Pattern information extraction from crystal structures

Published: 1 April 2007| Version 1 | DOI: 10.17632/r37xzyczzr.1
Contributors:
Erhan Okuyan,
ugur gudukbay,
Oguz Gulseren

Description

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... Title of program: BilKristal Catalogue Id: ADYU_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data ADYU_v1_0; BilKristal; 10.1016/j.cpc.2007.01.002 ADYU_v2_0; BilKristal 2.0.; 10.1016/j.cpc.2013.09.020 ADYU_v3_0; BilKristal 3.0; 10.1016/j.cpc.2014.09.017 ADYU_v4_0; BilKristal 4.0; 10.1016/j.cpc.2015.04.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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Categories

Crystallography, Computational Physics

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