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{
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"structure_string": "Zn24 S24\n1.0\n1.926766 -3.337257 0.000000\n1.926766 3.337257 0.000000\n0.000000 0.000000 75.571711\nZn S\n24 24\ndirect\n0.000000 0.000000 0.333343 Zn\n0.333333 0.666667 0.666668 Zn\n0.333333 0.666667 0.291669 Zn\n0.666667 0.333333 0.083333 Zn\n0.000000 0.000000 0.583334 Zn\n0.000000 0.000000 0.708330 Zn\n0.666667 0.333333 0.500001 Zn\n0.666667 0.333333 0.916668 Zn\n0.666667 0.333333 0.208333 Zn\n0.666667 0.333333 0.625001 Zn\n0.000000 0.000000 0.833334 Zn\n0.333333 0.666667 0.541672 Zn\n0.333333 0.666667 0.041681 Zn\n0.000000 0.000000 0.125001 Zn\n0.333333 0.666667 0.166671 Zn\n0.333333 0.666667 0.416672 Zn\n0.000000 0.000000 0.458334 Zn\n0.333333 0.666667 0.750011 Zn\n0.333333 0.666667 0.958339 Zn\n0.000000 0.000000 0.249998 Zn\n0.666667 0.333333 0.791671 Zn\n0.666667 0.333333 0.375001 Zn\n0.333333 0.666667 0.874998 Zn\n0.000000 0.000000 0.999998 Zn\n0.666667 0.333333 0.947938 S\n0.333333 0.666667 0.781247 S\n0.333333 0.666667 0.197916 S\n0.000000 0.000000 0.364578 S\n0.000000 0.000000 0.489580 S\n0.666667 0.333333 0.531248 S\n0.666667 0.333333 0.656248 S\n0.000000 0.000000 0.739602 S\n0.333333 0.666667 0.447916 S\n0.666667 0.333333 0.239579 S\n0.333333 0.666667 0.906226 S\n0.333333 0.666667 0.989555 S\n0.666667 0.333333 0.114578 S\n0.000000 0.000000 0.614580 S\n0.000000 0.000000 0.156248 S\n0.000000 0.000000 0.281226 S\n0.333333 0.666667 0.697893 S\n0.333333 0.666667 0.072915 S\n0.333333 0.666667 0.572916 S\n0.000000 0.000000 0.864579 S\n0.666667 0.333333 0.822916 S\n0.666667 0.333333 0.406248 S\n0.333333 0.666667 0.322939 S\n0.000000 0.000000 0.031270 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997065361470341,
"density_atomic": 0.049389355606650094,
"volume": 971.8693311628666,
"volume_molar": 12.193195651228828,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.4988661,
"energy_per_atom": -3.7603930437499997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.4268661,
"band_gap": 2.0698,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.018000Z",
"spacegroup": 156
}
]
}