It's as the title of the question states. To be specific, I'm wondering if there are any free online repositories where I can download (.csv or .txt. or .xsl) files for x-ray diffraction (XRD) data.

  • $\begingroup$ +1 but I had to change the title to match your question's body. You've probably seen this: mattermodeling.stackexchange.com/q/1/5. Also I think FTIR/UV-vis/etc. data is very different from XRD and warrants a separate question of its own. As for FTIR data, you simply want the energy transitions in a .txt file? $\endgroup$ Mar 17 '21 at 19:22
  • $\begingroup$ Yeah, I'm looking for a site or database (if such a thing exists) where I could get data or .txt files of (absorbance/transmittance vs. wavenumber) for different solutions or materials. $\endgroup$
    – jboy
    Mar 17 '21 at 19:44
  • 1
    $\begingroup$ How about HITRAN? $\endgroup$ Mar 17 '21 at 19:56
  • $\begingroup$ @NikeDattani Oh swell, thanks! $\endgroup$
    – jboy
    Mar 17 '21 at 22:04
  • $\begingroup$ I think it has nothing to do with XRD though, which is why I suggested a separate question about spectroscopic databases. $\endgroup$ Mar 17 '21 at 22:12

The Crystallography Open Database is a good database of experimental crystal structures, take a look at their .hkl files which contain structure factors.

The Materials Project, a computational database, also calculations X-ray diffraction patterns and absorption patterns (disclosure, I'm on the Materials Project staff).

You can also generate your own once you have a crystal structure, many tools exist to generate a diffraction pattern, for example pymatgen using the XRDCalculator, though these will need to be artificially broadened if you want something that looks like an experimental pattern.


For x-ray diffraction and Raman spectroscopy data of minerals, you may try https://rruff.info/

According to their site, "The RRUFF™ Project is creating a complete set of high quality spectral data from well characterized minerals and is developing the technology to share this information with the world. Our collected data provides a standard for mineralogists, geoscientists, gemologists and the general public for the identification of minerals both on earth and for planetary exploration."


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