Dynasor: Mode projection tutorial data, BaTiO3 MD run

A 1 ns molecular dynamics trajectory of cubic BaTiO3 (Pm-3m, 4x4x4 supercell, 320 atoms) at500 K, generated with GPUMD using the charge-aware NEP model qnep-mode1-BaTiO-R2SCAN fromZenodo record 18335947 (https://doi.org/10.5281/zenodo.18335947). The system was equilibrated for 50 ps in the NVT ensemble with a Langevin thermostat at 500 Kand then propagated for 1 ns in the NVE ensemble, with a time step of 1 fs. Positions andvelocities were written every 5 fs, giving 200 000 snapshots. The cell is fixed and cubic witha lattice parameter of 4.0 A. The trajectory is intended for the mode projection dynamics tutorial of dynasor(https://dynasor.materialsmodeling.org), where it is projected onto selected phonon modes toobtain mode coordinates, mode momenta, their autocorrelation functions and power spectra.Velocities are included in the dump, which is what makes the mode momenta accessible. Files: dump.xyz extended XYZ trajectory, 200 000 frames with positions and velocities (4.6 GB) model.xyz the 4x4x4 supercell used to start the simulation, in GPUMD format run.in the GPUMD input file nep.txt the qNEP potential used thermo.out thermodynamic output, one line per 100 steps log_gpumd GPUMD standard output Note that the atom ordering in model.xyz matches that of dump.xyz, and mode projection requiresthe reference supercell to use the same ordering. ## Keywords molecular dynamics, phonons, mode projection, perovskite, barium titanate, BaTiO3, GPUMD,machine-learned interatomic potential, neuroevolution potential, dynasor ## Related identifiers is supplement to https://doi.org/10.1016/j.cpc.2025.109759 (dynasor 2 paper)is derived from https://doi.org/10.5281/zenodo.18335947 (qNEP model)