期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 37, 期 -, 页码 536-544出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0021889804008957
关键词
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An analysis of simulated framework structures based on the rigid-unit model quantifies the distortion of polyhedra from their ideal geometric forms and decomposes the motions of the structure into components of rigid-unit displacement, rigid-unit rotation and distortion. Case studies analysing the behaviour of quartz and of other silicates demonstrate that the method provides a novel way of extracting information from reverse Monte Carlo simulations. A program called GASP has been developed to perform this analysis and is freely available to researchers. Rotations are handled using the rotor method of geometric algebra.
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