I’ve been recently introduced to the work of Sendek et . Al, where they screened lithium-containing compounds from Materials Project using certain criteria. One of these is termed termed as the upper bound potential, which they defined as
Vox = G/xF
where x is the number of sodium atoms, and F the faraday constant.
I’ve ran into problems replicating these results however. The formation energy G I assume is the normalized formation energy per atom - hence for a compound, do I need to multiply this by the total number of atoms present in the formulaic structure?