# This folder contains DFT optimised structures for CoOOH and scripts to calculate the results given in the main paper and supplementary information.
# The DFT optimised structures are separated into three databases named CoOOH_XXXXsurface.db, with XXXX refereing to the surface termination.  
# There are two python scripts for each database. plot_pourbaix_XXXX.py plots the pourbaix diagram and energy_diagram_XXXX.py plots the energy diagram for the XXX surface. The results generated with these scripts are shown in Figure S11-S13 and Table S1 and S2 in the supplementary information.  
# The energy diagram for the 01-12 surface is plotted at 3 different potentials in Figure S12 b-d. The potential can be changed by changing U1 in the script energy_diagram_01-12.py 
