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"id": "mp-754837",
"created_at": "2022-09-04T14:45:26.345981Z",
"structure_string": "Hf8 N8 O4\n1.0\n5.436634 0.000000 0.000000\n2.687903 4.770822 0.000000\n2.635654 1.443891 9.740731\nHf N O\n8 8 4\ndirect\n0.692217 0.686720 0.963588 Hf\n0.830288 0.817883 0.535658 Hf\n0.411246 0.440619 0.714493 Hf\n0.919906 0.952391 0.214298 Hf\n0.087421 0.066935 0.785952 Hf\n0.567067 0.580189 0.284916 Hf\n0.200421 0.167874 0.465301 Hf\n0.319224 0.310544 0.035653 Hf\n0.084159 0.675362 0.873970 N\n0.418321 0.828348 0.621810 N\n0.383920 0.074573 0.874525 N\n0.112077 0.424370 0.627817 N\n0.169831 0.867860 0.376860 N\n0.621676 0.919901 0.125372 N\n0.577800 0.173143 0.370059 N\n0.920760 0.327611 0.121324 N\n0.680705 0.373515 0.875726 O\n0.811549 0.128808 0.625924 O\n0.872759 0.563122 0.379061 O\n0.318650 0.620234 0.127693 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.542189132073084,
"density_atomic": 0.07916170426729102,
"volume": 252.6474156300326,
"volume_molar": 7.607391497871403,
"formula_full": "Hf8 N8 O4",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -215.36708741,
"energy_per_atom": -10.7683543705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.73108741,
"band_gap": 2.436,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.110000Z",
"spacegroup": 1
}
]
}