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{
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{
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{
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{
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{
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{
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{
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F\n0.341701 0.525881 0.409533 F\n0.409533 0.222885 0.341701 F\n0.222885 0.409533 0.525881 F\n0.525881 0.341701 0.222885 F\n0.525881 0.409533 0.341701 F\n0.222885 0.341701 0.409533 F\n0.409533 0.525881 0.222885 F\n0.341701 0.222885 0.525881 F\n0.409533 0.341701 0.525881 F\n0.341701 0.409533 0.222885 F\n0.525881 0.222885 0.409533 F\n0.222885 0.525881 0.341701 F\n0.658299 0.474119 0.590467 F\n0.590467 0.777115 0.658299 F\n0.777115 0.590467 0.474119 F\n0.474119 0.658299 0.777115 F\n0.474119 0.590467 0.658299 F\n0.777115 0.658299 0.590467 F\n0.590467 0.474119 0.777115 F\n0.658299 0.777115 0.474119 F\n0.590467 0.658299 0.474119 F\n0.658299 0.590467 0.777115 F\n0.474119 0.777115 0.590467 F\n0.777115 0.474119 0.658299 F\n0.169403 0.705011 0.909280 F\n0.716306 0.909280 0.705011 F\n0.909280 0.716306 0.169403 F\n0.705011 0.169403 0.716306 F\n0.909280 0.169403 0.705011 F\n0.705011 0.716306 0.909280 F\n0.169403 0.909280 0.716306 F\n0.716306 0.705011 0.169403 F\n0.705011 0.909280 0.169403 F\n0.909280 0.705011 0.716306 F\n0.716306 0.169403 0.909280 F\n0.169403 0.716306 0.705011 F\n0.830597 0.294989 0.090720 F\n0.283694 0.090720 0.294989 F\n0.090720 0.283694 0.830597 F\n0.294989 0.830597 0.283694 F\n0.090720 0.830597 0.294989 F\n0.294989 0.283694 0.090720 F\n0.830597 0.090720 0.283694 F\n0.283694 0.294989 0.830597 F\n0.294989 0.090720 0.830597 F\n0.090720 0.294989 0.283694 F\n0.283694 0.830597 0.090720 F\n0.830597 0.283694 0.294989 F\n0.205011 0.669403 0.409280 F\n0.409280 0.216306 0.205011 F\n0.216306 0.409280 0.669403 F\n0.669403 0.205011 0.216306 F\n0.669403 0.409280 0.205011 F\n0.216306 0.205011 0.409280 F\n0.409280 0.669403 0.216306 F\n0.205011 0.216306 0.669403 F\n0.409280 0.205011 0.669403 F\n0.205011 0.409280 0.216306 F\n0.669403 0.216306 0.409280 F\n0.216306 0.669403 0.205011 F\n0.794989 0.330597 0.590720 F\n0.590720 0.783694 0.794989 F\n0.783694 0.590720 0.330597 F\n0.330597 0.794989 0.783694 F\n0.330597 0.590720 0.794989 F\n0.783694 0.794989 0.590720 F\n0.590720 0.330597 0.783694 F\n0.794989 0.783694 0.330597 F\n0.590720 0.794989 0.330597 F\n0.794989 0.590720 0.783694 F\n0.330597 0.783694 0.590720 F\n0.783694 0.330597 0.794989 F\n0.063176 0.895172 0.956637 F\n0.585016 0.956637 0.895172 F\n0.956637 0.585016 0.063176 F\n0.895172 0.063176 0.585016 F\n0.956637 0.063176 0.895172 F\n0.895172 0.585016 0.956637 F\n0.063176 0.956637 0.585016 F\n0.585016 0.895172 0.063176 F\n0.895172 0.956637 0.063176 F\n0.956637 0.895172 0.585016 F\n0.585016 0.063176 0.956637 F\n0.063176 0.585016 0.895172 F\n0.936824 0.104828 0.043363 F\n0.414984 0.043363 0.104828 F\n0.043363 0.414984 0.936824 F\n0.104828 0.936824 0.414984 F\n0.043363 0.936824 0.104828 F\n0.104828 0.414984 0.043363 F\n0.936824 0.043363 0.414984 F\n0.414984 0.104828 0.936824 F\n0.104828 0.043363 0.936824 F\n0.043363 0.104828 0.414984 F\n0.414984 0.936824 0.043363 F\n0.936824 0.414984 0.104828 F\n0.395172 0.563176 0.456637 F\n0.456637 0.085016 0.395172 F\n0.085016 0.456637 0.563176 F\n0.563176 0.395172 0.085016 F\n0.563176 0.456637 0.395172 F\n0.085016 0.395172 0.456637 F\n0.456637 0.563176 0.085016 F\n0.395172 0.085016 0.563176 F\n0.456637 0.395172 0.563176 F\n0.395172 0.456637 0.085016 F\n0.563176 0.085016 0.456637 F\n0.085016 0.563176 0.395172 F\n0.604828 0.436824 0.543363 F\n0.543363 0.914984 0.604828 F\n0.914984 0.543363 0.436824 F\n0.436824 0.604828 0.914984 F\n0.436824 0.543363 0.604828 F\n0.914984 0.604828 0.543363 F\n0.543363 0.436824 0.914984 F\n0.604828 0.914984 0.436824 F\n0.543363 0.604828 0.436824 F\n0.604828 0.543363 0.914984 F\n0.436824 0.914984 0.543363 F\n0.914984 0.436824 0.604828 F\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
"id": "mp-560588",
"created_at": "2022-09-04T14:39:14.886141Z",
"structure_string": "Zn2 S2\n1.0\n1.924139 -3.332706 0.000000\n1.924139 3.332706 0.000000\n0.000000 0.000000 6.317452\nZn S\n2 2\ndirect\n0.333333 0.666667 0.500051 Zn\n0.666667 0.333333 0.000051 Zn\n0.333333 0.666667 0.125949 S\n0.666667 0.333333 0.625949 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995420460900116,
"density_atomic": 0.04936903055017653,
"volume": 81.02245386274244,
"volume_molar": 12.198215547051015,
"formula_full": "Zn2 S2",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -15.0317524,
"energy_per_atom": -3.7579381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.0257524,
"band_gap": 2.0791000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.866000Z",
"spacegroup": 186
}
]
}