Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B 107, 174309 (2023).

This data set contains - the training sets (VASP files), - the low moment-tensor potentials (MTPs) and high-MTPs, - the effective quasiharmonic (QH) potentials, - the Gibbs energies of vacancy formation, - the free energies, - and the final thermodynamic database (properties) for the four bcc refractory elements: vanadium (V), tantalum (Ta), molybdenum (Mo), and tungsten (W) using the PBE functional.

Detailed parameters are provided in the Methods section of the related publication and its Supplemental Material, including those for direct upsampling, the DFT parameters, the MTPs and the effective QH references.

VASP, 5.3.5

MLIP (Machine-Learning Interatomic Potentials), 2

Phonopy, 2.15

Hiphive, 1.1

LAMMPS, 23 Jun 2022