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{
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"id": "mp-760052",
"created_at": "2022-09-04T14:43:54.957404Z",
"structure_string": "Hf6 N6 O3\n1.0\n1.635790 6.817573 0.000000\n-1.635790 6.817573 0.000000\n0.000000 1.436976 8.066929\nHf N O\n6 6 3\ndirect\n0.030411 0.030411 0.199801 Hf\n0.638447 0.638447 0.526008 Hf\n0.695357 0.695357 0.866576 Hf\n0.305562 0.305562 0.131541 Hf\n0.364206 0.364206 0.479980 Hf\n0.964656 0.964656 0.813220 Hf\n0.535845 0.535845 0.351327 N\n0.169798 0.169798 0.035162 N\n0.121583 0.121583 0.709235 N\n0.795420 0.795420 0.620967 N\n0.874534 0.874534 0.272978 N\n0.827031 0.827031 0.963460 N\n0.214537 0.214537 0.380631 O\n0.465360 0.465360 0.661492 O\n0.497252 0.497252 0.987624 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 11.102258905137075,
"density_atomic": 0.08336728976655457,
"volume": 179.92668397884904,
"volume_molar": 7.2236254493377725,
"formula_full": "Hf6 N6 O3",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -161.11307166,
"energy_per_atom": -10.740871444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.88607166,
"band_gap": 1.7746000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.526000Z",
"spacegroup": 8
}
]
}