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{
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{
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{
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"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.77965147,
"energy_per_atom": -3.3577965147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.62965147,
"band_gap": 0.9623000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.087000Z",
"spacegroup": 1
},
{
"id": "mp-543011",
"created_at": "2022-09-04T14:41:14.984150Z",
"structure_string": "Zn7 S7\n1.0\n22.073199 -1.929608 0.000000\n22.073199 1.929608 0.000000\n21.904516 0.000000 3.337919\nZn S\n7 7\ndirect\n0.000018 0.000018 0.000018 Zn\n0.714283 0.714283 0.714283 Zn\n0.428565 0.428565 0.428565 Zn\n0.809534 0.809534 0.809534 Zn\n0.523827 0.523827 0.523827 Zn\n0.904778 0.904778 0.904778 Zn\n0.285719 0.285719 0.285719 Zn\n0.035704 0.035704 0.035704 S\n0.749962 0.749962 0.749962 S\n0.464277 0.464277 0.464277 S\n0.845231 0.845231 0.845231 S\n0.559545 0.559545 0.559545 S\n0.940443 0.940443 0.940443 S\n0.321447 0.321447 0.321447 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.984701257907226,
"density_atomic": 0.04923657974425802,
"volume": 284.34144030145967,
"volume_molar": 12.23102983854662,
"formula_full": "Zn7 S7",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -52.48036444,
"energy_per_atom": -3.74859746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.95936444,
"band_gap": 2.0396,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.110000Z",
"spacegroup": 160
}
]
}