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"structure_string": "Y2 Cr2 O6\n1.0\n1.762127 -3.052094 0.000000\n1.762127 3.052094 0.000000\n0.000000 0.000000 12.066392\nY Cr O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.333333 0.666667 0.413364 O\n0.666667 0.333333 0.913364 O\n0.666667 0.333333 0.586636 O\n0.333333 0.666667 0.086636 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Cr",
"O"
],
"chemical_system": "Cr-O-Y",
"density": 4.83357942580998,
"density_atomic": 0.07704730696859413,
"volume": 129.79038974167105,
"volume_molar": 7.816159963196031,
"formula_full": "Y2 Cr2 O6",
"formula_reduced": "YCrO3",
"formula_anonymous": "ABC3",
"energy": -91.7906091,
"energy_per_atom": -9.17906091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.6706091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.344000Z",
"spacegroup": 194
}
]
}