# calcite.tar.gz contains Minimisation and vibrational calculations for Calcite

Root directory contains initial minimisation for pure system

- raman

Contains raman calculation on minimised structure using vasp_raman.py

- o18  

Contains folders for sequentially replacing oxygen-16 with oxygen-18.

   - <*> 
   
     Each of these contains a fresh minimsation to ensure that the order of oxygen isotopes is correct, though configurations are identical.
  
      - raman

      Contains raman calculation for the isotopic substiution


Frequency data used to generate plots in paper is in files: <>/raman/vasp_raman.dat

- raman_dat

Inputs and outputs for fitting the frequency data with Gaussians