Ellipticity of thermal ellipsoids?
cgraph at cgraph.demon.co.uk
Wed Feb 26 09:04:36 EST 1997
You might take a look at our PC program Crystallographica (http://www.demon.co.uk/oxcryo/cgraph.html),
which includes a Pascal interpreter for jobs such as this. It will read a Shelxl file directly, and
one of the example scripts calculates the eigenvalues and vectors of the displacement ellipsoids.
(Incidently, this calculation is not quite a simple as you imply, since the components of the atomic
displacement tensor will be referred to non-orthogonal axes.)
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