Ellipticity of thermal ellipsoids?

Sean Parkin sp at oedipus.llnl.gov
Wed Feb 26 12:20:28 EST 1997


Kurt Thorn wrote:
 
In the *.lst file, SHELXL spits out a table consisting of just what
you want under the heading 

'Principal mean square atomic displacements U'

You may need to change MORE 0 to MORE 1 (or 2 or 3 etc.) to get it 
to write this table.  It also tells you whether any are non-positive-
definite, and advises when to split an atom into two components.  It
even guesses what to coordinates of the two pieces should be.

hope this helps,  Sean

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