great ! What's a CIF "Cloop_" about?
Cloop_ _atom_type_symbol _atom_type_oxidation_number Nb0+ 0. Si0+ 0. P0+ 0. Bob Alan Hewat wrote: >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 > > -- 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
