We screened the C2DB database for highly stable monolayers (thermodynamically and dynamically stable) and reoptimized the monolayers using DFT as implemented in the VASP version 5.4.4 code within the r 2 SCAN meta-GGA exchange-correlation potential. All of our optimisation calculations are spin-polarized, with a plane-wave basis set cutoff of 520 eV, the energy tolerance of 10 -6 eV, and the force tolerance of 10 -2 eV/ Å. We searched for bilayers where the lattice mismatch is less than 1% for the creation of both the non-frustrated (zero strain) and the frustrated bilayers. In frustrated bilayers, one layer is strained by +5% while the other by -5%. We apply the following procedure to find pairs of frustrated and non-frustrated bilayers: we retrieve all pairs of 2D materials from the C2DB database that can form commensurate supercells with a lattice mismatch < 1% for the unstrained layers, as well as the same layers with strains of +5% and -5%. The maximum size of the supercell for each layer in the bilayer is 5 × 5 to limit the computational complexity.