Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

<p>Data for reproducing DFT simulations in the manuscript "Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions".</p> The data contain the optimized atomic positions of the following systems in the VASP POSCAR/CONTCAR format. <ul> <li>fcc_reference: 5 SQS models x 9 volumes in FCC, without H</li> <li>fcc_all_octa: 5 SQS models x 16 volumes in FCC, with H occupying all octahedral sites</li> <li>fcc_halfA_tetra: 5 SQS models × 10 volumes in FCC, with H occupying half of all tetrahedral sites</li> <li>fcc_halfB_tetra: 5 SQS models × 11 volumes in FCC, with H occupying half of all tetrahedral sites</li> <li>hcp_reference: 5 SQS models x 9 volumes in HCP, without H</li> <li>hcp_all_octa: 5 SQS models x 16 volumes in HCP, with H occupying all octahedral sites</li> </ul> The data also contain the raw data to reproduce the figures in the manuscript.