DFT dataset for high entropy materials

(Under construction)

V2023.04.06:

This DFT dataset contains about 84k structures, including ordered structures with no more than 8 atoms and SQSs with 27, 64, or 125 atoms. See the paper (to be inserted) for more details. 

The csv file contains both the initial unrelaxed and the final relaxed structures, the energies of relaxed structures, and various attributes (atomic magnetic moment and charge, volume, space group number etc.). See the jupyter notebook (to be inserted) for data loading and an overview of the data distribution.