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"id": "mp-581602",
"created_at": "2022-09-04T14:40:04.356942Z",
"structure_string": "Zn12 S12\n1.0\n3.850256 -0.001798 37.641585\n1.918569 3.338199 37.641585\n-0.003109 -0.001798 37.837989\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.527786 0.527786 0.527786 Zn\n0.166674 0.166674 0.166674 Zn\n0.388887 0.388887 0.388887 Zn\n0.916670 0.916670 0.916670 Zn\n0.444459 0.444459 0.444459 Zn\n0.277793 0.277793 0.277793 Zn\n0.805550 0.805550 0.805550 Zn\n0.000004 0.000004 0.000004 Zn\n0.638888 0.638888 0.638888 Zn\n0.222229 0.222229 0.222229 Zn\n0.694460 0.694460 0.694460 Zn\n0.298606 0.298606 0.298606 S\n0.548622 0.548622 0.548622 S\n0.243035 0.243035 0.243035 S\n0.937512 0.937512 0.937512 S\n0.659700 0.659700 0.659700 S\n0.020845 0.020845 0.020845 S\n0.826379 0.826379 0.826379 S\n0.104178 0.104178 0.104178 S\n0.409700 0.409700 0.409700 S\n0.187484 0.187484 0.187484 S\n0.465269 0.465269 0.465269 S\n0.715274 0.715274 0.715274 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9884787941020745,
"density_atomic": 0.04928325650872696,
"volume": 486.98080646821984,
"volume_molar": 12.219445683208077,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.98458576,
"energy_per_atom": -3.74935774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.94858576,
"band_gap": 2.0309,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.804000Z",
"spacegroup": 160
}
]
}