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:

• alloy_discovery 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 results subfolder.
  • Figures generated with the notebooks are located in the output_figures subfolder.
• output_files folder contains raw output files of EMTO DFT calculations.
• input_files folder contains raw input files that were used in the EMTO DFT calculations.