论文信息 - Algorithms for deriving crystallographic space-group information. II. Treatment of special positions.

Algorithms for deriving crystallographic space-group information. II. Treatment of special positions.

Algorithms for the treatment of special positions in three-dimensional crystallographic space groups are presented. These include an algorithm for the determination of the site-symmetry group given the coordinates of a point, an algorithm for the determination of the exact location of the nearest special position, an algorithm for the assignment of a Wyckoff letter given the site-symmetry group, and an alternative algorithm for the assignment of a Wyckoff letter given the coordinates of a point directly. All algorithms are implemented in ISO C++ and are integrated into the Computational Crystallography Toolbox. The source code is freely available.

P D Adams | R W Grosse-Kunstleve

[1] Carmelo Giacovazzo,et al. Fundamentals of Crystallography , 2002 .

[2] Grosse-Kunstleve. Algorithms for deriving crystallographic space-group information. , 1999, Acta crystallographica. Section A, Foundations of crystallography.

[3] G. G. Stokes. "J." , 1890, The New Yale Book of Quotations.

[4] I. Brown,et al. A real‐space computer‐based symmetry algebra , 1987 .

[5] K. Nassau. Fundamentals of crystallography (International Union of Crystallography Texts on Crystallography 2) , 1996 .

[6] M. Deem,et al. A biased Monte Carlo scheme for zeolite structure solution , 1998, cond-mat/9809085.

[7] T. Hahn. International tables for crystallography , 2002 .

[8] 良二上田. J. Appl. Cryst.の発刊に際して , 1970 .

[9] G. Langlet,et al. International Tables for Crystallography , 2002 .

[10] Russ Miller,et al. The design and implementation of SnB version 2.0 , 1999 .

[11] J. Davenport. Editor , 1960 .

[12] Lynne B. McCusker,et al. Powder Diffraction Data and Crystal Chemical Information Combined in an Automated Structure Determination Procedure for Zeolites , 1997 .