MXene_defects_data.zip

The files support the work "Defect-Driven Degradation of MXenes in Aqueous Environments and Mitigation Strategies: Insights from First-Principles".ZIP filecontains the following folders:1. /AIMD/Example_of_thermodynamic_integration_Vc/Subfolders are named by the collective-variable value Vc (e.g., 1.4, 1.5, …, 2.7).Each subfolder contains core VASP artifacts:POSCAR, OUTCAR, XDATCAR, vasprun.xml, REPORTAdditional inputs/utilities:ICONST (constraints for Blue-Moon sampling)fgradBM.sh (force-gradient helper script)POSCARs_for_AIMD/Initial structures (POSCAR) used in AIMD runs for the following cases:K, Li, Mg, Na, Nc, Oc, Pristine, Vti, Vti+2H<br>2. /Data_analytics/Correlations.csv — correlation data used to analyze relationships among work function, vibrational frequencies, and barrier energies.<br>3. /INCARs/Templates for common calculation types:INCAR_AIMD_blue_moon — Blue-Moon/thermodynamic-integration settingsINCAR_AIMD_equilibration — NVT equilibration settingsINCAR_optimization — geometry optimizationINCAR_AIMD_slow_growth — slow-growth AIMD along a reaction coordinate<br>4. /MAX-phases_phase_diagrams_defects/competing_phases/ — structures of competing phases used in phase-stability analysesdefects/ — supercells for various MAX-phase point defectsenergies.csv — formation energies for the above defectsUMA_optimization.py — Python script for UMA-based optimization/screening<br>5./protonation_of_VTi/edge*/vac*/ — directories for distinct protonation states of a Ti vacancy (VTi); each contains:POSCAR, CONTCAR, INCAR, KPOINTS, OUTCARZPE/ (present in some edge*/vac*/ folders) — vibrational calculations for zero-point-energy analysis:POSCAR, CONTCAR, INCAR, KPOINTS, OUTCAR, DYNMATH_in_vacancy_exp.csv — dataset for proton-in-vacancy energetics