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How to get the cif files of the XRD?

Hi dear Prof. Dubbeldam
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would you please guide me on how can I convert the XRD test to CIF file
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Author Topic: CIF file  (Read 687 times)

Mohammad Ahmadi

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CIF file
« on: April 15, 2022, 03:20:34 PM »
Hi dear Prof. Dubbeldam
would you please guide me on how can I convert the XRD test to CIF file

David Dubbeldam

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Re: CIF file
« Reply #1 on: April 18, 2022, 07:43:09 PM »
CIF files are published by experimental groups to convert the structural data in a standardized way. The are uploaded to databases like CSD database.
For simulation codes, the atomic information is necessary _input_ for the simulations, because the positions of all the atoms need to be specified.
Programs like 'Openbabel' can convert between many formats.