I completed the fitting but can not extract the 2theta vale and intensity from the fitted data. I also check the datasheet.
Once you are happy with the fit, press Ctrl-P, or select menu Graphics->Plot selected dataset. You'll get a new window with just the data and the fit. There you can select Tools->Export computational data. The .cif created can be imported in origin (ascii-import) and contains two columns 2theta and calculated counts
Hope this helps
Thank u for your help. Can I draw the crystal diagram from that cif file using Diamond or VESTA?Is there any defined value for the Rwp/Rexp ratio in case of doped material?
Not from that cif file as it only contains the fitted curves. There is an option to export the refined crystal structure though: Select Phases, Select the phase you want the structure for and then Go to Edit-Save Object to database. This will append the computed crystal structure to an existing cif file. I don't know if these files can be read by the programs you mentioned, never used them myself.
For the second part see the attached post of Rwp/Rexp in general
https://www.researchgate.net/post/In_Rietveld_refinement_what_is_the_value_of_Rp_and_Rwp_for_an_excellent_fit
Thank u for your kind help. Really it helps a lot. As I am anew learner your answers helped me a lot.
- Badges
- Science topic
- Similar topics
- Phytochemistry
- Extracts