数据库
群(周期表)
空格(标点符号)
计算机科学
空间组
互联网
组合数学
万维网
物理
数学
操作系统
X射线晶体学
量子力学
光学
衍射
作者
M. I. Aroyo,J. M. Perez-Mato,C. Capillas,E. Kroumova,S. Ivantchev,G. Madariaga,Asen Kirov,H. Wondratschek
出处
期刊:Zeitschrift für Kristallographie
[Oldenbourg Wissenschaftsverlag]
日期:2006-01-01
卷期号:221 (1): 15-27
被引量:810
标识
DOI:10.1524/zkri.2006.221.1.15
摘要
Abstract The Bilbao Crystallographic Server is a web site with crystallographic databases and programs available on-line at www.cryst.ehu.es. It has been operating for about six years and new applications are being added regularly. The programs available on the server do not need a local installation and can be used free of charge. The only requirement is an Internet connection and a web browser. The server is built on a core of databases, and contains different shells. The innermost one is formed by simple retrieval tools which serve as an interface to the databases and permit to obtain the stored symmetry information for space groups and layer groups. The k -vector database includes the Brillouin zones and the wave-vector types for all space groups. As a part of the server one can find also the database of incommensurate structures. The second shell contains applications which are essential for prob lems involving group-subgroup relations between space groups ( e.g. subgroups and supergroups of space groups, splittings of Wyckoff positions), while the third shell contains more sophisticated programs for the computation of space-group representations and their correlations for group-subgroup related space groups. There are also programs for calculations focused on specific problems of solid-state physics. The aim of the article is to report on the current state of the server and to provide a brief description of the accessible databases and crystallographic computing programs. The use of the programs is demonstrated by illustrative examples.
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