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"created_at": "2022-09-04T14:42:41.757580Z",
"structure_string": "Y1 Mg30 Co1 O32\n1.0\n8.587020 0.000000 0.000000\n0.000000 8.587020 0.000000\n0.000000 0.000000 8.580709\nY Mg Co O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259871 0.259871 0.000000 Mg\n0.740129 0.259871 0.000000 Mg\n0.259871 0.740129 0.000000 Mg\n0.740129 0.740129 0.000000 Mg\n0.251873 0.251873 0.500000 Mg\n0.748127 0.251873 0.500000 Mg\n0.251873 0.748127 0.500000 Mg\n0.748127 0.748127 0.500000 Mg\n0.257793 0.000000 0.255728 Mg\n0.742207 0.000000 0.255728 Mg\n0.253755 0.500000 0.248055 Mg\n0.746245 0.500000 0.248055 Mg\n0.257793 0.000000 0.744272 Mg\n0.742207 0.000000 0.744272 Mg\n0.253755 0.500000 0.751945 Mg\n0.746245 0.500000 0.751945 Mg\n0.000000 0.257793 0.255728 Mg\n0.500000 0.253755 0.248055 Mg\n0.000000 0.742207 0.255728 Mg\n0.500000 0.746245 0.248055 Mg\n0.000000 0.257793 0.744272 Mg\n0.500000 0.253755 0.751945 Mg\n0.000000 0.742207 0.744272 Mg\n0.500000 0.746245 0.751945 Mg\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.259616 O\n0.500000 0.000000 0.253568 O\n0.000000 0.500000 0.253568 O\n0.500000 0.500000 0.262504 O\n0.000000 0.000000 0.740384 O\n0.500000 0.000000 0.746432 O\n0.000000 0.500000 0.746432 O\n0.500000 0.500000 0.737496 O\n0.249518 0.249518 0.249241 O\n0.750482 0.249518 0.249241 O\n0.249518 0.750482 0.249241 O\n0.750482 0.750482 0.249241 O\n0.249518 0.249518 0.750759 O\n0.750482 0.249518 0.750759 O\n0.249518 0.750482 0.750759 O\n0.750482 0.750482 0.750759 O\n0.258256 0.000000 0.000000 O\n0.741744 0.000000 0.000000 O\n0.238715 0.500000 0.000000 O\n0.761285 0.500000 0.000000 O\n0.250830 0.000000 0.500000 O\n0.749170 0.000000 0.500000 O\n0.248061 0.500000 0.500000 O\n0.751939 0.500000 0.500000 O\n0.000000 0.258256 0.000000 O\n0.500000 0.238715 0.000000 O\n0.000000 0.741744 0.000000 O\n0.500000 0.761285 0.000000 O\n0.000000 0.250830 0.500000 O\n0.500000 0.248061 0.500000 O\n0.000000 0.749170 0.500000 O\n0.500000 0.751939 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Y",
"density": 3.6453043339899396,
"density_atomic": 0.10115138910552482,
"volume": 632.7149885527807,
"volume_molar": 5.9535917531666165,
"formula_full": "Y1 Mg30 Co1 O32",
"formula_reduced": "YMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -411.22324441,
"energy_per_atom": -6.42536319390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.60124441,
"band_gap": 1.0697,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0091269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.583000Z",
"spacegroup": 123
}
]
}