See Supporting Information for more details. It was determined that 750 eV as an energy cutoff DFT calculations were also performed using the projector augmented wave (PAW) method as implemented in the Vienna Ab Initio Simulation Package (VASP) within the Perdew-Burke-Enzerhof (PBE) Generalized Gradient Approximation (GGA) formulation of the exchangecorrelation functional . A cut-off for the plane waves of 520 eV was used and a uniform k-point density of approximately 1,000/atom was employed. We note that the computational and convergence parameters were chosen in compliance with the settings used in the Materials Project (MP) to enable direct comparisons with the large set of available MP data.