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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": "Zn8 S8\n1.0\n25.179718 -1.927487 0.000000\n25.179718 1.927487 0.000000\n25.032170 0.000000 3.335243\nZn S\n8 8\ndirect\n0.708324 0.708324 0.708324 Zn\n0.416642 0.416642 0.416642 Zn\n0.999990 0.999990 0.999990 Zn\n0.124992 0.124992 0.124992 Zn\n0.249988 0.249988 0.249988 Zn\n0.499989 0.499989 0.499989 Zn\n0.874987 0.874987 0.874987 Zn\n0.624974 0.624974 0.624974 Zn\n0.843763 0.843763 0.843763 S\n0.385431 0.385431 0.385431 S\n0.093744 0.093744 0.093744 S\n0.218765 0.218765 0.218765 S\n0.468784 0.468784 0.468784 S\n0.677117 0.677117 0.677117 S\n0.593763 0.593763 0.593763 S\n0.968741 0.968741 0.968741 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999706062511964,
"density_atomic": 0.049421985176347105,
"volume": 323.74255997424905,
"volume_molar": 12.185145413547938,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -59.99420575,
"energy_per_atom": -3.749637859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.97020575,
"band_gap": 2.0574,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.335000Z",
"spacegroup": 160
},
{
"id": "mp-1199343",
"created_at": "2022-09-04T14:47:10.208373Z",
"structure_string": "Zn18 S18\n1.0\n-1.936941 -3.354880 0.000000\n1.936941 -3.354880 0.000000\n0.000000 -2.236586 56.347648\nZn S\n18 18\ndirect\n0.999995 0.999995 0.000015 Zn\n0.944439 0.944439 0.166682 Zn\n0.907403 0.907403 0.277791 Zn\n0.851849 0.851849 0.444454 Zn\n0.814807 0.814807 0.555579 Zn\n0.759256 0.759256 0.722233 Zn\n0.722212 0.722212 0.833364 Zn\n0.648149 0.648149 0.055554 Zn\n0.592588 0.592588 0.222236 Zn\n0.537034 0.537034 0.388897 Zn\n0.462960 0.462960 0.611121 Zn\n0.407405 0.407405 0.777785 Zn\n0.351852 0.351852 0.944443 Zn\n0.296295 0.296295 0.111115 Zn\n0.222221 0.222221 0.333336 Zn\n0.166667 0.166667 0.500000 Zn\n0.111106 0.111106 0.666683 Zn\n0.037039 0.037039 0.888884 Zn\n0.986119 0.986119 0.041643 S\n0.930581 0.930581 0.208257 S\n0.893526 0.893526 0.319421 S\n0.837992 0.837992 0.486023 S\n0.800930 0.800930 0.597210 S\n0.745401 0.745401 0.763797 S\n0.708345 0.708345 0.874965 S\n0.634273 0.634273 0.097181 S\n0.578699 0.578699 0.263904 S\n0.523163 0.523163 0.430511 S\n0.449083 0.449083 0.652752 S\n0.393519 0.393519 0.819442 S\n0.337959 0.337959 0.986123 S\n0.282423 0.282423 0.152730 S\n0.208345 0.208345 0.374965 S\n0.152775 0.152775 0.541676 S\n0.097235 0.097235 0.708294 S\n0.023175 0.023175 0.930474 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9784254062085243,
"density_atomic": 0.04915903278336275,
"volume": 732.3170933538738,
"volume_molar": 12.250323936475247,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96373952,
"energy_per_atom": -3.748992764444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.90973952,
"band_gap": 2.0023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.623000Z",
"spacegroup": 160
}
]
}