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"structure_string": "Yb12 S16\n1.0\n4.102963 0.000000 0.000000\n0.000000 11.623386 0.000000\n0.000000 0.000000 14.036973\nYb S\n12 16\ndirect\n0.250000 0.112478 0.093634 Yb\n0.750000 0.887522 0.906366 Yb\n0.250000 0.387522 0.593634 Yb\n0.750000 0.612478 0.406366 Yb\n0.750000 0.453636 0.105344 Yb\n0.250000 0.546364 0.894656 Yb\n0.750000 0.046364 0.605344 Yb\n0.250000 0.953636 0.394656 Yb\n0.250000 0.291612 0.361584 Yb\n0.750000 0.708388 0.638416 Yb\n0.250000 0.208388 0.861584 Yb\n0.750000 0.791612 0.138416 Yb\n0.750000 0.203567 0.226696 S\n0.250000 0.796433 0.773304 S\n0.750000 0.296433 0.726696 S\n0.250000 0.703567 0.273304 S\n0.250000 0.523272 0.246197 S\n0.750000 0.476728 0.753803 S\n0.250000 0.976728 0.746197 S\n0.750000 0.023272 0.253803 S\n0.750000 0.386684 0.457801 S\n0.250000 0.613316 0.542199 S\n0.750000 0.113316 0.957801 S\n0.250000 0.886684 0.042199 S\n0.250000 0.141059 0.509386 S\n0.750000 0.858941 0.490614 S\n0.250000 0.358941 0.009386 S\n0.750000 0.641059 0.990614 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 6.423395179590262,
"density_atomic": 0.041826767832457194,
"volume": 669.4277719989698,
"volume_molar": 14.397815255824938,
"formula_full": "Yb12 S16",
"formula_reduced": "Yb3S4",
"formula_anonymous": "A3B4",
"energy": -140.36912394,
"energy_per_atom": -5.013182997857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.32112394,
"band_gap": 0.6808000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.020000Z",
"spacegroup": 62
}
]
}