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"structure_string": "Zr36 S8\n1.0\n-4.896082 4.896082 9.695738\n4.896082 -4.896082 9.695738\n4.896082 4.896082 -9.695738\nZr S\n36 8\ndirect\n0.574672 0.426272 0.148400 Zr\n0.176272 0.527873 0.351600 Zr\n0.176272 0.824672 0.648400 Zr\n0.175328 0.823728 0.351600 Zr\n0.472127 0.823728 0.648400 Zr\n0.573728 0.722127 0.148400 Zr\n0.573728 0.425328 0.851600 Zr\n0.277873 0.426272 0.851600 Zr\n0.521448 0.693566 0.827882 Zr\n0.443566 0.115685 0.672118 Zr\n0.443566 0.771448 0.327882 Zr\n0.228552 0.556434 0.672118 Zr\n0.884315 0.556434 0.327882 Zr\n0.306434 0.134315 0.827882 Zr\n0.306434 0.478552 0.172118 Zr\n0.865685 0.693566 0.172118 Zr\n0.987928 0.267650 0.720278 Zr\n0.017650 0.797372 0.779722 Zr\n0.017650 0.237928 0.220278 Zr\n0.762072 0.982350 0.779722 Zr\n0.202628 0.982350 0.220278 Zr\n0.732350 0.452628 0.720278 Zr\n0.732350 0.012072 0.279722 Zr\n0.547372 0.267650 0.279722 Zr\n0.134994 0.134994 0.000000 Zr\n0.884994 0.384994 0.500000 Zr\n0.615006 0.115006 0.500000 Zr\n0.865006 0.865006 0.000000 Zr\n0.375000 0.304128 0.429128 Zr\n0.054128 0.125000 0.429128 Zr\n0.695872 0.625000 0.570872 Zr\n0.875000 0.945872 0.570872 Zr\n0.375000 0.945872 0.070872 Zr\n0.695872 0.125000 0.070872 Zr\n0.054128 0.625000 0.929128 Zr\n0.875000 0.304128 0.929128 Zr\n0.022117 0.522117 0.044235 S\n0.272117 0.727883 0.000000 S\n0.727883 0.272117 0.000000 S\n0.477883 0.977883 0.955765 S\n0.727883 0.727883 0.455765 S\n0.477883 0.522117 0.500000 S\n0.022117 0.977883 0.500000 S\n0.272117 0.272117 0.544235 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.32391132544513,
"density_atomic": 0.047327596335095604,
"volume": 929.6901471282192,
"volume_molar": 12.724374839071013,
"formula_full": "Zr36 S8",
"formula_reduced": "Zr9S2",
"formula_anonymous": "A2B9",
"energy": -371.65725307,
"energy_per_atom": -8.44675575159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63325307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2874461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.700000Z",
"spacegroup": 141
}
]
}