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{
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"id": "mp-561480",
"created_at": "2022-09-04T14:48:25.590369Z",
"structure_string": "Na4 Ni4 F12\n1.0\n5.400535 0.000000 0.000000\n0.000000 5.606525 0.000000\n0.000000 0.000000 7.762195\nNa Ni F\n4 4 12\ndirect\n0.016424 0.940452 0.750000 Na\n0.516424 0.559548 0.250000 Na\n0.483577 0.440452 0.750000 Na\n0.983576 0.059548 0.250000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.696004 0.299992 0.445511 F\n0.196004 0.200008 0.554489 F\n0.803996 0.799992 0.054489 F\n0.303996 0.700008 0.945511 F\n0.303996 0.700008 0.554489 F\n0.803996 0.799992 0.445511 F\n0.196004 0.200008 0.945511 F\n0.696004 0.299992 0.054489 F\n0.104938 0.463490 0.250000 F\n0.604938 0.036510 0.750000 F\n0.395062 0.963490 0.250000 F\n0.895062 0.536510 0.750000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Ni",
"F"
],
"chemical_system": "F-Na-Ni",
"density": 3.9192480248811585,
"density_atomic": 0.08509712717281642,
"volume": 235.0255603738975,
"volume_molar": 7.076785033847444,
"formula_full": "Na4 Ni4 F12",
"formula_reduced": "NaNiF3",
"formula_anonymous": "ABC3",
"energy": -103.31940605,
"energy_per_atom": -5.1659703025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.61140605,
"band_gap": 4.610799999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.594000Z",
"spacegroup": 62
}
]
}