Dataset supporting the paper "Thermally-induced nickelocene fragmentation and one-dimensional chain assembly on Au(111). Communications Chemistry 8, 117 (2025)"

Dataset corresponding to theoretical calculations in the paper "Thermally-induced nickelocene fragmentation and one-dimensional chain assembly on Au(111)". Communications Chemistry 8, 117 (2025)", https://doi.org/10.1038/s42004-025-01511-4 Please cite as: Divya Jyoti, Alex Fétida, Laurent Limot, Roberto Robles, Nicolás Lorente, and Deung-Jang Choi. Dataset supporting the paper "Thermally-induced nickelocene fragmentation and one-dimensional chain assembly on Au(111). Communications Chemistry 8, 117 (2025)", 2025. DOI: 10.5281/zenodo.15083686 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/). .agr files: grace files (https://plasma-gate.weizmann.ac.il/Grace/).