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"structure_string": "Si58\n1.0\n5.009220 -8.676223 0.000000\n5.009220 8.676223 0.000000\n0.000000 0.000000 16.116778\nSi\n58\ndirect\n0.620631 0.619603 0.204693 Si\n0.998972 0.379369 0.204693 Si\n0.380397 0.001028 0.204693 Si\n0.620631 0.001028 0.204693 Si\n0.380397 0.379369 0.204693 Si\n0.998972 0.619603 0.204693 Si\n0.379369 0.380397 0.795307 Si\n0.001028 0.620631 0.795307 Si\n0.619603 0.998972 0.795307 Si\n0.379369 0.998972 0.795307 Si\n0.619603 0.620631 0.795307 Si\n0.001028 0.380397 0.795307 Si\n0.755226 0.999351 0.326283 Si\n0.244125 0.244774 0.326283 Si\n0.000649 0.755875 0.326283 Si\n0.755226 0.755875 0.326283 Si\n0.000649 0.244774 0.326283 Si\n0.244125 0.999351 0.326283 Si\n0.244774 0.000649 0.673717 Si\n0.755875 0.755226 0.673717 Si\n0.999351 0.244125 0.673717 Si\n0.244774 0.244125 0.673717 Si\n0.999351 0.755226 0.673717 Si\n0.755875 0.000649 0.673717 Si\n0.578817 0.666466 0.441890 Si\n0.087649 0.421183 0.441890 Si\n0.333534 0.912351 0.441890 Si\n0.578817 0.912351 0.441890 Si\n0.333534 0.421183 0.441890 Si\n0.087649 0.666466 0.441890 Si\n0.421183 0.333534 0.558110 Si\n0.912351 0.578817 0.558110 Si\n0.666466 0.087649 0.558110 Si\n0.421183 0.087649 0.558110 Si\n0.666466 0.578817 0.558110 Si\n0.912351 0.333534 0.558110 Si\n0.733174 0.866587 0.000517 Si\n0.133413 0.266826 0.000517 Si\n0.133413 0.866587 0.000517 Si\n0.266826 0.133413 0.999483 Si\n0.866587 0.733174 0.999483 Si\n0.866587 0.133413 0.999483 Si\n0.582622 0.791311 0.878377 Si\n0.208689 0.417378 0.878377 Si\n0.208689 0.791311 0.878377 Si\n0.417378 0.208689 0.121623 Si\n0.791311 0.582622 0.121623 Si\n0.791311 0.208689 0.121623 Si\n0.582981 0.791491 0.123005 Si\n0.208509 0.417019 0.123005 Si\n0.208509 0.791491 0.123005 Si\n0.417019 0.208509 0.876995 Si\n0.791491 0.582981 0.876995 Si\n0.791491 0.208509 0.876995 Si\n0.333333 0.666667 0.072895 Si\n0.666667 0.333333 0.927105 Si\n0.333333 0.666667 0.928619 Si\n0.666667 0.333333 0.071381 Si\n",
"nsites": 58,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9308574835271186,
"density_atomic": 0.041401775141329304,
"volume": 1400.9061157887775,
"volume_molar": 14.545610035904959,
"formula_full": "Si58",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -306.3025404,
"energy_per_atom": -5.281078282758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.3025404,
"band_gap": 0.8932000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1897218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.666000Z",
"spacegroup": 164
}
]
}