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A New Algorithm for Space‐Group Determination
Author(s) -
Hannemann A.,
Hundt R.,
Schön J. C.,
Jansen M.
Publication year - 1998
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889898008735
Subject(s) - group (periodic table) , space (punctuation) , task group , task (project management) , space group , algorithm , crystal structure , transformation (genetics) , computer science , crystallography , mathematics , physics , chemistry , x ray crystallography , engineering , optics , diffraction , quantum mechanics , biochemistry , engineering management , systems engineering , gene , operating system
An important part of the crystallographic description of crystal structures, whether they belong to synthesized compounds or have been generated by computer, is the assignment of the correct space group. Since this task often proves to be highly nontrivial, we have developed an algorithm which determines the space group and the transformation to the standard setting of a given crystal structure, where no restrictions are placed on the original description of the structure.