Formula OZr4Br12
Reduced formula OZr4Br12
Stoichiometry AB4C12
Number of species 3
Number of atoms 17
Unique ID Zr4Br12O
Unit cell length [Å] 12.815
X Zr
Y Br
XY3 formula units 4
Adsorbate O
Workfunction [V] 4.829
Adsorption energy [eV] -2.009
Coverage 0.250
Energy [eV] -1678.935
Maximum force [eV/Å] 0.007
Maximum stress component [eV/Å3] 0.001
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 20.499 -0.000 -0.000 No
2 0.000 20.784 -0.000 No
3 0.000 -0.000 12.815 Yes
Lengths [Å] 20.499 20.784 12.815
Angles [°] 90.000 90.000 90.000
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