Predictions using GGA functionals are typically affected by a significant systematic overbinding error for sulfur and oxygen molecules when calculating the formation energies of oxygen and sulfur-containing compounds. Consequently, the calculated formation energies of oxygen and sulfur-containing compounds with GGA appear fictitiously more positive (by a constant value) than their reference experimental formation energies. We use the oxygen corrections as already implemented in Ref. 64. For the sulfur-containing compounds, we fit the experimental formation energies of several binary sulfides as available in the Ref. 49 against their computed formation energies with GGA (Figure ). These corrections were applied systematically to all compounds containing oxygen and sulfur atoms in their formulae.