I'm working with NiTiHf shape memory alloy and I'm trying to do a Rietveld Refinement, however, I can't import the H phase CIF file to GSAS II, it shows a message: "repeated atom label", and now I don't know how to figure it out. Does someone know how to import? Thank you very much.
Gustavo Henrique de Magalhães Gomes
Olá Isaque,
I think the problem is with your CIF file. There is a problem on the code. If you share, I can maybe take a look.
By the way, I use GSAS/EXPGUI, I preferer rather than GSAS II.
Regards
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w.s.l. Boyer
Look at the CIF file with a text editor, they are designed to be human-readable. Look for two atoms with same name, from what you know of the material, you can probably correct it.
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