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"created_at": "2022-09-04T14:38:35.183031Z",
"updated_at": "2022-09-04T14:38:35.183057Z",
"structure_string": "Ba4 Hf4 S12\n1.0\n3.869058 0.000000 0.000000\n-0.000000 8.718955 0.000000\n0.000000 0.000000 14.444372\nBa Hf S\n4 4 12\ndirect\n0.750000 0.068077 0.325961 Ba\n0.250000 0.931923 0.674039 Ba\n0.750000 0.568077 0.174039 Ba\n0.250000 0.431923 0.825961 Ba\n0.250000 0.163174 0.059381 Hf\n0.750000 0.836827 0.940619 Hf\n0.250000 0.663174 0.440619 Hf\n0.750000 0.336826 0.559381 Hf\n0.750000 0.715550 0.789304 S\n0.250000 0.284450 0.210696 S\n0.750000 0.476696 0.396903 S\n0.250000 0.523305 0.603097 S\n0.750000 0.976696 0.103097 S\n0.250000 0.672555 0.003816 S\n0.250000 0.172555 0.496184 S\n0.750000 0.827445 0.503816 S\n0.250000 0.784450 0.289304 S\n0.750000 0.327445 0.996183 S\n0.250000 0.023305 0.896903 S\n0.750000 0.215550 0.710696 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 5.6163040726870035,
"density_atomic": 0.04104513180243613,
"volume": 487.26850473441414,
"volume_molar": 14.671997617126841,
"formula_full": "Ba4 Hf4 S12",
"formula_reduced": "BaHfS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.922889794,
"spacegroup": 62
}
]
}