Formula P2Y2Se6
Reduced formula PYSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 15
Unit cell volume [Å3] 255.966
name of the prototype BaNiO3
name of the system PYSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -42.872
PBE heat of formation [eV/atom] -0.235
Energy [eV] 363.617
Maximum force [eV/Å] 0.016
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.896 0.000 0.000 Yes
2 0.000 5.764 0.000 Yes
3 0.000 -2.882 4.992 Yes
Lengths [Å] 8.896 5.764 5.764
Angles [°] 120.000 90.000 90.000
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