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"id": "mp-553916",
"created_at": "2022-09-04T14:42:29.141174Z",
"structure_string": "Zn24 S24\n1.0\n1.926458 -3.336724 0.000000\n1.926458 3.336724 0.000000\n0.000000 0.000000 75.590977\nZn S\n24 24\ndirect\n0.000000 0.000000 0.333353 Zn\n0.000000 0.000000 0.000006 Zn\n0.333333 0.666667 0.291677 Zn\n0.666667 0.333333 0.083341 Zn\n0.333333 0.666667 0.833342 Zn\n0.000000 0.000000 0.666675 Zn\n0.666667 0.333333 0.500007 Zn\n0.666667 0.333333 0.916680 Zn\n0.666667 0.333333 0.208342 Zn\n0.666667 0.333333 0.625010 Zn\n0.000000 0.000000 0.541689 Zn\n0.333333 0.666667 0.041690 Zn\n0.000000 0.000000 0.125009 Zn\n0.333333 0.666667 0.166680 Zn\n0.333333 0.666667 0.416680 Zn\n0.333333 0.666667 0.708338 Zn\n0.333333 0.666667 0.958337 Zn\n0.000000 0.000000 0.458338 Zn\n0.333333 0.666667 0.583341 Zn\n0.000000 0.000000 0.875010 Zn\n0.666667 0.333333 0.791679 Zn\n0.666667 0.333333 0.375009 Zn\n0.000000 0.000000 0.750019 Zn\n0.000000 0.000000 0.250005 Zn\n0.666667 0.333333 0.947907 S\n0.000000 0.000000 0.572906 S\n0.333333 0.666667 0.197908 S\n0.333333 0.666667 0.989547 S\n0.000000 0.000000 0.364570 S\n0.000000 0.000000 0.489548 S\n0.666667 0.333333 0.531265 S\n0.000000 0.000000 0.781238 S\n0.666667 0.333333 0.822907 S\n0.333333 0.666667 0.447908 S\n0.666667 0.333333 0.239569 S\n0.666667 0.333333 0.114570 S\n0.000000 0.000000 0.031265 S\n0.333333 0.666667 0.739595 S\n0.000000 0.000000 0.156240 S\n0.333333 0.666667 0.864570 S\n0.666667 0.333333 0.656239 S\n0.333333 0.666667 0.614570 S\n0.000000 0.000000 0.281216 S\n0.333333 0.666667 0.072907 S\n0.000000 0.000000 0.697884 S\n0.666667 0.333333 0.406240 S\n0.333333 0.666667 0.322934 S\n0.000000 0.000000 0.906240 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997323926848179,
"density_atomic": 0.049392550544995785,
"volume": 971.806466164828,
"volume_molar": 12.192406939005773,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.49891034,
"energy_per_atom": -3.7603939654166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.42691034,
"band_gap": 2.2472000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.859000Z",
"spacegroup": 156
}
]
}