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"id": "mp-1201781",
"created_at": "2022-09-04T14:45:25.271972Z",
"structure_string": "Zn18 S18\n1.0\n-1.936990 -3.354965 0.000000\n1.936990 -3.354965 0.000000\n0.000000 -2.236643 56.327089\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000017 Zn\n0.944441 0.944441 0.166676 Zn\n0.888882 0.888882 0.333354 Zn\n0.833330 0.833330 0.500009 Zn\n0.777779 0.777779 0.666662 Zn\n0.722214 0.722214 0.833357 Zn\n0.648151 0.648151 0.055547 Zn\n0.592588 0.592588 0.222237 Zn\n0.537030 0.537030 0.388909 Zn\n0.462964 0.462964 0.611109 Zn\n0.407404 0.407404 0.777788 Zn\n0.351849 0.351849 0.944453 Zn\n0.296300 0.296300 0.111100 Zn\n0.240737 0.240737 0.277790 Zn\n0.185185 0.185185 0.444445 Zn\n0.148143 0.148143 0.555570 Zn\n0.092589 0.092589 0.722232 Zn\n0.037034 0.037034 0.888898 Zn\n0.986118 0.986118 0.041646 S\n0.930562 0.930562 0.208315 S\n0.875014 0.875014 0.374959 S\n0.819440 0.819440 0.541679 S\n0.763898 0.763898 0.708306 S\n0.708350 0.708350 0.874950 S\n0.634270 0.634270 0.097191 S\n0.578712 0.578712 0.263864 S\n0.523167 0.523167 0.430500 S\n0.449081 0.449081 0.652757 S\n0.393533 0.393533 0.819400 S\n0.337961 0.337961 0.986117 S\n0.282418 0.282418 0.152746 S\n0.226862 0.226862 0.319413 S\n0.171330 0.171330 0.486011 S\n0.134266 0.134266 0.597202 S\n0.078714 0.078714 0.763857 S\n0.023179 0.023179 0.930463 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.979675995253303,
"density_atomic": 0.049174485567209054,
"volume": 732.0869671487895,
"volume_molar": 12.246474346476408,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.97525498,
"energy_per_atom": -3.749312638333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.92125498,
"band_gap": 1.9874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.817000Z",
"spacegroup": 160
}
]
}