# This folder contains DFT optimised structures for Prussian Blue and scripts to calculate the adsorption energies found in the Section "Prussian Blue Calculations" in the supplementary information
# The DFT optimised structures are separated into three databases, depending on the unit cell they are calculated in, and named Prussian_Blue_Xbulk_Ydef_cell.db, with X refereing to the number of bulk units and Y refering to the number of defect units in the computational unit cell. 
# There is one python script for each database, named get_energies_Xbulk_Ydef.py. These scripts print the energies relevant for Table S#, S4, S5 and S6 and the script with X=1,Y=1 also produces Figure S15. 
