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"structure_string": "Zr6 Te12 Cl72\n1.0\n25.507824 -5.880683 0.000000\n25.507824 5.880683 0.000000\n24.152066 0.000000 10.095009\nZr Te Cl\n6 12 72\ndirect\n0.373778 0.373778 0.373778 Zr\n0.126222 0.126222 0.126222 Zr\n0.626222 0.626222 0.626222 Zr\n0.750000 0.750000 0.750000 Zr\n0.873778 0.873778 0.873778 Zr\n0.250000 0.250000 0.250000 Zr\n0.523152 0.230796 0.869926 Te\n0.130074 0.476848 0.769204 Te\n0.369926 0.730796 0.023152 Te\n0.976848 0.630074 0.269204 Te\n0.476848 0.769204 0.130074 Te\n0.630074 0.269204 0.976848 Te\n0.023152 0.369926 0.730796 Te\n0.769204 0.130074 0.476848 Te\n0.730796 0.023152 0.369926 Te\n0.230796 0.869926 0.523152 Te\n0.269204 0.976848 0.630074 Te\n0.869926 0.523152 0.230796 Te\n0.164096 0.794279 0.111292 Cl\n0.534093 0.573102 0.208997 Cl\n0.567788 0.869788 0.869156 Cl\n0.453613 0.799916 0.816294 Cl\n0.153892 0.448270 0.463089 Cl\n0.797645 0.788720 0.092842 Cl\n0.835904 0.205721 0.888708 Cl\n0.846108 0.551730 0.536911 Cl\n0.051730 0.346108 0.036911 Cl\n0.536911 0.846108 0.551730 Cl\n0.551730 0.536911 0.846108 Cl\n0.067788 0.369156 0.369788 Cl\n0.932212 0.630844 0.630212 Cl\n0.664096 0.611292 0.294279 Cl\n0.211280 0.907158 0.202355 Cl\n0.788720 0.092842 0.797645 Cl\n0.346108 0.036911 0.051730 Cl\n0.294279 0.664096 0.611292 Cl\n0.869156 0.567788 0.869788 Cl\n0.573102 0.208997 0.534093 Cl\n0.046387 0.683706 0.700084 Cl\n0.953613 0.316294 0.299916 Cl\n0.965907 0.291003 0.926898 Cl\n0.926898 0.965907 0.291003 Cl\n0.611292 0.294279 0.664096 Cl\n0.799916 0.816294 0.453613 Cl\n0.705721 0.335904 0.388708 Cl\n0.208997 0.534093 0.573102 Cl\n0.200084 0.183706 0.546387 Cl\n0.297645 0.592842 0.288720 Cl\n0.335904 0.388708 0.705721 Cl\n0.130212 0.130844 0.432212 Cl\n0.034093 0.708997 0.073102 Cl\n0.407158 0.711280 0.702355 Cl\n0.683706 0.700084 0.046387 Cl\n0.448270 0.463089 0.153892 Cl\n0.630844 0.630212 0.932212 Cl\n0.183706 0.546387 0.200084 Cl\n0.388708 0.705721 0.335904 Cl\n0.036911 0.051730 0.346108 Cl\n0.948270 0.653892 0.963089 Cl\n0.465907 0.426898 0.791003 Cl\n0.794279 0.111292 0.164096 Cl\n0.073102 0.034093 0.708997 Cl\n0.702355 0.407158 0.711280 Cl\n0.592842 0.288720 0.297645 Cl\n0.700084 0.046387 0.683706 Cl\n0.369156 0.369788 0.067788 Cl\n0.907158 0.202355 0.211280 Cl\n0.791003 0.465907 0.426898 Cl\n0.205721 0.888708 0.835904 Cl\n0.426898 0.791003 0.465907 Cl\n0.546387 0.200084 0.183706 Cl\n0.291003 0.926898 0.965907 Cl\n0.869788 0.869156 0.567788 Cl\n0.816294 0.453613 0.799916 Cl\n0.708997 0.073102 0.034093 Cl\n0.111292 0.164096 0.794279 Cl\n0.432212 0.130212 0.130844 Cl\n0.202355 0.211280 0.907158 Cl\n0.092842 0.797645 0.788720 Cl\n0.299916 0.953613 0.316294 Cl\n0.130844 0.432212 0.130212 Cl\n0.463089 0.153892 0.448270 Cl\n0.711280 0.702355 0.407158 Cl\n0.888708 0.835904 0.205721 Cl\n0.316294 0.299916 0.953613 Cl\n0.963089 0.948270 0.653892 Cl\n0.369788 0.067788 0.369156 Cl\n0.288720 0.297645 0.592842 Cl\n0.653892 0.963089 0.948270 Cl\n0.630212 0.932212 0.630844 Cl\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Zr",
"Te",
"Cl"
],
"chemical_system": "Cl-Te-Zr",
"density": 2.5392238922568793,
"density_atomic": 0.029716976599921823,
"volume": 3028.5718904606456,
"volume_molar": 20.264984695703674,
"formula_full": "Zr6 Te12 Cl72",
"formula_reduced": "Zr(TeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -356.37563013,
"energy_per_atom": -3.9597292236666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.16763013,
"band_gap": 3.0321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.849000Z",
"spacegroup": 167
},
{
"id": "mp-1188053",
"created_at": "2022-09-04T14:43:40.425583Z",
"structure_string": "Zr6 Ta2\n1.0\n3.153045 -5.461234 0.000000\n3.153045 5.461234 0.000000\n0.000000 0.000000 5.150982\nZr Ta\n6 2\ndirect\n0.171203 0.342405 0.250000 Zr\n0.657595 0.828797 0.250000 Zr\n0.171203 0.828797 0.250000 Zr\n0.828797 0.657595 0.750000 Zr\n0.342405 0.171203 0.750000 Zr\n0.828797 0.171203 0.750000 Zr\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Ta"
],
"chemical_system": "Ta-Zr",
"density": 8.511116474236113,
"density_atomic": 0.0450971404508905,
"volume": 177.394839673078,
"volume_molar": 13.35370868261135,
"formula_full": "Zr6 Ta2",
"formula_reduced": "Zr3Ta",
"formula_anonymous": "AB3",
"energy": -73.77566981,
"energy_per_atom": -9.22195872625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.77566981,
"band_gap": 0.0,
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"total_magnetization": 0.0002008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.890000Z",
"spacegroup": 194
}
]
}