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"S"
],
"chemical_system": "S-Zn",
"density": 3.998444839687864,
"density_atomic": 0.04940640099722429,
"volume": 971.5340326589807,
"volume_molar": 12.188988953755874,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.49874481,
"energy_per_atom": -3.7603905168750003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.42674481,
"band_gap": 2.0142,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.087000Z",
"spacegroup": 156
},
{
"id": "mp-1198139",
"created_at": "2022-09-04T14:44:18.837324Z",
"structure_string": "Zn18 S18\n1.0\n-1.937764 -3.356306 0.000000\n1.937764 -3.356306 0.000000\n0.000000 -2.237537 56.504226\nZn S\n18 18\ndirect\n0.999993 0.999993 0.000022 Zn\n0.944436 0.944436 0.166692 Zn\n0.888880 0.888880 0.333361 Zn\n0.851843 0.851843 0.444470 Zn\n0.796290 0.796290 0.611130 Zn\n0.759248 0.759248 0.722255 Zn\n0.722211 0.722211 0.833367 Zn\n0.648147 0.648147 0.055560 Zn\n0.592582 0.592582 0.222255 Zn\n0.537033 0.537033 0.388902 Zn\n0.481473 0.481473 0.555582 Zn\n0.407405 0.407405 0.777786 Zn\n0.351847 0.351847 0.944459 Zn\n0.296296 0.296296 0.111112 Zn\n0.240731 0.240731 0.277808 Zn\n0.166664 0.166664 0.500007 Zn\n0.111102 0.111102 0.666694 Zn\n0.037033 0.037033 0.888900 Zn\n0.986123 0.986123 0.041630 S\n0.930567 0.930567 0.208299 S\n0.875025 0.875025 0.374926 S\n0.837975 0.837975 0.486074 S\n0.782440 0.782440 0.652679 S\n0.745398 0.745398 0.763806 S\n0.708348 0.708348 0.874957 S\n0.634274 0.634274 0.097178 S\n0.578718 0.578718 0.263846 S\n0.523154 0.523154 0.430539 S\n0.467610 0.467610 0.597170 S\n0.393526 0.393526 0.819422 S\n0.337966 0.337966 0.986102 S\n0.282423 0.282423 0.152730 S\n0.226869 0.226869 0.319394 S\n0.152795 0.152795 0.541615 S\n0.097230 0.097230 0.708310 S\n0.023176 0.023176 0.930472 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9640309111707306,
"density_atomic": 0.04898116858302897,
"volume": 734.9763397125912,
"volume_molar": 12.294808258385563,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96404936,
"energy_per_atom": -3.749001371111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.91004936000002,
"band_gap": 1.9919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.273000Z",
"spacegroup": 160
}
]
}