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{
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"structure_string": "Zn18 S18\n1.0\n1.926962 -3.337596 0.000000\n1.926962 3.337596 0.000000\n0.000000 0.000000 56.688440\nZn S\n18 18\ndirect\n0.000000 0.000000 0.166667 Zn\n0.333333 0.666667 0.222223 Zn\n0.000000 0.000000 0.500001 Zn\n0.666667 0.333333 0.555553 Zn\n0.666667 0.333333 0.277772 Zn\n0.333333 0.666667 0.055561 Zn\n0.333333 0.666667 0.611107 Zn\n0.666667 0.333333 0.777792 Zn\n0.666667 0.333333 0.111112 Zn\n0.333333 0.666667 0.444447 Zn\n0.000000 0.000000 0.722218 Zn\n0.666667 0.333333 0.388912 Zn\n0.666667 0.333333 0.944438 Zn\n0.000000 0.000000 0.333328 Zn\n0.333333 0.666667 0.833333 Zn\n0.000000 0.000000 0.000013 Zn\n0.666667 0.333333 0.666674 Zn\n0.000000 0.000000 0.888886 Zn\n0.666667 0.333333 0.986143 S\n0.666667 0.333333 0.708297 S\n0.000000 0.000000 0.041669 S\n0.333333 0.666667 0.486110 S\n0.666667 0.333333 0.597189 S\n0.666667 0.333333 0.152779 S\n0.000000 0.000000 0.541668 S\n0.333333 0.666667 0.097228 S\n0.666667 0.333333 0.819445 S\n0.000000 0.000000 0.375035 S\n0.666667 0.333333 0.319408 S\n0.000000 0.000000 0.930522 S\n0.333333 0.666667 0.263889 S\n0.333333 0.666667 0.652810 S\n0.000000 0.000000 0.763923 S\n0.666667 0.333333 0.430568 S\n0.000000 0.000000 0.208331 S\n0.333333 0.666667 0.874998 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995572108024062,
"density_atomic": 0.04937090436335043,
"volume": 729.1744087783801,
"volume_molar": 12.197752578481067,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -135.36833905999998,
"energy_per_atom": -3.760231640555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.31433906,
"band_gap": 2.0266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.874000Z",
"spacegroup": 156
}
]
}