[RMCProfile-users] Folding of unit cell

Von Dreele, Robert B. vondreele at anl.gov
Thu Feb 9 13:49:46 GMT 2023


Dear Sumit,
You can do this in GSAS-II. Look at the RMCProfile tutorials – this is a final step in the analysis to transform the large box model back to the original parent cell.
Best,
Bob

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From: Sumit Khadka via rmcprofile-users<mailto:rmcprofile-users at shadow.nd.rl.ac.uk>
Sent: Thursday, February 9, 2023 3:53 AM
To: rmcprofile-users at rmcprofile.org<mailto:rmcprofile-users at rmcprofile.org>
Cc: Sumit Khadka<mailto:sumitkhadka08 at gmail.com>
Subject: [RMCProfile-users] Folding of unit cell

Is there a way to get a  refined configuration folded onto a single unit
cell directly from the .rmc6f files?
eg. Figure 9 on this paper by Zhang:
https://doi.org/10.1107/S1600576720013254

Sincerely,

Sumit Khadka
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