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"id": "mp-774420",
"created_at": "2022-09-04T14:41:49.106532Z",
"structure_string": "Fe4 Ni2 P6 O24\n1.0\n7.313982 -4.315543 0.000000\n7.313982 4.315543 0.000000\n4.767637 0.000000 7.027651\nFe Ni P O\n4 2 6 24\ndirect\n0.144236 0.144236 0.144236 Fe\n0.355764 0.355764 0.355764 Fe\n0.644236 0.644236 0.644236 Fe\n0.855764 0.855764 0.855764 Fe\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.046347 0.453653 P\n0.046347 0.453653 0.750000 P\n0.453653 0.750000 0.046347 P\n0.546347 0.250000 0.953653 P\n0.953653 0.546347 0.250000 P\n0.250000 0.953653 0.546347 P\n0.319756 0.109183 0.504838 O\n0.504838 0.319756 0.109183 O\n0.907591 0.061009 0.253978 O\n0.109183 0.504838 0.319756 O\n0.819756 0.004838 0.609183 O\n0.592409 0.246022 0.438991 O\n0.061009 0.253978 0.907591 O\n0.246022 0.438991 0.592409 O\n0.390817 0.180244 0.995162 O\n0.438991 0.592409 0.246022 O\n0.746022 0.092409 0.938991 O\n0.995162 0.390817 0.180244 O\n0.004838 0.609183 0.819756 O\n0.253978 0.907591 0.061009 O\n0.561009 0.407591 0.753978 O\n0.609183 0.819756 0.004838 O\n0.753978 0.561009 0.407591 O\n0.938991 0.746022 0.092409 O\n0.407591 0.753978 0.561009 O\n0.180244 0.995162 0.390817 O\n0.890817 0.495162 0.680244 O\n0.092409 0.938991 0.746022 O\n0.495162 0.680244 0.890817 O\n0.680244 0.890817 0.495162 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 3.4083550445337787,
"density_atomic": 0.08114709625608836,
"volume": 443.6387949901407,
"volume_molar": 7.421264638965029,
"formula_full": "Fe4 Ni2 P6 O24",
"formula_reduced": "Fe2Ni(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -275.84350035,
"energy_per_atom": -7.662319454166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.24950035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.2812185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.063000Z",
"spacegroup": 167
}
]
}