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{
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{
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{
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{
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"structure_string": "Cd14 I28\n1.0\n2.171151 -3.760544 0.000000\n2.171151 3.760544 0.000000\n0.000000 0.000000 103.171522\nCd I\n14 28\ndirect\n0.000000 0.000000 0.803569 Cd\n0.000000 0.000000 0.517848 Cd\n0.666667 0.333333 0.303580 Cd\n0.666667 0.333333 0.160712 Cd\n0.666667 0.333333 0.589282 Cd\n0.666667 0.333333 0.374991 Cd\n0.000000 0.000000 0.232146 Cd\n0.000000 0.000000 0.946431 Cd\n0.000000 0.000000 0.660713 Cd\n0.000000 0.000000 0.732149 Cd\n0.666667 0.333333 0.017857 Cd\n0.666667 0.333333 0.446440 Cd\n0.000000 0.000000 0.089284 Cd\n0.000000 0.000000 0.874999 Cd\n0.666667 0.333333 0.072533 I\n0.333333 0.666667 0.534601 I\n0.333333 0.666667 0.177467 I\n0.333333 0.666667 0.106048 I\n0.333333 0.666667 0.463180 I\n0.666667 0.333333 0.786822 I\n0.333333 0.666667 0.820331 I\n0.000000 0.000000 0.286811 I\n0.666667 0.333333 0.643946 I\n0.333333 0.666667 0.320338 I\n0.333333 0.666667 0.606048 I\n0.000000 0.000000 0.143951 I\n0.333333 0.666667 0.963174 I\n0.000000 0.000000 0.358233 I\n0.000000 0.000000 0.001120 I\n0.666667 0.333333 0.858255 I\n0.666667 0.333333 0.929672 I\n0.333333 0.666667 0.677464 I\n0.666667 0.333333 0.715396 I\n0.666667 0.333333 0.215394 I\n0.333333 0.666667 0.034613 I\n0.333333 0.666667 0.891743 I\n0.333333 0.666667 0.248907 I\n0.333333 0.666667 0.391736 I\n0.666667 0.333333 0.501088 I\n0.000000 0.000000 0.572540 I\n0.000000 0.000000 0.429677 I\n0.333333 0.666667 0.748909 I\n",
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{
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"id": "mp-1223904",
"created_at": "2022-09-04T14:40:19.990438Z",
"structure_string": "Ho2 O3\n1.0\n3.765265 0.000000 0.000000\n0.000000 3.765265 0.000000\n0.000000 0.000000 5.523156\nHo O\n2 3\ndirect\n0.500000 0.000000 0.789127 Ho\n0.000000 0.500000 0.210873 Ho\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ho",
"O"
],
"chemical_system": "Ho-O",
"density": 8.013094783542625,
"density_atomic": 0.06385451340293066,
"volume": 78.30300057960383,
"volume_molar": 9.43103382841472,
"formula_full": "Ho2 O3",
"formula_reduced": "Ho2O3",
"formula_anonymous": "A2B3",
"energy": -42.86214504,
"energy_per_atom": -8.572429008,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.80114504,
"band_gap": 1.517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.608000Z",
"spacegroup": 115
}
]
}