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Manuscript Title: Determination of the space group and unit cell for a periodic solid.
Authors: B.Z. Yanchitsky, A.N. Timoshevskii
Program title: SGROUP
Catalogue identifier: ADON_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 139(2001)235
Programming language: C.
Computer: Intel/Pentium, Alpha Workstation.
Operating system: Slackware Linux 4.0, Digitial Unix 4.0D.
RAM: 1M words
Word size: 8
Keywords: Unit cell, Space group, Symmetry operations, Solid state physics, Crystal structure.
Classification: 7.8.

Nature of problem:
In crystallography, in ab-initio method and in the problems where symmetry of a periodic solid is important, there is a need of knowledge of a space group and the appropriate geometrical choice of a unit cell.

Solution method:
The solution is based on a reduction algorithm of the lattice vectors and standard forms for each of 230 space groups given in the International Tables for Crystallography [1].

Generally, there are more than one choice of a unit cell corresponding to a given space group representation. The program output includes only some of some of possible choices.

Unusual features:

Running time:
The typical running time depends on the number of atoms in the input cell. Usually it takes a few seconds.

[1] International Tables for Crystallography (Third revised edition, Kluwer Academic Publishers, Dordrecht/Boston/London, 1992).