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
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