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 > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------- 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
