# 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