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VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. VESTA runs on Windows, Mac OS X, and Linux. It is contributed free of charge for non-commercial users.
AVOGADRO is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture. Easy to install and all source code is available under the GNU GPL. Cross-Platform: Linux, and Mac OS X.
XCrysden is a crystalline and molecular structure visualization program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It runs on GNU/Linux, MAC OSX (requires X11) and Windows (requires CYGWIN).
A general reference on DFT: “A primer in Density Functional Theory” Fiolhais, Carlos; Nogueira, Fernando; Marques, Miguel A. L. (Eds.) 2003, XIII,256p., Hardcover, Springer (ISBN: 3-540-03083-2)
NIC Series site where you can find relevant papers:
Bilbao server for Crystallography contains symmetry information and k-vector notations for all the 230 space groups
Mineralogy Database gives us detailed explanations with pictures of many crystals.
Useful URL list: http://chemistry.about.com/od/crystallography/
ICSD (Inorganic Crystal Structure Database) for WWW The free part of the excellent database is small (3,325 out of 76,480 in 2004), still it may be useful.
About CIF (Crystallographic Information File)
SINCRYS (Information Server for Crystallography)
The mincryst crystallographic database, with 6000 minerals
The phonon dispersion curves of metals are collected in Landolt-Boernstein Tables, volume 13, subvolume a, by P.H. Dederichs, H. Schober, D.J.Sellmyer (1981)
Book of Bilz and Kress edited by Springer Verlag See http://wolf.ifj.edu.pl/phonondb
The following URL might help, when you would like to check the periodic table of the elements via internet: http://www.webelements.com/webelements/index.html
The Electronic Periodic Table of the Elements The source (epte.tar.gz, 9MB) is available, under GPL.
Atomic Reference Data for electronic structure calculations by Svetlana Kotochigova, Zachary Levine, Eric Shirley, Mark Stiles and Charles Clarck. The table of “Atomic total energies and eigenvalues” for the ground electronic configuration are available here.
Web site about ab initio calculations of material properties http://www.geocities.co.jp/Technopolis/4765
The Fermi Surface Database: Images available in the Periodic Table T.-S. Choy, J. Naset, J. Chen, S. Hershfield, and C. Stanton. A database of fermi surface in virtual reality modeling language (vrml). Bulletin of The American Physical Society, 45(1):L36 42, 2000.