Supplementary Data: "Challenges In Automated High-Throughput Ab Initio Thermodynamics Of Magnetic High-Entropy Alloys"

These supplementary data contain input and output files of EMTO density-functional theory (DFT) calculations and IPython/Jupyter notebooks that were used in analyzing the data for the paper "Challenges in automated high-throughput ab initio thermodynamics of magnetic high-entropy alloys". The data are organized as follows: <em>alloy_discovery</em> folder contains the analysis notebooks and the processed EMTO DFT output data in a h5 database. An installation of Python and Jupyter notebooks is required to run the notebooks. A recommended way of installing them is the Anaconda Python distribution: https://www.anaconda.com/download/ It is recommended to first run the Requirements notebook, which checks what Python dependencies are needed to be downloaded. DFT output data is stored as an HDF5 database is located in the <em>results</em> subfolder. Figures generated with the notebooks are located in the <em>figures </em>subfolder. <em>output_files </em>folder contains raw output files of EMTO DFT calculations. <em>input_files </em>folder contains raw input files that were used in the EMTO DFT calculations.