Activity1 - HEA Structures and DFT data

This dataset containes a number of high entropy alloy (HEA) structures made by Mn, Fe, Co, Ni, Cu, in different geometrical and compositional combinations. Each structure is in a separate subfolder containing the SIESTA input (with extension .fdf) and output (with extension .out) files. Information of coordinates and cell vectors are contained in the siesta input file, as well as the parameters of the SIESTA calculation. DFT data (one-shot-energy calculations) are in the SIESTA output file.