Formula Nb6Cl30
Reduced formula NbCl5
Stoichiometry AB5
Number of species 2
Number of atoms 36
Unique ID Nb6Cl30
Unit cell volume [Å3] 992.453
Heat of formation [eV/atom] -1.297
Energy [eV] -162.209
Maximum force [eV/Å] 0.218
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 0.072 0.000 -5.942 Yes
2 -9.258 -9.021 0.014 Yes
3 -9.258 9.021 0.014 Yes
Lengths [Å] 5.942 12.927 12.927
Angles [°] 88.516 90.559 90.559
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