"Does anyone have a good idea or tool with which to do this? " Ummm...6 different metal shells at once! https://urldefense.us/v3/__https://www.amazon.ca/Generic-Pack-Sided-Dice-Boa... 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd 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