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{
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{
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{
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{
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{
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"id": "mp-554115",
"created_at": "2022-09-04T14:42:05.953535Z",
"structure_string": "Zn24 S24\n1.0\n1.926951 -3.337577 0.000000\n1.926951 3.337577 0.000000\n0.000000 0.000000 75.560539\nZn S\n24 24\ndirect\n0.000000 0.000000 0.708334 Zn\n0.666667 0.333333 0.666672 Zn\n0.000000 0.000000 0.333333 Zn\n0.666667 0.333333 0.291672 Zn\n0.333333 0.666667 0.375002 Zn\n0.000000 0.000000 0.083333 Zn\n0.000000 0.000000 0.583333 Zn\n0.000000 0.000000 0.208333 Zn\n0.666667 0.333333 0.541672 Zn\n0.333333 0.666667 0.750001 Zn\n0.666667 0.333333 0.041681 Zn\n0.000000 0.000000 0.458334 Zn\n0.333333 0.666667 0.125002 Zn\n0.666667 0.333333 0.166672 Zn\n0.666667 0.333333 0.416672 Zn\n0.333333 0.666667 0.500002 Zn\n0.333333 0.666667 0.625001 Zn\n0.000000 0.000000 0.833330 Zn\n0.666667 0.333333 0.791672 Zn\n0.666667 0.333333 0.958330 Zn\n0.333333 0.666667 0.874998 Zn\n0.000000 0.000000 0.916681 Zn\n0.333333 0.666667 0.999999 Zn\n0.333333 0.666667 0.250002 Zn\n0.666667 0.333333 0.197916 S\n0.000000 0.000000 0.864556 S\n0.333333 0.666667 0.406248 S\n0.000000 0.000000 0.614579 S\n0.333333 0.666667 0.531248 S\n0.666667 0.333333 0.447916 S\n0.666667 0.333333 0.989556 S\n0.000000 0.000000 0.739579 S\n0.333333 0.666667 0.031271 S\n0.666667 0.333333 0.822916 S\n0.333333 0.666667 0.781248 S\n0.000000 0.000000 0.947915 S\n0.333333 0.666667 0.156248 S\n0.666667 0.333333 0.697916 S\n0.000000 0.000000 0.489579 S\n0.333333 0.666667 0.656248 S\n0.333333 0.666667 0.281248 S\n0.000000 0.000000 0.364579 S\n0.666667 0.333333 0.572916 S\n0.666667 0.333333 0.072915 S\n0.000000 0.000000 0.114578 S\n0.000000 0.000000 0.239579 S\n0.666667 0.333333 0.322916 S\n0.333333 0.666667 0.906271 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996889295770921,
"density_atomic": 0.04938718006768528,
"volume": 971.9121426697345,
"volume_molar": 12.193732769813215,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.50932773,
"energy_per_atom": -3.760610994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.43732773,
"band_gap": 2.2864999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.33e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.984000Z",
"spacegroup": 156
}
]
}