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"id": "mp-755251",
"created_at": "2022-09-04T14:46:09.446181Z",
"structure_string": "Gd4 Hf2 O10\n1.0\n2.773779 5.978207 0.000000\n-2.773779 5.978207 0.000000\n0.000000 2.991371 7.126935\nGd Hf O\n4 2 10\ndirect\n0.366432 0.353409 0.750210 Gd\n0.353409 0.366432 0.250210 Gd\n0.646591 0.633568 0.749790 Gd\n0.633568 0.646591 0.249790 Gd\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.249672 0.603583 0.956119 O\n0.603583 0.249672 0.456119 O\n0.978138 0.678454 0.641446 O\n0.321546 0.021862 0.858554 O\n0.678454 0.978138 0.141446 O\n0.021862 0.321546 0.358554 O\n0.396417 0.750328 0.543881 O\n0.828697 0.171303 0.750000 O\n0.750328 0.396417 0.043881 O\n0.171303 0.828697 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Gd",
"Hf",
"O"
],
"chemical_system": "Gd-Hf-O",
"density": 8.050971026671442,
"density_atomic": 0.06769309711257282,
"volume": 236.36087994898784,
"volume_molar": 8.896240557564164,
"formula_full": "Gd4 Hf2 O10",
"formula_reduced": "Gd2HfO5",
"formula_anonymous": "AB2C5",
"energy": -188.35879747,
"energy_per_atom": -11.772424841875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.48879747,
"band_gap": 2.9160000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.861000Z",
"spacegroup": 15
}
]
}