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"structure_string": "S80\n1.0\n9.558458 0.000000 0.000000\n0.000000 14.211921 0.000000\n0.000000 0.000000 19.746201\nS\n80\ndirect\n0.288747 0.984872 0.451132 S\n0.633266 0.730613 0.757640 S\n0.768448 0.302648 0.448571 S\n0.231552 0.697352 0.551429 S\n0.536058 0.801230 0.679223 S\n0.074754 0.101647 0.927019 S\n0.211253 0.984872 0.548868 S\n0.788747 0.015128 0.451132 S\n0.574754 0.398353 0.572981 S\n0.711253 0.515128 0.951132 S\n0.731552 0.802648 0.948571 S\n0.866734 0.230613 0.257640 S\n0.805176 0.405458 0.899713 S\n0.665911 0.794123 0.595782 S\n0.866734 0.730613 0.242360 S\n0.329281 0.474632 0.406237 S\n0.170719 0.474632 0.593763 S\n0.829281 0.525368 0.406237 S\n0.919563 0.090059 0.251169 S\n0.694824 0.905458 0.399713 S\n0.731552 0.302648 0.551429 S\n0.268448 0.697352 0.448571 S\n0.633266 0.230613 0.742360 S\n0.574754 0.898353 0.927019 S\n0.732893 0.024066 0.805773 S\n0.463942 0.198770 0.320777 S\n0.036058 0.198770 0.679223 S\n0.768448 0.802648 0.051429 S\n0.767107 0.524066 0.305773 S\n0.711253 0.015128 0.548868 S\n0.829281 0.025368 0.093763 S\n0.788747 0.515128 0.048868 S\n0.694824 0.405458 0.100287 S\n0.536058 0.301230 0.820777 S\n0.211253 0.484872 0.951132 S\n0.305176 0.094542 0.600287 S\n0.334089 0.205877 0.404218 S\n0.580437 0.090059 0.748831 S\n0.665911 0.294123 0.904218 S\n0.334089 0.705877 0.095782 S\n0.963942 0.301230 0.179223 S\n0.805176 0.905458 0.600287 S\n0.732893 0.524066 0.694227 S\n0.268448 0.197352 0.051429 S\n0.074754 0.601647 0.572981 S\n0.133266 0.269387 0.757640 S\n0.925246 0.898353 0.072981 S\n0.963942 0.801230 0.320777 S\n0.080437 0.909941 0.748831 S\n0.288747 0.484872 0.048868 S\n0.231552 0.197352 0.948571 S\n0.305176 0.594542 0.899713 S\n0.329281 0.974632 0.093763 S\n0.366734 0.269387 0.242360 S\n0.670719 0.525368 0.593763 S\n0.165911 0.205877 0.595782 S\n0.267107 0.975934 0.194227 S\n0.194824 0.594542 0.100287 S\n0.670719 0.025368 0.906237 S\n0.165911 0.705877 0.904218 S\n0.425246 0.101647 0.072981 S\n0.267107 0.475934 0.305773 S\n0.767107 0.024066 0.194227 S\n0.232893 0.975934 0.805773 S\n0.834089 0.794123 0.404218 S\n0.419563 0.909941 0.251169 S\n0.232893 0.475934 0.694227 S\n0.834089 0.294123 0.095782 S\n0.036058 0.698770 0.820777 S\n0.925246 0.398353 0.427019 S\n0.463942 0.698770 0.179223 S\n0.080437 0.409941 0.751169 S\n0.170719 0.974632 0.906237 S\n0.366734 0.769387 0.257640 S\n0.425246 0.601647 0.427019 S\n0.419563 0.409941 0.248831 S\n0.194824 0.094542 0.399713 S\n0.133266 0.769387 0.742360 S\n0.580437 0.590059 0.751169 S\n0.919563 0.590059 0.248831 S\n",
"nsites": 80,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.587984117158156,
"density_atomic": 0.029823994640497543,
"volume": 2682.40391551604,
"volume_molar": 20.192267443015925,
"formula_full": "S80",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -329.78653417,
"energy_per_atom": -4.122331677125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.78653417,
"band_gap": 2.4879,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.096000Z",
"spacegroup": 60
}
]
}