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"id": "mp-1443364",
"created_at": "2022-09-04T14:40:21.689835Z",
"structure_string": "Zn2 Ni4 S8\n1.0\n0.000000 4.860417 4.860417\n4.860417 0.000000 4.860417\n4.860417 4.860417 0.000000\nZn Ni S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.916415 0.361195 0.361195 S\n0.361195 0.361195 0.916415 S\n0.361195 0.361195 0.361195 S\n0.333585 0.888805 0.888805 S\n0.888805 0.333585 0.888805 S\n0.888805 0.888805 0.333585 S\n0.361195 0.916415 0.361195 S\n0.888805 0.888805 0.888805 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"S"
],
"chemical_system": "Ni-S-Zn",
"density": 4.498490498717814,
"density_atomic": 0.060964560378280144,
"volume": 229.64161330994824,
"volume_molar": 9.878100855042842,
"formula_full": "Zn2 Ni4 S8",
"formula_reduced": "Zn(NiS2)2",
"formula_anonymous": "AB2C4",
"energy": -67.84628094,
"energy_per_atom": -4.846162924285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.82228094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1833406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.642000Z",
"spacegroup": 227
}
]
}