# portlandite.tar.gz contains Minimisation and vibrational calculations for Portlandite
Root directory contains initial minimisation for pure system
- raman
Contains raman calculation on minimised structure using vasp_raman.py
- O18
Contains calculations replacing oxygen-16 with oxygen-18.
- 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