Currently for each structure, fractional coordinates and space group are given, easily exported as a .cif file. I’ve been using that information paired with the Bilbao Crystallographic Server to assign Wyckoff positions to each atom and identify Raman-active and IR-active irreducible representations. For me, this is handy for Raman and IR spectroscopy interpretation.
Does this application align with materialsproject goals? Is there any hope of integration in the future, maybe having Wyckoff positions listed or a Raman/IR module?
Thanks for bringing this up. We will be discussing this topic in a
team meeting next week and will update after that.
Currently Wyckoff positions are available via pymatgen. We are considering how best to integrate them into the Materials Project website. We would definitely be interested in being able to assign Raman/Hyper Raman/IR active based on Wyckoff positions. That capability would need to go into pymatgen in some form first. Email me at [email protected] and we can discuss what that would look like or suggestions on how best to present Wyckoff positions to the community. We are also actively developing a Raman workflow to calculate Raman spectra from DFT.