Structure			       Energy (eV)	Corresponding CIF file 
nCNx/Ni(sa):			-482.4497		ni1-c3n4.cif 
nCNx/Ni(sa)/RCOOH:		-584.9471		rcooh-ni1-c3n4.cif 
nCNx/Ni(sa)/RCOO-/H+:		-584.2878		nCNx-Nisa-RCOO.cif 
nCNx/Ni(sa)/RCOO-/H+/R'Br:	-605.9227		nCNx-Ni_sa-RCOO-H-CH3Br.cif	
nCNx/Ni(sa)/RCOOR'/H+/Br-:	-605.2420		nCNx-Ni_sa-RCOOCH3-H-Br.cif 
nCNx/Ni(sa)/H+/Br-:		-487.8694		nCNx-Ni_sa-HBr.cif	
