After generating the sixty-three intercalated structures, we performed a preliminary structural optimization. This procedure determined if our compounds possess spin-polarized states, and gave us a starting geometry to work with. During these early optimizations, the TM atoms' electronic states were populated in a ferromagnetic alignment, and their spin was locked for the first 3-5 iterations of the first self-consistent field (SCF) cycle. After this initial spin locking, the system was left unconstrained and allowed to drift toward the magnetic state that minimized its energy.