Dataset for: Size-dependent energy capture and wave-driven evolution of a prismatic Frank dislocation loop under a nonlinear supratransmission wave in the Pt3Al intermetallic

Molecular-dynamics dataset accompanying the article "Size-dependent energy capture and wave-driven evolution of a prismatic Frank dislocation loop under a nonlinear supratransmission wave in the Pt3Al intermetallic: an atomistic study". The dataset contains the LAMMPS input scripts, per-run outputs and analysis code for the interaction of a supersonic nonlinear-supratransmission (NST) solitary wave with a vacancy {111} Frank dislocation loop in L12-ordered Pt3Al. It covers 20 athermal runs (pristine crystal and loops of radius R = 8, 12, 16 A at source amplitudes A = 0.18-0.50 A) and 4 runs at T = 300 K (pristine and loop R = 16 A at A = 0.30 and 0.50 A). Software: LAMMPS (29 Aug 2024 release), metal units. Interatomic interactions: EAM alloy potential for the Pt-Al system after X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B 69 (2004) 144113 (file AlPt.set). Contents: inputs/ and inputs_300K/ (LAMMPS scripts, batch runners, the potential file), data/detector_series/ (per-run time series of the detector-slab kinetic energy and of the loop-sphere kinetic and potential energy), data/ke_maps/ (kinetic-energy maps KE(z,t)), data/final_dumps/ (final atomic configurations with per-atom centrosymmetry for dislocation analysis), data/loop_construction/ (validation of the Frank-loop construction), data/thermo_logs/ (thermodynamic logs of all runs), analysis_code/ (Python scripts and summary tables), figures/ (Figures 1-6 of the article). File formats and column meanings are described in README.md inside the archive. Full trajectory dumps and binary restart files are available from the corresponding author upon reasonable request.