Replication Data for: Iron-Water Interface at Different Electrochemical Conditions

This dataset contains all input files and selected key output files associated with the first-principles density functional theory (DFT) calculations conducted for the manuscript entitled "Iron–Water Interface at Different Electrochemical Conditions", authored by Adenilson Felipe Sousa-Silva, Dídac-Armand Fenoll, Mariona Sodupe, Luis Rodríguez-Santiago, and Xavier Solans-Monfort. At the time of dataset creation, the article is under peer review. The DFT calculations were performed using the Vienna Ab initio Simulation Package (VASP) [https://www.vasp.at/]. All files are provided in plain text format and can be opened with any standard text editor. The simulations and data generation were carried out on a Linux-based operating system.