[Ifeffit] Structures with multiple crystallographic sites

Matt Newville newville at cars.uchicago.edu
Thu Apr 19 18:03:46 CDT 2007

On 4/19/07, Vadim G Palshin <vpalshi at lsu.edu> wrote:
> Hello, everyone! I am trying to fit various metallic Co spectra
> (nanoparticles) and one of the structural models, the epsilon-Co phase, has
> two unique crystallographic sites for Co. How does one tackle fitting a
> dataset with multiple crystallographic sites? Thanks!

Do a Feff calculation with each unique Co site as the absorbing atom,
then use paths from each calculation, weighted by the fractional site



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