Formula Se2Si2S6C86N6O6F4H68
Reduced formula SeSiS3C43N3O3F2H34
Stoichiometry ABC2D3E3F3G34H43
Number of species 8
Number of atoms 180
Unique ID 6
Packing density 0.034
Dipole moment [Debye] 5.711
HOMO-LUMO gap (B3LYP) [eV] 2.652
HOMO (B3LYP) [eV] -5.098
LUMO (B3LYP) [eV] -2.447
Unit Dimer
GS Energy [eV] -333885.936
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 37.076 0.000 0.000 No
2 0.000 14.002 0.000 No
3 0.000 0.000 13.029 No
Lengths [Å] 37.076 14.002 13.029
Angles [°] 90.000 90.000 90.000
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