Data for reproducing DFT simulations in the manuscript "Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions".

The data contain the optimized atomic positions of the following systems in the VASP POSTCAR/CONTCAR format.

fcc_reference: 5 SQS models x 9 volumes in FCC, without H fcc_all_octa: 5 SQS models x 16 volumes in FCC, with H occupying all octahedral sites fcc_halfA_tetra: 5 SQS models × 10 volumes in FCC, with H occupying half of all tetrahedral sites fcc_halfB_tetra: 5 SQS models × 11 volumes in FCC, with H occupying half of all tetrahedral sites hcp_reference: 5 SQS models x 9 volumes in HCP, without H hcp_all_octa: 5 SQS models x 16 volumes in HCP, with H occupying all octahedral sites