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"formula_anonymous": "ABC2D6",
"energy": -42.52466041,
"energy_per_atom": -4.252466041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.75266041,
"band_gap": 2.4767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.301000Z",
"spacegroup": 225
},
{
"id": "mp-989511",
"created_at": "2022-09-04T14:45:05.238774Z",
"structure_string": "Cs2 As1 Br1 Cl6\n1.0\n0.000000 5.515873 5.515873\n5.515873 0.000000 5.515873\n5.515873 5.515873 0.000000\nCs As Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Br\n0.214181 0.785819 0.785819 Cl\n0.214181 0.785819 0.214181 Cl\n0.785819 0.214181 0.785819 Cl\n0.785819 0.785819 0.214181 Cl\n0.214181 0.214181 0.785819 Cl\n0.785819 0.214181 0.214181 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"As",
"Br",
"Cl"
],
"chemical_system": "As-Br-Cl-Cs",
"density": 3.1334530388971173,
"density_atomic": 0.029793891348987824,
"volume": 335.63927191872926,
"volume_molar": 20.212669400785032,
"formula_full": "Cs2 As1 Br1 Cl6",
"formula_reduced": "Cs2AsBrCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.54014427,
"energy_per_atom": -3.354014427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.85614427,
"band_gap": 0.0675,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.242000Z",
"spacegroup": 225
},
{
"id": "mp-989512",
"created_at": "2022-09-04T14:43:24.939344Z",
"structure_string": "Li1 Tl2 In1 Cl6\n1.0\n0.000000 5.120585 5.120585\n5.120585 0.000000 5.120585\n5.120585 5.120585 0.000000\nLi Tl In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 In\n0.248142 0.751858 0.751858 Cl\n0.248142 0.751858 0.248142 Cl\n0.751858 0.248142 0.751858 Cl\n0.751858 0.751858 0.248142 Cl\n0.248142 0.248142 0.751858 Cl\n0.751858 0.248142 0.248142 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Tl",
"In",
"Cl"
],
"chemical_system": "Cl-In-Li-Tl",
"density": 4.59612192440054,
"density_atomic": 0.03724013659643652,
"volume": 268.52747905755245,
"volume_molar": 16.17110276812533,
"formula_full": "Li1 Tl2 In1 Cl6",
"formula_reduced": "LiTl2InCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.23921788,
"energy_per_atom": -3.6239217879999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.55521788,
"band_gap": 2.8728,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.455000Z",
"spacegroup": 225
}
]
}