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"structure_string": "Al14 Te20\n1.0\n7.427328 -7.408419 0.000000\n7.427328 7.408419 0.000000\n0.037770 0.000000 10.490398\nAl Te\n14 20\ndirect\n0.845891 0.889686 0.579082 Al\n0.579082 0.845891 0.889686 Al\n0.889686 0.579082 0.845891 Al\n0.154109 0.420918 0.110314 Al\n0.110314 0.154109 0.420918 Al\n0.420918 0.110314 0.154109 Al\n0.741844 0.163242 0.346816 Al\n0.346816 0.741844 0.163242 Al\n0.163242 0.346816 0.741844 Al\n0.258156 0.653184 0.836758 Al\n0.836758 0.258156 0.653184 Al\n0.653184 0.836758 0.258156 Al\n0.571842 0.571842 0.571842 Al\n0.428158 0.428158 0.428158 Al\n0.422064 0.922954 0.328825 Te\n0.922954 0.328825 0.422064 Te\n0.328825 0.422064 0.922954 Te\n0.077046 0.577936 0.671175 Te\n0.577936 0.671175 0.077046 Te\n0.671175 0.077046 0.577936 Te\n0.758188 0.692204 0.440302 Te\n0.440302 0.758188 0.692204 Te\n0.692204 0.440302 0.758188 Te\n0.241812 0.559698 0.307796 Te\n0.307796 0.241812 0.559698 Te\n0.559698 0.307796 0.241812 Te\n0.500000 0.079350 0.920650 Te\n0.920650 0.500000 0.079350 Te\n0.079350 0.920650 0.500000 Te\n0.000000 0.180732 0.819268 Te\n0.819268 0.000000 0.180732 Te\n0.180732 0.819268 0.000000 Te\n0.830413 0.830413 0.830413 Te\n0.169587 0.169587 0.169587 Te\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 4.214036618024355,
"density_atomic": 0.029450916593572032,
"volume": 1154.4632199128516,
"volume_molar": 20.448058860464787,
"formula_full": "Al14 Te20",
"formula_reduced": "Al7Te10",
"formula_anonymous": "A7B10",
"energy": -138.51565675999998,
"energy_per_atom": -4.073989904705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.07565676,
"band_gap": 1.3350999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.141000Z",
"spacegroup": 155
},
{
"id": "mp-1248857",
"created_at": "2022-09-04T14:41:49.043766Z",
"structure_string": "Al14 Cu3 Se24\n1.0\n3.750911 6.459703 0.000000\n-3.750911 6.459703 0.000000\n0.000000 0.043480 18.456522\nAl Cu Se\n14 3 24\ndirect\n0.672050 0.672050 0.083992 Al\n0.335285 0.335285 0.414428 Al\n0.000251 0.000251 0.749674 Al\n0.159776 0.680809 0.209524 Al\n0.825393 0.349116 0.543591 Al\n0.491854 0.016249 0.877422 Al\n0.331496 0.331496 0.038662 Al\n0.001653 0.001653 0.367956 Al\n0.666671 0.666671 0.701802 Al\n0.680809 0.159776 0.209524 Al\n0.349116 0.825393 0.543591 Al\n0.016249 0.491854 0.877422 Al\n0.825446 0.825446 0.543629 Al\n0.491789 0.491789 0.877514 Al\n0.999709 0.999709 0.001666 Cu\n0.664198 0.664198 0.332490 Cu\n0.333166 0.333166 0.666828 Cu\n0.488923 0.488923 0.127677 Se\n0.155208 0.155208 0.461706 Se\n0.821677 0.821677 0.794403 Se\n0.021783 0.488344 0.127595 Se\n0.691294 0.153659 0.462163 Se\n0.356515 0.821753 0.794265 Se\n0.332893 0.332893 0.284258 Se\n0.000087 0.000087 0.616774 Se\n0.666162 0.666162 0.948373 Se\n0.488344 0.021783 0.127595 Se\n0.153659 0.691294 0.462163 Se\n0.821753 0.356515 0.794265 Se\n0.841717 0.316823 0.289299 Se\n0.508313 0.983501 0.622938 Se\n0.176182 0.649498 0.956293 Se\n0.999046 0.999046 0.130293 Se\n0.667040 0.667040 0.464551 Se\n0.333292 0.333292 0.797758 Se\n0.316823 0.841717 0.289299 Se\n0.983501 0.508313 0.622938 Se\n0.649498 0.176182 0.956293 Se\n0.841570 0.841570 0.290150 Se\n0.508226 0.508226 0.622811 Se\n0.174388 0.174388 0.955724 Se\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-Se",
"density": 4.573601365360808,
"density_atomic": 0.04584106365830211,
"volume": 894.394604488516,
"volume_molar": 13.13700049564481,
"formula_full": "Al14 Cu3 Se24",
"formula_reduced": "Al14(CuSe8)3",
"formula_anonymous": "A3B14C24",
"energy": -188.12176903,
"energy_per_atom": -4.58833583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.79376903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.609757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.774000Z",
"spacegroup": 8
}
]
}