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CIF file

Started by Mohammad Ahmadi, April 15, 2022, 03:20:34 PM

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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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Total Members Voted: 1

Mohammad Ahmadi

Hi dear Prof. Dubbeldam
would you please guide me on how can I convert the XRD test to CIF file

David Dubbeldam

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.