Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adon_v1_0.tar.gz(69 Kbytes)|
|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.|
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.
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 .
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.
The typical running time depends on the number of atoms in the input cell. Usually it takes a few seconds.
|||International Tables for Crystallography (Third revised edition, Kluwer Academic Publishers, Dordrecht/Boston/London, 1992).|
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