Bilbao Crystallographic Server

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Bilbao Crystallography Server
Bilbao Crystallographic Server main page
Type of site
Scientific Tools (Crystallography & Solid State Physics)
Available inEnglish
OwnerUniversity of the Basque Country
Created byMois I. Aroyo, J. Manuel Perez-Mato, Gotzon Madariaga
URLwww.cryst.ehu.es
Launched1997
Current statusOnline

Bilbao Crystallographic Server is an open access website offering online crystallographic database and programs aimed at analyzing, calculating and visualizing problems of structural and mathematical crystallography, solid state physics and structural chemistry. Initiated in 1997 by the Materials Laboratory of the Department of Condensed Matter Physics at the University of the Basque Country, Bilbao, Spain, the Bilbao Crystallographic Server is developed and maintained by academics.[1]

Information on contents and an overview of tools hosted

Focusing on crystallographic data and applications of the group theory in

solid state physics
, the server is built on a core of databases and contains different shells.

Space Groups Retrieval Tools

The set of databases includes data from International Tables of Crystallography, Vol. A: Space-Group Symmetry,[2] and the data of maximal subgroups of space groups as listed in International Tables of Crystallography, Vol. A1: Symmetry relations between space groups.[3] A k-vector database with Brillouin zone figures and classification tables of the k-vectors for space groups is also available via the KVEC tool.

Magnetic Space Groups

In 2011, the Magnetic Space Groups data compiled from H.T. Stokes & B.J. Campbell's

systematic absence rules have also been incorporated into the server and a new shell has been dedicated to the related tools (MGENPOS, MWYCKPOS, MAGNEXT
).

Group-Subgroup Relations of Space Groups

This shell contains applications which are essential for problems involving group-subgroup relations between space groups. Given the space group types of G and H and their index, the program SUBGROUPGRAPH provides graphs of maximal subgroups for a group-subgroup pair G > H, all the different subgroups H and their distribution into conjugacy classes. The Wyckoff position splitting rules for a group-subgroup pair are calculated by the program WYCKSPLIT.

Representation Theory Applications

The fourth shell includes programs on

little group and full group irreducible representations for a given space group and a k-vector; CORREL deals with the correlations between the irreducible representations of group-subgroup related space groups. The program POINT lists character tables of crystallographic point groups, Kronecker multiplication
tables of their irreducible representations and further useful symmetry information.

Solid State Theory Applications

This shell is related to

diffuse-scattering
experiments.

Structure Utilities

A set of structure utilities has been included for various applications such as: the transformation of

normalizers of monoclinic space groups. STRUCTURE RELATIONS calculates the possible transformation matrices
for a given pair of group-subgroup related structures.

Incommensurate Crystal Structures Database

The Bilbao Crystallographic Server also hosts the B-IncStrDB: Bilbao Incommensurate Crystal Structures Database, a database for incommensurately modulated and composite structures.

Scientific Research

In addition to receiving citations from scientific articles[6][7] and theses,[8][9] the Bilbao Crystallographic Server also actively publishes research reports in internationally reviewed articles,[10] as well as hosting/participating in international workshops, summer schools and conferences.[11] A list of these publications and events are accessible from the server's web page..

Development History and People

The Bilbao Crystallographic Server came to life in 1997 as a scientific project by the Departments of Condensed Matter Physics and Applied Physics II of the University of the Basque Country (EHU) under the supervision of J. Manuel Perez-Mato (EHU) and Mois I. Aroyo (EHU), in coordination with Gotzon Madariaga (EHU) and Hans Wondratschek (Karlsruhe Institute of Technology, Germany) with funding from the Basque government and several ministries of the Spanish government. The initial code was written by then Ph.D. students Eli Kroumova (EHU) and Svet Ivantchev (EHU) and the very first shells related to retrieval tools, group-subgroup relations and space group representations have soon appeared online.[12][13][14][15]

Afterwards, in collaboration with Harold T. Stokes and Dorian M. Hatch from Brigham Young University, USA, the server extended its services to include symmetry modes analysis. Asen K. Kirov, a Ph.D. student from Sofia University, Bulgaria contributed to the server, working on programs dedicated to irreducible representations and extinction rules.

In 2001, Ph.D. student Cesar Capillas began his research on the server and became the main developer and system administrator focusing on structure relations, such as pseudosymmetry and phase transitions. Danel Orobengoa, also a Ph.D. student, joined the developer team in 2005 and worked mainly on symmetry modes, k-vector classification tables and non-characteristic orbits (in collaboration with Massimo Nespolo of the Nancy-Université, France), writing his Ph.D. thesis on the applications of the server for ferroic materials.

In 2009, Ph.D. student Gemma de la Flor and post-doc Emre S. Tasci were recruited for the development team: de la Flor working mainly on the identification and interpretation of symmetry operations, structure comparison and Tasci becoming the new system administrator and main developer, focusing in the structure relations concerning phase transitions. The Bilbao Crystallographic Server team took its current (2012) line-up in 2010 with the addition of Ph.D. student Samuel Vidal Gallego, his main research field being the magnetic space groups.[16]

References

  1. ^ http://www.cryst.ehu.es/html/doc/bcs_about.html About the Bilbao Crystallographic Server and its authors.
  2. ISBN 978-0-470-68908-0
    .
  3. ISBN 978-0-470-66079-9
    .
  4. ^ http://stokes.byu.edu/magneticspacegroups.html Table of Magnetic Space Groups.
  5. ^ http://www.bk.psu.edu/faculty/litvin/Download.html Archived 2011-11-19 at the Wayback Machine Magnetic Groups.
  6. doi:10.1524/zkri.2006.221.1.15
    .
  7. PMID 16489249
    .
  8. ^ A list of theses mentioning the Bilbao Crystallographic Server.
  9. ^ A list of theses based directly on the applications hosted by the Bilbao Crystallographic Server.
  10. ^ A list of Bilbao Crystallographic Server related articles.
  11. ^ A selected list of conferences in which, work from Bilbao Crystallographic Server has been represented .
  12. doi:10.1107/S0021889898005524
    .
  13. doi:10.1107/S0021889800007135
    .
  14. doi:10.1107/S0021889801011852
    .
  15. doi:10.1107/S002188980200732X
    .
  16. ^ "About the Bilbao Crystallographic Server", Bilbao Crystallographic Server's official wiki entry.

External links

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