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"Does anyone have a good idea or tool with which to do this? " Ummm...6 different metal shells at once! https://www.amazon.ca/Generic-Pack-Sided-Dice-Board/dp/B09DWPN58S/ 10-sided

happy Friday, folks! cheers, -R.

On 2024-07-12 11:10 a.m., matthew marcus wrote:

A colleague want to fit EXAFS on a NiAl2O4-based material (I don't have the details). As shown in the attached CIF, Ni (the central atom) is distributed 60-40 between the 1 and 2 sites, and Al 20-80. I imagine that to model this, I'll need

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A colleague want to fit EXAFS on a NiAl2O4-based material (I don't have 
the details).  As shown in the attached CIF, Ni (the central atom) is 
distributed 60-40 between the 1 and 2 sites, and Al 20-80.  I imagine 
that to model this, I'll need to somehow generate feff.inp files, one 
centered around Ni1 and one Ni2, each with neighboring atoms randomly 
chosen according to the site occupancies.  Does anyone have a good idea 
or tool with which to do this?  I'd rather not have to write a program 
to do that, but will if it's necessary.
	mam