Elastic Data for Binary Element Structures (FM Initialization) Using Quantum ESPRESSO

This dataset presents Elastic calculations for binary element structures (FCC_B1, BCC_B2, Diamond (DIA), and L12) using Quantum ESPRESSO v6.8 and Thermo_pw 1.6.0. The calculations were performed with the PBE exchange-correlation functional, Gaussian smearing (0.02 Ry), and spin polarization enabled. Default settings were used for other parameters optimized for EOS calculations. The initial magnetic configuration was set to ferromagnetic. Data for antiferromagnetic and antiferrimagnetic configurations will be uploaded separately. Pseudopotentials were primarily selected from PSLibrary, with ONCV used for halogens. In cases where EOS calculations failed or produced unreliable results, alternative pseudopotentials from SSSP and THEOS were considered. Details are provided in PSlibrary_ONCV_GBRV_mix_PBE_v2.json. Combinations that EOS was unable to calculate are computed using factors such as the atomic radii of the elements. The FCC_B1, BCC_B2, and L12 structures were specifically prepared to support the development of MEAM potentials for use in LAMMPS. Since the calculated energies may differ from experimental values, it is recommended to use the energy differences from 1element_data_PBE.zip to construct MEAM potential files. If MEAM energies are directly fitted to this dataset, parameters such as Ec and α may not require further adjustment. Due to upload limitations on Zenodo, the full set of binary combinations could not be uploaded as a single record. Therefore, the dataset has been split into two parts: Transition metals combined with all elementsNon-transition metals combined with all elementsThis dataset is intended to support materials modeling, Elastic benchmarking, and MEAM potential development.