.070143 0.000000\nCs La Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 La\n0.771165 0.228835 0.228835 Cl\n0.228835 0.228835 0.771165 Cl\n0.228835 0.771165 0.771165 Cl\n0.228835 0.771165 0.228835 Cl\n0.771165 0.228835 0.771165 Cl\n0.771165 0.771165 0.228835 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-La",
"density": 2.7853535771855293,
"density_atomic": 0.022354926047446565,
"volume": 447.3286996689584,
"volume_molar": 26.938763953942328,
"formula_full": "Cs3 La1 Cl6",
"formula_reduced": "Cs3LaCl6",
"formula_anonymous": "AB3C6",
"energy": -43.65400873,
"energy_per_atom": -4.3654008730000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.97000873,
"band_gap": 4.7152,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.480000Z",
"spacegroup": 225
},
{
"id": "mp-1113818",
"created_at": "2022-09-04T14:40:09.009757Z",
"structure_string": "Rb2 Al1 Cu1 F6\n1.0\n0.000000 4.187194 4.187194\n4.187194 0.000000 4.187194\n4.187194 4.187194 0.000000\nRb Al Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n0.779060 0.220940 0.220940 F\n0.220940 0.220940 0.779060 F\n0.220940 0.779060 0.779060 F\n0.220940 0.779060 0.220940 F\n0.779060 0.220940 0.779060 F\n0.779060 0.779060 0.220940 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Cu",
"F"
],
"chemical_system": "Al-Cu-F-Rb",
"density": 4.2462550553711695,
"density_atomic": 0.06810841214285533,
"volume": 146.82474139942218,
"volume_molar": 8.841992597579198,
"formula_full": "Rb2 Al1 Cu1 F6",
"formula_reduced": "Rb2AlCuF6",
"formula_anonymous": "ABC2D6",
"energy": -51.22194937,
"energy_per_atom": -5.122194937,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.44994937,
"band_gap": 1.2712999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.441000Z",
"spacegroup": 225
}
]
}