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"structure_string": "Zr21 S8\n1.0\n-9.459580 9.459580 1.604213\n9.459580 -9.459580 1.604213\n9.459580 9.459580 -1.604213\nZr S\n21 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.550328 0.914817 0.465145 Zr\n0.449672 0.085182 0.534855 Zr\n0.085183 0.550328 0.635510 Zr\n0.914817 0.449672 0.364490 Zr\n0.973175 0.730933 0.704108 Zr\n0.026825 0.269067 0.295892 Zr\n0.269067 0.973175 0.242242 Zr\n0.730933 0.026825 0.757758 Zr\n0.808333 0.612480 0.420813 Zr\n0.191667 0.387520 0.579187 Zr\n0.387520 0.808333 0.195853 Zr\n0.612480 0.191667 0.804147 Zr\n0.806320 0.806332 0.612652 Zr\n0.193680 0.193668 0.387348 Zr\n0.193668 0.806320 0.999988 Zr\n0.806332 0.193680 0.000012 Zr\n0.632410 0.546453 0.178863 Zr\n0.367590 0.453547 0.821137 Zr\n0.453547 0.632410 0.085957 Zr\n0.546453 0.367590 0.914043 Zr\n0.934448 0.864679 0.799127 S\n0.065552 0.135321 0.200873 S\n0.135321 0.934448 0.069770 S\n0.864679 0.065552 0.930230 S\n0.637593 0.793300 0.430893 S\n0.362407 0.206700 0.569107 S\n0.206700 0.637593 0.844293 S\n0.793300 0.362407 0.155707 S\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.28185595505751,
"density_atomic": 0.0505047547327413,
"volume": 574.2033627023999,
"volume_molar": 11.923908534686849,
"formula_full": "Zr21 S8",
"formula_reduced": "Zr21S8",
"formula_anonymous": "A8B21",
"energy": -240.27086671,
"energy_per_atom": -8.285202300344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.24686671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0397498,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.695000Z",
"spacegroup": 87
}
]
}