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"id": "mp-27941",
"created_at": "2022-09-04T14:46:09.231734Z",
"structure_string": "Ag4 Cl4 O12\n1.0\n-4.336254 4.336254 4.082620\n4.336254 -4.336254 4.082620\n4.336254 4.336254 -4.082620\nAg Cl O\n4 4 12\ndirect\n0.297407 0.297407 0.000000 Ag\n0.702593 0.702593 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.190957 0.737686 0.928643 Cl\n0.737686 0.809043 0.546729 Cl\n0.262314 0.190957 0.453271 Cl\n0.809043 0.262314 0.071357 Cl\n0.258440 0.577391 0.835832 O\n0.577391 0.741560 0.318951 O\n0.422609 0.258440 0.681049 O\n0.741559 0.422608 0.164168 O\n0.062902 0.403547 0.167146 O\n0.403547 0.236401 0.340645 O\n0.895756 0.062902 0.659355 O\n0.236401 0.895756 0.832854 O\n0.763599 0.104244 0.167146 O\n0.104244 0.937098 0.340645 O\n0.596453 0.763599 0.659355 O\n0.937098 0.596453 0.832854 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 4.138469148530601,
"density_atomic": 0.06513308047166488,
"volume": 307.06362811598757,
"volume_molar": 9.245901953953855,
"formula_full": "Ag4 Cl4 O12",
"formula_reduced": "AgClO3",
"formula_anonymous": "ABC3",
"energy": -86.28634732,
"energy_per_atom": -4.314317366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.04234732,
"band_gap": 2.3983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.466000Z",
"spacegroup": 87
}
]
}