R30 o rotated modification of the delafossite unit cell, to contain three octahedrally bound cations sites in a perfectly alternating manner. This modification also requires that the bulk cells be six layers, two lithium channels and four metal oxide layers, in the vertical direction, to maintain inversion symmetry critical to surface slab modeling, which is doubled compared to the delafossite unit cell. Owing to the relatively large cell size, all bulk calculations are found to be converged with respect to energy and force using a 6×6×3