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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2702516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.630000Z",
"spacegroup": 166
},
{
"id": "mp-760007",
"created_at": "2022-09-04T14:39:32.520069Z",
"structure_string": "Hf6 N4 O6\n1.0\n2.020526 -5.271758 0.000000\n2.020526 5.271758 0.000000\n0.000000 0.000000 10.569483\nHf N O\n6 4 6\ndirect\n0.808119 0.191881 0.250000 Hf\n0.856062 0.143938 0.943334 Hf\n0.856062 0.143938 0.556666 Hf\n0.191881 0.808119 0.750000 Hf\n0.143938 0.856062 0.056666 Hf\n0.143938 0.856062 0.443334 Hf\n0.699656 0.300344 0.421053 N\n0.699656 0.300344 0.078947 N\n0.300344 0.699656 0.578947 N\n0.300344 0.699656 0.921053 N\n0.752248 0.247752 0.750000 O\n0.956530 0.043470 0.115973 O\n0.956530 0.043470 0.384027 O\n0.247752 0.752248 0.250000 O\n0.043470 0.956530 0.884027 O\n0.043470 0.956530 0.615973 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 9.019009349336683,
"density_atomic": 0.07105854872654377,
"volume": 225.16643369080285,
"volume_molar": 8.47489973820763,
"formula_full": "Hf6 N4 O6",
"formula_reduced": "Hf3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -172.50468746,
"energy_per_atom": -10.78154296625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.93868746,
"band_gap": 3.2891000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.275000Z",
"spacegroup": 63
}
]
}