Name: HEA25_high_entropy_transition-metal_alloys Extended ID: HEA25_high_entropy_transition-metal_alloys__Lopanitsyna-Fraux-Springer-De-Ceriotti__DS_hvx1spm3gmia_0 Description: Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforementioned potential, with a focus on 25 d-block transition metals, excluding Tc, Cd, Re, Os and Hg. Each configuration includes a "class" field, indicating the crystal class of the structure. The class represents the following: 1: perfect crystals; 3-8 elements per structure, 2: shuffled positions (standard deviation 0.2\AA ); 3-8 elements per structure, 3: shuffled positions (standard deviation 0.5\AA ); 3-8 elements per structure, 4: shuffled positions (standard deviation 0.2\AA ); 3-25 elements per structure. Configuration sets include divisions into fcc and bcc crystals, further split by class as described above. Authors: Nataliya Lopanitsyna Guillaume Fraux Maximilian A. Springer Sandip De Michele Ceriotti DOI: 10.60732/7766f043 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ag (4.11%) Au (4.01%) Co (4.08%) Cr (4.08%) Cu (4.02%) Fe (3.98%) Hf (3.95%) Ir (4.05%) Lu (3.77%) Mn (4.05%) Mo (4.0%) Nb (4.01%) Ni (4.12%) Pd (4.07%) Pt (3.98%) Rh (4.05%) Ru (4.05%) Sc (3.84%) Ta (3.99%) Ti (3.91%) V (4.01%) W (3.92%) Y (3.98%) Zn (4.0%) Zr (3.96%) Methods: DFT-PBEsol Software: VASP Number of Configurations: 25,625 Number of Atoms: 1,063,584 Publication Link: https://doi.org/10.1103/PhysRevMaterials.7.045802 Data Source Link: https://doi.org/10.24435/materialscloud:73-yn Other Links: http://doi.org/10.48550/arXiv.2212.13254