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"structure_string": "Zr32 Bi52\n1.0\n7.033986 0.000000 0.000000\n0.000000 7.033986 0.000000\n0.000000 0.000000 45.677981\nZr Bi\n32 52\ndirect\n0.500000 0.500000 0.188870 Zr\n0.500000 0.500000 0.811130 Zr\n0.500000 0.500000 0.688870 Zr\n0.500000 0.500000 0.311130 Zr\n0.000000 0.000000 0.250000 Zr\n0.000000 0.000000 0.750000 Zr\n0.000000 0.500000 0.407858 Zr\n0.500000 0.000000 0.592142 Zr\n0.000000 0.500000 0.907858 Zr\n0.500000 0.000000 0.092142 Zr\n0.000000 0.500000 0.033236 Zr\n0.500000 0.000000 0.966764 Zr\n0.000000 0.500000 0.533236 Zr\n0.500000 0.000000 0.466764 Zr\n0.000000 0.500000 0.155525 Zr\n0.500000 0.000000 0.844475 Zr\n0.000000 0.500000 0.655525 Zr\n0.500000 0.000000 0.344475 Zr\n0.000000 0.000000 0.122414 Zr\n0.000000 0.000000 0.877586 Zr\n0.000000 0.000000 0.622414 Zr\n0.000000 0.000000 0.377586 Zr\n0.000000 0.500000 0.278345 Zr\n0.500000 0.000000 0.721655 Zr\n0.000000 0.500000 0.778345 Zr\n0.500000 0.000000 0.221655 Zr\n0.500000 0.500000 0.065134 Zr\n0.500000 0.500000 0.934866 Zr\n0.500000 0.500000 0.565134 Zr\n0.500000 0.500000 0.434866 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.655083 0.286389 0.133939 Bi\n0.344917 0.713611 0.133939 Bi\n0.286389 0.344917 0.866061 Bi\n0.655083 0.713611 0.633939 Bi\n0.713611 0.655083 0.866061 Bi\n0.344917 0.286389 0.633939 Bi\n0.286389 0.655083 0.366061 Bi\n0.713611 0.344917 0.366061 Bi\n0.345327 0.228089 0.019893 Bi\n0.654673 0.771911 0.019893 Bi\n0.228089 0.654673 0.980107 Bi\n0.345327 0.771911 0.519893 Bi\n0.771911 0.345327 0.980107 Bi\n0.654673 0.228089 0.519893 Bi\n0.228089 0.345327 0.480107 Bi\n0.771911 0.654673 0.480107 Bi\n0.329879 0.329879 0.250000 Bi\n0.670121 0.670121 0.250000 Bi\n0.329879 0.670121 0.750000 Bi\n0.670121 0.329879 0.750000 Bi\n0.177374 0.335308 0.096084 Bi\n0.822626 0.664692 0.096084 Bi\n0.335308 0.822626 0.903916 Bi\n0.177374 0.664692 0.596084 Bi\n0.664692 0.177374 0.903916 Bi\n0.822626 0.335308 0.596084 Bi\n0.335308 0.177374 0.403916 Bi\n0.664692 0.822626 0.403916 Bi\n0.187298 0.160314 0.557892 Bi\n0.812702 0.839686 0.557892 Bi\n0.160314 0.812702 0.442108 Bi\n0.187298 0.839686 0.057892 Bi\n0.839686 0.187298 0.442108 Bi\n0.812702 0.160314 0.057892 Bi\n0.160314 0.187298 0.942108 Bi\n0.839686 0.812702 0.942108 Bi\n0.157023 0.699758 0.211985 Bi\n0.842977 0.300242 0.211985 Bi\n0.699758 0.842977 0.788015 Bi\n0.157023 0.300242 0.711985 Bi\n0.300242 0.157023 0.788015 Bi\n0.842977 0.699758 0.711985 Bi\n0.699758 0.157023 0.288015 Bi\n0.300242 0.842977 0.288015 Bi\n0.242716 0.155109 0.173352 Bi\n0.757284 0.844891 0.173352 Bi\n0.155109 0.757284 0.826648 Bi\n0.242716 0.844891 0.673352 Bi\n0.844891 0.242716 0.826648 Bi\n0.757284 0.155109 0.673352 Bi\n0.155109 0.242716 0.326648 Bi\n0.844891 0.757284 0.326648 Bi\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Zr",
"Bi"
],
"chemical_system": "Bi-Zr",
"density": 10.12936359486164,
"density_atomic": 0.037168016679747264,
"volume": 2260.0075953412747,
"volume_molar": 16.202480783112232,
"formula_full": "Zr32 Bi52",
"formula_reduced": "Zr8Bi13",
"formula_anonymous": "A8B13",
"energy": -501.33748377,
"energy_per_atom": -5.968303378214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.33748377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.879000Z",
"spacegroup": 116
}
]
}