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"structure_string": "Si41\n1.0\n-6.245230 6.245230 6.245230\n6.245230 -6.245230 6.245230\n6.245230 6.245230 -6.245230\nSi\n41\ndirect\n0.786567 0.391799 0.132608 Si\n0.394768 0.740808 0.608201 Si\n0.653960 0.867392 0.259192 Si\n0.653960 0.259192 0.867392 Si\n0.786567 0.132608 0.391799 Si\n0.394768 0.608201 0.740808 Si\n0.259192 0.653960 0.867392 Si\n0.132608 0.786567 0.391799 Si\n0.608201 0.394768 0.740808 Si\n0.391799 0.786567 0.132608 Si\n0.740808 0.394768 0.608201 Si\n0.867392 0.653960 0.259192 Si\n0.740808 0.608201 0.394768 Si\n0.867392 0.259192 0.653960 Si\n0.391799 0.132608 0.786567 Si\n0.608201 0.740808 0.394768 Si\n0.259192 0.867392 0.653960 Si\n0.132608 0.391799 0.786567 Si\n0.213433 0.346040 0.605232 Si\n0.605232 0.213433 0.346040 Si\n0.346040 0.605232 0.213433 Si\n0.346040 0.213433 0.605232 Si\n0.213433 0.605232 0.346040 Si\n0.605232 0.346040 0.213433 Si\n0.000000 0.000000 0.217376 Si\n0.000000 0.217376 0.000000 Si\n0.782624 0.782624 0.782624 Si\n0.217376 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.359283 0.223216 Si\n0.640717 0.863933 0.640717 Si\n0.776784 0.776784 0.136067 Si\n0.776784 0.136067 0.776784 Si\n0.000000 0.223216 0.359283 Si\n0.640717 0.640717 0.863933 Si\n0.136067 0.776784 0.776784 Si\n0.223216 0.000000 0.359283 Si\n0.359283 0.000000 0.223216 Si\n0.863933 0.640717 0.640717 Si\n0.359283 0.223216 0.000000 Si\n0.223216 0.359283 0.000000 Si\n",
"nsites": 41,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9625006580513351,
"density_atomic": 0.04208027348084233,
"volume": 974.3282685333749,
"volume_molar": 14.311077998914786,
"formula_full": "Si41",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -217.94220064,
"energy_per_atom": -5.3156634302439025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.94220064,
"band_gap": 1.1141000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.162000Z",
"spacegroup": 217
}
]
}