Formula Os2P2Se6
Reduced formula OsPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 11
Unit cell volume [Å3] 177.741
name of the prototype BaNiO3
name of the system OsPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -41.856
PBE heat of formation [eV/atom] 1.166
Energy [eV] 521.323
Maximum force [eV/Å] 0.011
Maximum stress component [eV/Å3] 0.003
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.313 0.000 0.000 Yes
2 0.000 6.215 0.000 Yes
3 0.000 -3.108 5.382 Yes
Lengths [Å] 5.313 6.215 6.215
Angles [°] 120.000 90.000 90.000
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