[Ifeffit] How Artemis handle crystal structure data with partial occupancy in vorlanite (cubic CaUO4)

[John J Rehr]

Just a comment: typically the A and B atoms cluster with a given NN
distribution function to help set the
structure. In our experience the results from FEFF are often not very
sensitive to the distribution but you
can try a couple of sample distributions to check this.\

John



On Tue, Apr 28, 2020 at 9:29 AM Matt Newville <newville at cars.uchicago.edu>
wrote:

> Hi Dien,
>
> Yes, basically Artemis / Atoms cannot handle partial occupancy for
> crystallographic sites because partial occupancy is not readily translated
> to a cluster of atoms.  So, what you have to do is start with a CIF without
> fractional occupancy, say that has only Ca or only U in that site, and
> generate a cluster of atoms from it.  Then, you can (and here, have to)
> edit that cluster of atoms to replace some of the Ca/U with U/Ca.  Which
> ones, and how many, is up to you.
>
> --Matt
>
>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20200428/1615d551/attachment.html>