In total, the 128 distinct codoped configurations combined with four metals in two oxidation states produces 2,048 transition-metal SACs in up to two spin states. After data filtering, our final codoped SAC dataset consists of over 700 catalysts (see Computational Details). From this dataset, we identify strategies to engineer dopant configuration types and metal identities to tune catalyst energetics and discover optimal catalysts that can simultaneously activate methane and release methanol.