Determination of the space group and unit cell for a periodic solid ☆

Published: 15 September 2001| Version 1 | DOI: 10.17632/xp76bp3zxs.1
B.Z. Yanchitsky, A.N. Timoshevskii


Abstract We present the code for finding a space group and appropriate crystallography unit cell for a periodic solid. A space group is found in a standard form (as given in the International Tables for Crystallography (1992)). An arbitrary choice of the unit cell is allowed as an input in the sense that there exists the infinity of geometrical choices. In addition, the sets of the symmetrically equivalent atoms and the point group for each set, shift vectors which do not change the representation of ... Title of program: SGROUP Catalogue Id: ADON_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data ADON_v1_0; SGROUP; 10.1016/S0010-4655(01)00212-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics