Poll
Question:
How to get the cif files of the XRD?
Option 1: Hi dear Prof. Dubbeldam
votes: 1
Option 2: would you please guide me on how can I convert the XRD test to CIF file
votes: 0
Hi dear Prof. Dubbeldam
would you please guide me on how can I convert the XRD test to CIF file
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.