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STRUCTURE TIDY – a computer program to standardize crystal structure data
Author(s) -
Gelato L. M.,
Parthé E.
Publication year - 1987
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/s0021889887086965
Subject(s) - standardization , crystal structure , group (periodic table) , computer program , position (finance) , space (punctuation) , computer science , data structure , orientation (vector space) , unit (ring theory) , atom (system on chip) , crystallography , algorithm , mathematics , geometry , physics , chemistry , programming language , mathematics education , finance , quantum mechanics , embedded system , economics , operating system
A computer program has been written for the purpose of standardizing crystal structure data according to rules formulated by Parthé & Gelato [ Acta Cryst. (1984). A 40 , 169–183]. From input consisting of space‐group symbol, unit‐cell parameters and positional coordinates of the atoms, a reordered and renumbered list of standardized atom coordinates is obtained. The space group is now in the standard setting and the cell is reduced if applicable. The origin and the orientation of the coordinate system have been chosen in such a way as to minimize the standardization parameter Γ . A second standardization parameter, based on the position of the centre of gravity of the atoms in the asymmetric unit, is introduced. The Wyckoff sequence, obtained from the standardized structure data, can be used to recognize structures which are isopointal. An example of the application of STRUCTURE TIDY is given.