I have cif file for a single crystal, how can I generate simulated PXRD pattern and I need as .txt file. What free softwares are there? Please suggest me asap.
Dear Banchhanidhi Prusti ,
I am afraid PDF-4+ is not free, in that case you can use VESTA ( http://jp-minerals.org/vesta/en/download.html )
1- Download it, 2- Open your .cif file , 3- go to 'utilities' 4- click 'powder diffraction pattern' 5- click ' calculate ' (now you can see generated pattern) 6- click 'file' 7- export data, you can export data in .xy and easily change it to .txt.
indeed mercury of the CCDC is for free
https://www.ccdc.cam.ac.uk/support-and-resources/downloads/
will give you the latest version
It is made for crystal structures of organic molecules
A powder diffraction file can be generated with one click and the result can be saved in multiple formats
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