DFT data set: Boron Carbide Promotes Iron Boride Reconstruction and Anchors the Resulting Oxyhydroxide during Alkaline Oxygen Evolution

This data set contains the input and output files of all density functional theory (DFT) calculations reported in the article and its Supporting Information: 161 Quantum ESPRESSO 7.5 calculations (PBE, D3(BJ), PBE+U for the Fe oxyhydroxide models, PSlibrary 1.0.0 PAW pseudopotentials) on FeB, B4C(0001), γ-FeOOH(010), an Fe4 oxyhydroxide unit on B4C and the FeB–B4C interface. Each calculation is stored in a folder named by its data set ID, as used in the article. It also contains the data tables behind the DFT figures and tables, and the pseudopotentials used. Start with README.md. INDEX.csv links each figure and table to its calculations, and calculation_list.csv tells which archive contains each calculation.