Dataset of friction potential energy surface of typical 2D lubricating materials

Based on the FirstPrinciples for the Solid Interface Tribological Properties" (doi:10.16078/j. tribology. 2021149). The folders are named with friction pairs and contain input files for VASP calculations (POSCAR, POTCAR, INCAR, KPOINTS) and friction potential energy surfaces calculated by LICP-FPHTC-Platform, CHG_ Energy_ DengjuXXX.vasp and CHG_ Energy_ FzXXX.vasp, In which DengjuXXX represents the potential energy surface under constant distance, XXX represents the interface spacing (in angstroms), FzXXX represents the potential energy surface under constant load, XXX represents the load (in eV/A, negative sign represents the compressive load).

These two kinds of files can be visualized directly in VESTA, where the unit of energy displayed is eV. These potential energy surface can be directly used to calculate the friction force of these systems, thereby analyzing the friction performance of typical 2D lubricating materials.