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A structure map for AB 2  type monolayers of 3844 compounds is constructed by high-throughput DFT calculations with the symmetry-unconstrained geometry optimizations starting from ferromagnetic 1T, 1H and planar structures as initial states.

A structure map for AB2 type 2D materials using high-throughput DFT calculations

A structure map for AB₂ type 2D materials using high-throughput DFT calculations