Formula Zr6O2
Reduced formula Zr3O
Stoichiometry AB3
Number of species 2
Number of atoms 8
Unique ID O2Zr6
Unit cell volume [Å3] 144.175
Heat of formation [eV/atom] -1.432
Energy [eV] -66.119
Maximum force [eV/Å] 0.103
Maximum stress component [eV/Å3] 0.006
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.650 0.000 0.000 Yes
2 2.825 -4.893 0.000 Yes
3 0.000 3.262 -5.214 Yes
Lengths [Å] 5.650 5.650 6.151
Angles [°] 117.344 90.000 60.000
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