SYMMOL

Entered: Wed Dec 15 2010

Operating systems: MacOS; Unix; VMS; MS Windows

Type: Source

Languages: Fortran

Distribution: Free

Application fields: Topology, symmetry

Bibliography: Pilati, T. & Forni, A. (2000). J. Appl. Cryst. 33, 417.

Description: Symmetrizes a group of atoms whose coordinates, either orthogonal or oblique, are given in input. It prints out information about the given set of atoms and information concerning its symmetry: the symmetrized orthogonal coordinates together the point group (PG), the labels and the equivalent positions. Some quantities showing the goodness-of-fit are also printed: the rms on the coordinates, the molecular rms, the maximum deviation of the coordinates of the atom from the symmetrized ones and the continuous symmetry measure (CSM) for the whole PG and for the single elements of the PG.

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Last updated: 09 May 2011