N-doped MXenes from high-throughput density functional theory calculations

The dataset is intended to include electronic properties, mechanical properties, thermodynamic properties, and tribological performance of MXenes materials obtained through DFT calculations. The data were acquired via calculations performed on the Solid Interface Friction Performance High-Throughput First-Principles Computing Platform (LICP-TPHTC-Platform) developed by the Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences. The computational methodology is detailed in the paper <em>High Throughput Computing Method Based on the First-Principles for the Solid Interface Tribological Properties</em> (DOI: 10.16078/j.tribology.2021149). Among them, the CSV file 'data-doped' contains data after doping, the CSV file 'data-undoped' contains data before doping, the 'structure' folder contains VASP calculation input files (POSCAR, POTCAR, INCAR, KPOINTS), and the 'TDOS' folder contains the total density of states data for both pristine and doped materials. These data can provide information for predicting tribological performance.</p>