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"structure_string": "Ti4 Zn1 S8\n1.0\n6.547064 -3.410781 0.000000\n6.547064 3.410781 0.000000\n4.770172 0.000000 5.634088\nTi Zn S\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.258731 0.753498 0.753498 S\n0.246502 0.246502 0.741269 S\n0.741269 0.246502 0.246502 S\n0.246502 0.741269 0.246502 S\n0.258310 0.258310 0.258310 S\n0.741690 0.741690 0.741690 S\n0.753498 0.258731 0.753498 S\n0.753498 0.753498 0.258731 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"S"
],
"chemical_system": "S-Ti-Zn",
"density": 3.38803884447314,
"density_atomic": 0.05166415245406714,
"volume": 251.62514785387918,
"volume_molar": 11.656323531783633,
"formula_full": "Ti4 Zn1 S8",
"formula_reduced": "Ti4ZnS8",
"formula_anonymous": "AB4C8",
"energy": -85.56647826,
"energy_per_atom": -6.582036789230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.54247826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2369745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.787000Z",
"spacegroup": 166
},
{
"id": "mp-1410970",
"created_at": "2022-09-04T14:40:32.077689Z",
"structure_string": "Ti4 Zn2 S8\n1.0\n0.000000 5.079030 5.079030\n5.079030 0.000000 5.079030\n5.079030 5.079030 0.000000\nTi Zn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.895111 0.368296 0.368296 S\n0.368296 0.368296 0.895111 S\n0.368296 0.368296 0.368296 S\n0.354889 0.881704 0.881704 S\n0.881704 0.354889 0.881704 S\n0.881704 0.881704 0.354889 S\n0.368296 0.895111 0.368296 S\n0.881704 0.881704 0.881704 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"S"
],
"chemical_system": "S-Ti-Zn",
"density": 3.6678350140031375,
"density_atomic": 0.0534263747179251,
"volume": 262.0428594288067,
"volume_molar": 11.27184989023691,
"formula_full": "Ti4 Zn2 S8",
"formula_reduced": "Ti2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -87.83565504,
"energy_per_atom": -6.273975360000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.81165504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1150861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.592000Z",
"spacegroup": 227
}
]
}