Bob, you should have access to the full ICSD database on http://icsd.ill.fr/icsd/index.php For example, you can search for 3-element compounds with hexagonal symmetry and anistropic Bij with: http://icsd.ill.fr/icsd/index.php?action=Search&elementc=3&system=HE&remarks=AHT+Bij
Select some of the results (left hand check boxes) and click the CIF button to export the CIFs. Or else click on the individual formulae to bring up the Jmol window. Alan. On Mon, Jun 9, 2008 at 5:46 PM, Bob Hanson <[EMAIL PROTECTED]> wrote: > I definitely need some of these files for testing, preferably with some > output image to use to verify. hexagonal lattice would be good. > > > Alan Hewat wrote: > >> Oops! For B_i_j and Beta_i_j CIF files below read B_ij and Beta_ij. Alan. >> >> Alan Hewat said: >> >>> >>> I have finally sorted out ICSD to search for papers reporting Uij, Bij, >>> or >>> Betaij and to output these as CIF's. (Although Beta_i_j is not officially >>> defined as a CIF field, there are hundreds of older papers that use it, >>> and also B_i_j). For example the following will find 3-element >>> structures reporting Bij: >>> >>> http://icsd.ill.fr/icsd/index.php?action=Search&elementc=3&remarks=AHT+Bij >>> Clicking on the resulting formulae should bring up the Jmol window with >>> default anisotropic ellipsoids. (The CIF file can be checked as usual >>> from >>> the Jmol menu). >>> >>> The problem is that while it works for Uij with Jmol 11.5.37 when I >>> updated to 11.5.40 to try to get it to display Bij, the Jmol window never >>> finished loading. Even when I backtracked to 11.5.37 on the server, the >>> client still tried to use 11.5.40 until I opened the Java control panel >>> and cleared the Java cache. (I had also updated to the latest JRE v6 >>> update6 which didn't help). >>> >>> So, is there a problem with 11.5.40 or is it just my XP Java >>> installation? >>> I guess Beta_i_j CIF files are not recognised even in 11.5.40, but as I >>> said, ICSD now finds hundreds of them :-) I would rather report the >>> original data than to convert them to Uij. >>> >>> Alan. ______________________________________________ Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE <[EMAIL PROTECTED]> +33.476.98.41.68 http://www.NeutronOptics.com/hewat ______________________________________________ ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
