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"id": "mp-1233710",
"created_at": "2022-09-04T14:43:17.154438Z",
"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.448149 -0.023873 0.007073\n2.726647 -4.862364 0.672009\n2.755328 2.948465 -10.780638\nCa Hf N O\n1 8 8 4\ndirect\n0.745723 0.376068 0.142261 Ca\n0.253862 0.214821 0.296062 Hf\n0.112211 0.019718 0.773454 Hf\n0.266302 0.553927 0.968540 Hf\n0.651547 0.185345 0.557000 Hf\n0.475935 0.709612 0.465549 Hf\n0.955016 0.815879 0.267276 Hf\n0.558000 0.938417 0.001358 Hf\n0.859882 0.609350 0.707432 Hf\n0.504746 0.025864 0.402527 N\n0.208922 0.360744 0.122322 N\n0.263224 0.604634 0.632831 N\n0.868419 0.236606 0.394449 N\n0.403102 0.777318 0.866926 N\n0.796871 0.916719 0.122209 N\n0.983029 0.185412 0.628013 N\n0.697408 0.111901 0.876103 N\n0.354370 0.785869 0.126401 O\n0.306972 0.580003 0.340850 O\n0.028119 0.467639 0.863118 O\n0.608680 0.864535 0.620590 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Hf",
"N",
"O"
],
"chemical_system": "Ca-Hf-N-O",
"density": 9.95628833889195,
"density_atomic": 0.07658661107819387,
"volume": 274.1993633659974,
"volume_molar": 7.863176964249636,
"formula_full": "Ca1 Hf8 N8 O4",
"formula_reduced": "CaHf8(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -216.50983928,
"energy_per_atom": -10.309992346666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.87383928,
"band_gap": 0.2686999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.365000Z",
"spacegroup": 1
}
]
}