Gaussian cube of Kohn–Sham orbitals at Γ (signed ψ, bohr^-3/2), one dataset per state: HOMO-1, HOMO, LUMO, LUMO+1. Members of a degenerate level are one valid basis of it.
Fe3O4 (oxide benchmark)
Fe3O4 magnetite (mp-19306) for mCGCNN vs CHGNet oxide moment benchmark
Created by route
Orbitals at Γ