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"structure_string": "Ag2 Sb2 S32 F12\n1.0\n4.127113 9.231520 0.000000\n-4.127113 9.231520 0.000000\n0.000000 3.260429 16.050128\nAg Sb S F\n2 2 32 12\ndirect\n0.166867 0.833133 0.750000 Ag\n0.833133 0.166867 0.250000 Ag\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.086974 0.275808 0.582930 S\n0.990326 0.714774 0.936985 S\n0.298923 0.899467 0.171071 S\n0.958692 0.359786 0.332844 S\n0.100533 0.701077 0.328929 S\n0.098396 0.065931 0.849299 S\n0.523628 0.215587 0.258377 S\n0.901604 0.934069 0.150701 S\n0.215587 0.523628 0.758377 S\n0.784413 0.476372 0.241623 S\n0.899467 0.298923 0.671071 S\n0.701077 0.100533 0.828929 S\n0.065931 0.098396 0.349299 S\n0.913026 0.724192 0.417070 S\n0.009674 0.285226 0.063015 S\n0.041308 0.640214 0.667156 S\n0.714774 0.990326 0.436985 S\n0.640214 0.041308 0.167156 S\n0.681750 0.065533 0.713536 S\n0.934069 0.901604 0.650701 S\n0.065533 0.681750 0.213536 S\n0.318250 0.934467 0.286464 S\n0.285226 0.009674 0.563015 S\n0.498898 0.899008 0.627573 S\n0.899008 0.498898 0.127573 S\n0.724192 0.913026 0.917070 S\n0.476372 0.784413 0.741623 S\n0.100992 0.501102 0.872427 S\n0.501102 0.100992 0.372427 S\n0.934467 0.318250 0.786464 S\n0.359786 0.958692 0.832844 S\n0.275808 0.086974 0.082930 S\n0.257999 0.705928 0.478298 F\n0.568051 0.640609 0.464980 F\n0.742002 0.294072 0.521702 F\n0.562943 0.450567 0.112847 F\n0.359391 0.431949 0.035020 F\n0.450567 0.562943 0.612847 F\n0.437057 0.549433 0.887153 F\n0.640609 0.568051 0.964980 F\n0.705928 0.257998 0.978298 F\n0.549433 0.437057 0.387153 F\n0.294072 0.742001 0.021702 F\n0.431949 0.359391 0.535020 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"S",
"F"
],
"chemical_system": "Ag-F-S-Sb",
"density": 2.326262989380092,
"density_atomic": 0.03924760559042501,
"volume": 1223.0045445552034,
"volume_molar": 15.343969827981514,
"formula_full": "Ag2 Sb2 S32 F12",
"formula_reduced": "AgSb(S8F3)2",
"formula_anonymous": "ABC6D16",
"energy": -224.03970739,
"energy_per_atom": -4.667493903958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.39970739,
"band_gap": 2.6392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.488000Z",
"spacegroup": 15
},
{
"id": "mp-1182950",
"created_at": "2022-09-04T14:42:27.194541Z",
"structure_string": "Ag4 Sb4 S8\n1.0\n2.898245 7.454511 0.000000\n-2.898245 7.454511 0.000000\n0.000000 3.064414 13.573310\nAg Sb S\n4 4 8\ndirect\n0.988110 0.999243 0.003604 Ag\n0.500081 0.488446 0.503195 Ag\n0.488446 0.500081 0.003195 Ag\n0.999243 0.988110 0.503604 Ag\n0.620087 0.776471 0.859750 Sb\n0.219885 0.363173 0.658378 Sb\n0.776471 0.620087 0.359750 Sb\n0.363173 0.219885 0.158378 Sb\n0.598965 0.778291 0.198707 S\n0.802235 0.288215 0.364175 S\n0.691053 0.203228 0.143134 S\n0.203228 0.691053 0.643134 S\n0.214778 0.396141 0.319055 S\n0.396141 0.214778 0.819055 S\n0.778291 0.598965 0.698707 S\n0.288215 0.802235 0.864175 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"S"
],
"chemical_system": "Ag-S-Sb",
"density": 3.326818196548525,
"density_atomic": 0.027280351621800623,
"volume": 586.5027042838361,
"volume_molar": 22.075011508236976,
"formula_full": "Ag4 Sb4 S8",
"formula_reduced": "AgSbS2",
"formula_anonymous": "ABC2",
"energy": -66.69336408,
"energy_per_atom": -4.168335255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.66936408,
"band_gap": 1.7447999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.458000Z",
"spacegroup": 9
}
]
}