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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Tiekink, E. R. T.

12 Issues per year


IMPACT FACTOR 2016: 3.179

CiteScore 2016: 3.30

SCImago Journal Rank (SJR) 2016: 1.097
Source Normalized Impact per Paper (SNIP) 2016: 2.592

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2196-7105
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Volume 221, Issue 1

Issues

Bilbao Crystallographic Server: I. Databases and crystallographic computing programs

Mois Ilia Aroyo / Juan Manuel Perez-Mato / Cesar Capillas / Eli Kroumova / Svetoslav Ivantchev / Gotzon Madariaga / Asen Kirov / Hans Wondratschek
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.2006.221.1.15

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.

Keywords: Bilbao Crystallographic Server; Space groups; Group-subgroup relations; Wyckoff position splitting

About the article

Received: September 17, 2004

Accepted: December 20, 2004

Published Online: 2009-09-25

Published in Print: 2006-01-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 221, Issue 1, Pages 15–27, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.2006.221.1.15.

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