vibeqc.symmetrise

vibeqc.symmetrise(system, symprec=0.0001, *, to_primitive=False, idealize=True)[source]

Standardise and idealise a 3D periodic structure via spglib.

Returns a new PeriodicSystem and a report containing the before/after space groups plus the RMS and maximum atomic displacement between spglib’s non-idealized and idealized standardized cells. The input system is not modified.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • symprec (float)

  • to_primitive (bool)

  • idealize (bool)

Return type:

SymmetriseResult