Formula OTi4Br12
Reduced formula OTi4Br12
Stoichiometry AB4C12
Number of species 3
Number of atoms 17
Unique ID Ti4Br12O
Unit cell length [Å] 12.186
X Ti
Y Br
XY3 formula units 4
Adsorbate O
Workfunction [V] 5.466
Adsorption energy [eV] -0.739
Coverage 0.250
Energy [eV] -1408.400
Maximum force [eV/Å] 0.009
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 20.809 0.000 0.000 No
2 -0.000 20.331 0.000 No
3 -0.000 -0.000 12.186 Yes
Lengths [Å] 20.809 20.331 12.186
Angles [°] 90.000 90.000 90.000
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