Pattern information extraction from crystal structures

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• 作者：Erhan Okuyan ; Uǧ ; ur Gü ; dü ; kbay ; Oǧ ; uz Gü ; lseren
• 关键词：Crystal ; Crystallography ; Chemistry ; Material science ; Pattern recognition ; Primitive vectors ; Basis vectors ; Space group ; Symmetry
• 刊名：Computer Physics Communications
• 出版年：2007
• 期刊代码：30_00104655
• 类别：cp
• 出版时间：1 April 2007
• 卷：176
• 期：7
• 页码：486-506
• 文件大小：945 K

摘要

Determining the crystal structure parameters of a material is an important issue in crystallography and material science. Knowing the crystal structure parameters helps in understanding the physical behavior of material. It can be difficult to obtain crystal parameters for complex structures, particularly those materials that show local symmetry as well as global symmetry. This work provides a tool that extracts crystal parameters such as primitive vectors, basis vectors and space groups from the atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work could help crystallographers, chemists and material scientists to analyze crystal structures efficiently.

Program summary

Title of program: BilKristal

Catalogue identifier: ADYU_v1_0

Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADYU_v1_0

Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland

Licensing provisions: None

Programming language used: C, C++, Microsoft .NET Framework 1.1 and OpenGL Libraries

Computer: Personal Computers with Windows operating system

Operating system: Windows XP Professional

RAM: 20–60 MB

No. of lines in distributed program, including test data, etc.:899 779

No. of bytes in distributed program, including test date, etc.:9 271 521

Distribution format:tar.gz

External routines/libraries: Microsoft .NET Framework 1.1. For visualization tool, graphics card driver should also support OpenGL

Nature of problem: Determining crystal structure parameters of a material is a quite important issue in crystallography. Knowing the crystal structure parameters helps to understand physical behavior of material. For complex structures, particularly, for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be quite hard.

Solution method: The tool extracts crystal parameters such as primitive vectors, basis vectors and identify the space group from atomic coordinates of crystal structures.

Restrictions: Assumptions are explained in the paper. However, none of them can be considered as a restriction onto the complexity of the problem.

Running time: All the examples presented in the paper take less than 30 seconds on a 2.4 GHz Pentium 4 computer.