EOS Data for Binary Element Structures (FiM Initialization) Using Quantum ESPRESSO

This dataset presents Equation of States (EOS) calculations for binary element structures (FCC_B1, BCC_B2, Diamond (DIA), and L12) using Quantum ESPRESSO v6.8. 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 a ferrimagnetic arrangement for initialization purposes only; final magnetic states were not constrained and may differ depending on the element and structure. 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. Some structures failed to converge or yielded poor EOS results. These are included in the dataset for transparency. While adjusting calculation parameters may improve results, such investigations were beyond the scope of this work. 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 elements Non-transition metals combined with all elements This dataset is intended to support materials modeling, EOS benchmarking, and MEAM potential development. Note on file naming: The term anti-ferri used in some filenames is a legacy naming error. The actual magnetic initialization applied in these calculations corresponds to a ferrimagnetic configuration. Please interpret anti-ferri as ferri throughout this dataset.