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{
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{
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{
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{
"id": "mp-1045350",
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"structure_string": "Ti4 Zn2 S8\n1.0\n-3.534809 3.582221 4.953404\n3.534809 -3.582221 4.953404\n3.534809 3.582221 -4.953404\nTi Zn S\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.749330 0.257508 0.008177 S\n0.244475 0.748945 0.495530 S\n0.749330 0.741153 0.491823 S\n0.246585 0.251055 0.995530 S\n0.250670 0.258847 0.508177 S\n0.755525 0.251055 0.504470 S\n0.753415 0.748945 0.004470 S\n0.250670 0.742492 0.991823 S\n",
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{
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"id": "mp-1387289",
"created_at": "2022-09-04T14:40:33.436818Z",
"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
}
]
}