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

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Algorithms for the treatment of special positions in 3-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.

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17 pages

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Grosse-Kunstleve, Ralf W. & Adams, Paul D. October 5, 2001.

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Algorithms for the treatment of special positions in 3-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.

Physical Description

17 pages

Notes

OSTI as DE00837785

National Institutes of Health 1P50GM62412-010003 (United States)

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  • Journal Name: Acta Crystallographica Section A; Journal Volume: A58; Other Information: Submitted to Acta Crystallographica Section A: Volume A58; Journal Publication Date: 2002

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  • Report No.: LBNL-49167
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 837785
  • Grant Number: 1P50GM62412-010003
  • Archival Resource Key: ark:/67531/metadc782209

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  • October 5, 2001

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • April 4, 2016, 2:48 p.m.

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Grosse-Kunstleve, Ralf W. & Adams, Paul D. Algorithms for deriving crystallographic space-group information. II: Treatment of special positions, article, October 5, 2001; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc782209/: accessed November 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.