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"structure_string": "S20\n1.0\n5.462082 6.650226 0.000000\n-5.462082 6.650226 0.000000\n0.000000 2.516740 8.833621\nS\n20\ndirect\n0.073095 0.247016 0.146175 S\n0.398123 0.999760 0.802877 S\n0.601877 0.000240 0.197123 S\n0.926905 0.752984 0.853825 S\n0.232759 0.610465 0.583195 S\n0.381147 0.473862 0.731753 S\n0.247016 0.073095 0.646175 S\n0.872353 0.983220 0.730724 S\n0.000240 0.601877 0.697123 S\n0.752984 0.926905 0.353825 S\n0.016780 0.127647 0.769276 S\n0.473862 0.381147 0.231753 S\n0.610465 0.232759 0.083195 S\n0.127647 0.016780 0.269276 S\n0.767241 0.389535 0.416805 S\n0.983220 0.872353 0.230724 S\n0.999760 0.398123 0.302877 S\n0.526138 0.618853 0.768247 S\n0.618853 0.526138 0.268247 S\n0.389535 0.767241 0.916805 S\n",
"nsites": 20,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.6593842329137614,
"density_atomic": 0.031164963134210757,
"volume": 641.7463070266036,
"volume_molar": 19.323432965621922,
"formula_full": "S20",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -82.09326987,
"energy_per_atom": -4.1046634935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.09326987,
"band_gap": 2.1627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.703000Z",
"spacegroup": 15
}
]
}