PROGRAM SUMMARY
Title of program:
SGROUP
Catalogue identifier:
ADON
Ref. in CPC:
139(2001)235
Distribution format: tar gzip file
Operating system: Slackware Linux 4.0, Digitial Unix 4.0D
High speed store required:
1MK words
Number of bits in a word:
8
Number of lines in distributed program, including test data, etc:
23319
Keywords:
Unit cell, Space group, Symmetry operations, Solid state physics,
Crystal structure.
Programming language used: C
Computer:
Intel/Pentium ,
Alpha Workstation .
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.
Method of solution:
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].
Restrictions:
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.
Typical running time:
The typical running time depends on the number of atoms in the input
cell. Usually it takes a few seconds.
Unusual features:
None.
References:
[1] International Tables for Crystallography (Third revised edition,
Kluwer Academic Publishers, Dordrecht/Boston/London, 1992).