Thanks for your help. I eventually did stumble across the http://cst-www.nrl.navy.mil/lattice/struk/c5.html site, it is a good one.
jcconesa at icp.csic.es wrote: >On 9 May 2006 at 8:20, Luke Thulin wrote: > > > >>Hello, >> >>I'd like to model the band structure of anatase titania, but I'm having >>more difficulty than I expected just finding the coordinates for the >>atoms in the unit cell. So far I've only been able to find out that it >>has some type of tetragonal or body centered tetragonal structure with a >>= 3.785A and c=9.514A. Can anyone help me fill in the rest of what I >>need to enter the structure into QE so I can get a good visual of it in >>XCrysDen? Or for future reference, does anyone know of any resources, >>online or otherwise, of the crystal structures of some common compounds >>such as this? >> >> >> >There are a number of crystallography databases where you can search >structures >online. A great one is ICSD, but only a small fraction of the structures is >available to >nonsuscribed institutions; even in that case, a good set of the most >fundamental ones >can be retrieved freely there through the access at >http://icsdweb.fiz-karlsruhe.de/index.php >Other interesting structure servers are: > >http://rruff.geo.arizona.edu/AMS/amcsd.php >http://cst-www.nrl.navy.mil/lattice/ > >but surely there are more. Perhaps if yopu look with google for "crystal >structure >database" you would find some of them. Of course, knowing how to handle a >crystal >description (with space group, taking into account settings, etc.) is quite >impoertant to >know what to do with the structure descriptions. For such structure handling, >and also >visualization and symmetry operations, a good program is PowderCell for >Windows >(now at version 2.4; free to download), see: >http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html >Good luck, > >Jose C. Conesa >Instituto de Catalisis y Petroleoquimica, CSIC >Campus de Cantoblanco >28049 Madrid - Spain >Phone Nr. 34-91-5854766 >Fax Nr. 34-91-5854760 > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060509/b4db5dca/attachment.htm
