Data for "Ab initio study of magnetic Cu2Sb compounds related to antiferromagnetic CuMnAs"

Data supporting the publication "Ab initio study of magnetic Cu2Sb compounds related to antiferromagnetic CuMnAs." This dataset provides the relaxed crystal structures and density functional theory (DFT) results for all Cu2Sb-type materials considered in the study, which are structurally related to the antiferromagnet CuMnAs. It contains three JSON files: structures.json — input and output structures (in pymatgen Structure.as_dict() format) from the variable-cell structural optimization of each material, including full lattice parameters and atomic site data. zenodo_raw_data.json — inputs and outputs of standard DFT calculations for each material and each sampled initial magnetic configuration, including lattice parameters, initial and final site-resolved magnetic moments, total energy, convergence status, and Mulliken charges. zenodo_raw_data_U.json — the same set of results from DFT+U calculations. For each material, multiple initial magnetic configurations (ferromagnetic, ferrimagnetic, antiferromagnetic, and nonmagnetic) were calculated to explore the magnetic energy landscape. A detailed README accompanying the dataset documents the full file schema and field definitions.