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iRASPA => General => Topic started by: Mohammad Ahmadi on April 15, 2022, 03:20:34 PM

Title: CIF file
Post by: Mohammad Ahmadi 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

Title: Re: CIF file
Post by: David Dubbeldam 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.