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      Pattern information extraction from crystal structures

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      Author
      Okuyan, E.
      Güdükbay, Uğur
      Gülseren, O.
      Date
      2007
      Source Title
      Computer Physics Communications
      Print ISSN
      0010-4655
      Publisher
      Elsevier BV
      Volume
      176
      Issue
      7
      Pages
      486 - 506
      Language
      English
      Type
      Article
      Item Usage Stats
      133
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      93
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      Abstract
      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. © 2007 Elsevier B.V. All rights reserved.
      Keywords
      Basis vectors
      Chemistry
      Crystal
      Crystallography
      Material science
      Pattern recognition
      Primitive vectors
      Space group
      Symmetry
      Bandwidth
      Crystal chemistry
      Permalink
      http://hdl.handle.net/11693/23495
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.cpc.2007.01.002
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      • Department of Computer Engineering 1368
      • Department of Physics 2299
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