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{
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{
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{
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{
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{
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"structure_string": "Zn26 S26\n1.0\n1.927032 -3.337718 0.000000\n1.927032 3.337718 0.000000\n0.000000 0.000000 81.902644\nZn S\n26 26\ndirect\n0.333333 0.666667 0.807675 Zn\n0.000000 0.000000 0.115391 Zn\n0.666667 0.333333 0.461557 Zn\n0.333333 0.666667 0.653847 Zn\n0.000000 0.000000 0.230776 Zn\n0.666667 0.333333 0.961539 Zn\n0.333333 0.666667 0.884643 Zn\n0.333333 0.666667 0.038472 Zn\n0.666667 0.333333 0.192292 Zn\n0.666667 0.333333 0.076927 Zn\n0.000000 0.000000 0.769255 Zn\n0.000000 0.000000 0.692292 Zn\n0.333333 0.666667 0.423081 Zn\n0.666667 0.333333 0.846159 Zn\n0.000000 0.000000 0.576952 Zn\n0.333333 0.666667 0.538468 Zn\n0.000000 0.000000 0.000035 Zn\n0.333333 0.666667 0.307699 Zn\n0.333333 0.666667 0.153847 Zn\n0.666667 0.333333 0.269259 Zn\n0.000000 0.000000 0.923064 Zn\n0.666667 0.333333 0.615394 Zn\n0.000000 0.000000 0.499987 Zn\n0.666667 0.333333 0.384600 Zn\n0.000000 0.000000 0.346160 Zn\n0.666667 0.333333 0.730774 Zn\n0.666667 0.333333 0.759645 S\n0.000000 0.000000 0.028861 S\n0.000000 0.000000 0.721114 S\n0.000000 0.000000 0.798064 S\n0.333333 0.666667 0.336535 S\n0.666667 0.333333 0.221114 S\n0.333333 0.666667 0.836494 S\n0.333333 0.666667 0.067298 S\n0.333333 0.666667 0.913458 S\n0.333333 0.666667 0.451947 S\n0.666667 0.333333 0.105766 S\n0.666667 0.333333 0.875031 S\n0.666667 0.333333 0.298074 S\n0.000000 0.000000 0.605776 S\n0.000000 0.000000 0.951880 S\n0.666667 0.333333 0.490373 S\n0.333333 0.666667 0.682678 S\n0.000000 0.000000 0.374991 S\n0.333333 0.666667 0.182678 S\n0.666667 0.333333 0.990413 S\n0.000000 0.000000 0.259647 S\n0.666667 0.333333 0.413421 S\n0.000000 0.000000 0.144227 S\n0.000000 0.000000 0.528809 S\n0.333333 0.666667 0.567335 S\n0.666667 0.333333 0.644229 S\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.994337418735647,
"density_atomic": 0.04935564804332197,
"volume": 1053.5774944005789,
"volume_molar": 12.201523024708456,
"formula_full": "Zn26 S26",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -195.53358702,
"energy_per_atom": -3.760261288846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.45558702,
"band_gap": 2.0318000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.003000Z",
"spacegroup": 156
}
]
}