Formula In2P2Se6
Reduced formula InPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 22
Unit cell volume [Å3] 229.757
name of the prototype BaNiO3
name of the system PInSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -30.383
PBE heat of formation [eV/atom] 0.628
Energy [eV] 413.316
Maximum force [eV/Å] 0.002
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.971 0.000 0.000 Yes
2 0.000 7.305 0.000 Yes
3 0.000 -3.653 6.326 Yes
Lengths [Å] 4.971 7.305 7.305
Angles [°] 120.000 90.000 90.000
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