Formula Se2Si2S8C98N8O4F4H78
Reduced formula SeSiS4C49N4O2F2H39
Stoichiometry ABC2D2E4F4G39H49
Number of species 8
Number of atoms 204
Unique ID 7
Packing density 0.030
Dipole moment [Debye] 9.306
HOMO-LUMO gap (B3LYP) [eV] 2.513
HOMO (B3LYP) [eV] -4.956
LUMO (B3LYP) [eV] -2.443
Unit Dimer
GS Energy [eV] -367053.926
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 45.798 0.000 0.000 No
2 0.000 14.146 0.000 No
3 0.000 0.000 13.528 No
Lengths [Å] 45.798 14.146 13.528
Angles [°] 90.000 90.000 90.000
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