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Space‐group recognition with the modified library program ACMM
Author(s) -
Mika K.,
Hauck J.,
FunkKath U.
Publication year - 1994
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/s002188989400470x
Subject(s) - multiplicity (mathematics) , group (periodic table) , translation (biology) , space (punctuation) , symmetry (geometry) , combinatorics , rotation (mathematics) , mathematics , physics , geometry , computer science , chemistry , quantum mechanics , operating system , biochemistry , messenger rna , gene
This program finds all solutions (including multiple solutions) of R v x i + v v = x j for given atom positions x i and given rotation part R v of the symmetry operations ( R v , v v ). The translation part v v depends on the arbitrary origin O and is therefore decomposed into the screw or glide part w v and the location part t v . Certain components of w v are independent of O . With these, together with the set of v and their multiplicity, 226 space groups can be recognized uniquely. The remaining four space groups also require information from t v . When the general positions given in International Tables for Crystallography [Vol. A (1987), edited by T. H. Dordrecht: Kluwer Academic Publishers] are chosen as x j , all the w v and t v given therein are reproduced exactly.