[RMCProfile-users] [EXTERNAL] xyz to cif

Zhang, Yuanpeng zhangy3 at ornl.gov
Mon Oct 17 14:43:00 BST 2022


I am not sure what you were trying to achieve. Given an xyz file, we don’t have a box defined and therefore any defined lattice would be sort of arbitrary. Then having those bounding issues seem natural to me. If you want to create disordered system, I cannot see the reason why we have to start with an xyz file.



Dr. Yuanpeng Zhang

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Email: zhangy3 at ornl.gov
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From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> on behalf of Sumit Khadka via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk>
Sent: Friday, October 14, 2022 5:36:23 PM
To: rmcprofile-users at rmcprofile.org <rmcprofile-users at rmcprofile.org>
Cc: Sumit Khadka <sumitkhadka08 at gmail.com>
Subject: [EXTERNAL] [RMCProfile-users] xyz to cif


This question has been asked several times but none of the solutions worked
best for me. When converting xyz to cif there are always issues on boundary
and unphysical bounding box. RMCProfile seems to have an effective way of
creating cif files for disordered systems. Please see the attachment.
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