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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.251000Z",
"spacegroup": 1
},
{
"id": "mp-756342",
"created_at": "2022-09-04T14:46:02.110553Z",
"structure_string": "Ag2 Br2 O8\n1.0\n-2.590699 2.590699 6.548981\n2.590699 -2.590699 6.548981\n2.590699 2.590699 -6.548981\nAg Br O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Br\n0.250000 0.750000 0.500000 Br\n0.661871 0.298645 0.101908 O\n0.553263 0.690037 0.601908 O\n0.309963 0.911871 0.863226 O\n0.701355 0.803263 0.363226 O\n0.440037 0.338129 0.636774 O\n0.048645 0.446737 0.136774 O\n0.088129 0.951355 0.398092 O\n0.196737 0.559963 0.898092 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Br",
"O"
],
"chemical_system": "Ag-Br-O",
"density": 4.755707016479074,
"density_atomic": 0.06825172139737293,
"volume": 175.81974130929234,
"volume_molar": 8.82342692126121,
"formula_full": "Ag2 Br2 O8",
"formula_reduced": "AgBrO4",
"formula_anonymous": "ABC4",
"energy": -50.72712919,
"energy_per_atom": -4.227260765833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.23112919,
"band_gap": 0.8743000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.391000Z",
"spacegroup": 88
}
]
}