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"id": "mp-1330582",
"created_at": "2022-09-04T14:43:11.524000Z",
"structure_string": "Ti4 Zn2 S10\n1.0\n3.836734 0.000000 0.000000\n0.000000 6.010079 0.000000\n0.000000 0.000000 14.964039\nTi Zn S\n4 2 10\ndirect\n0.000000 0.069220 0.847782 Ti\n0.500000 0.930780 0.652218 Ti\n0.500000 0.930780 0.347782 Ti\n0.000000 0.069220 0.152218 Ti\n0.500000 0.612140 0.000000 Zn\n0.000000 0.387860 0.500000 Zn\n0.500000 0.100021 0.500000 S\n0.000000 0.899979 0.000000 S\n0.500000 0.855582 0.815331 S\n0.000000 0.144418 0.684669 S\n0.500000 0.855582 0.184669 S\n0.000000 0.144418 0.315331 S\n0.000000 0.414617 0.104785 S\n0.500000 0.585383 0.395215 S\n0.500000 0.585383 0.604785 S\n0.000000 0.414617 0.895215 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"S"
],
"chemical_system": "S-Ti-Zn",
"density": 3.0940415293036683,
"density_atomic": 0.046369165486310156,
"volume": 345.0568892537817,
"volume_molar": 12.98738223308753,
"formula_full": "Ti4 Zn2 S10",
"formula_reduced": "Ti2ZnS5",
"formula_anonymous": "AB2C5",
"energy": -93.90716113,
"energy_per_atom": -5.869197570625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.87716113,
"band_gap": 0.5429999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.242000Z",
"spacegroup": 59
}
]
}