Dataset supporting the paper "An electrically controlled single-molecule spin switch. Nature Communications 16, 8242 (2025)", https://doi.org/10.1038/s41467-025-63574-0

Dataset corresponding to theoretical calculations in the paper "An electrically controlled single-molecule spin switch. Nature Communications 16, 8242 (2025)", https://doi.org/10.1038/s41467-025-63574-0 Please cite as: Wantong Huang, Kwan Ho Au-Yeung, Paul Greule, Máté Stark, Christoph Sürgers, Wolfgang Wernsdorfer, Roberto Robles, Nicolas Lorente, and Philip Willke. Dataset supporting the paper "An electrically controlled single-molecule spin switch. Nature Communications 16, 8242 (2025)", 2025. DOI: 10.5281/zenodo.17258443 List of files: Several folders corresponding to the figures of the paper. They contain:CONTCAR files: relaxed structures in VASP format. They can be visualized with different programs, for example VESTA (https://jp-minerals.org/vesta/en/).