Pattern information extraction from crystal structures

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buir.contributor.authorGüdükbay, Uğur
dc.citation.epage506en_US
dc.citation.issueNumber7en_US
dc.citation.spage486en_US
dc.citation.volumeNumber176en_US
dc.contributor.authorOkuyan, E.en_US
dc.contributor.authorGüdükbay, Uğuren_US
dc.contributor.authorGülseren, O.en_US
dc.date.accessioned2016-02-08T10:14:45Z
dc.date.available2016-02-08T10:14:45Z
dc.date.issued2007en_US
dc.departmentDepartment of Computer Engineeringen_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractDetermining 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.en_US
dc.identifier.doi10.1016/j.cpc.2007.01.002en_US
dc.identifier.issn0010-4655
dc.identifier.urihttp://hdl.handle.net/11693/23495
dc.language.isoEnglishen_US
dc.publisherElsevier BVen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.cpc.2007.01.002en_US
dc.source.titleComputer Physics Communicationsen_US
dc.subjectBasis vectorsen_US
dc.subjectChemistryen_US
dc.subjectCrystalen_US
dc.subjectCrystallographyen_US
dc.subjectMaterial scienceen_US
dc.subjectPattern recognitionen_US
dc.subjectPrimitive vectorsen_US
dc.subjectSpace groupen_US
dc.subjectSymmetryen_US
dc.subjectBandwidthen_US
dc.subjectCrystal chemistryen_US
dc.titlePattern information extraction from crystal structuresen_US
dc.typeArticleen_US

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