Dynasor: Mode projection tutorial data, BaTiO3 MD run doi-10-5281-zenodo-21914320-0 https://doi.org/10.5281/zenodo.21914320 Swedish National Data Service Svensk nationell datatjänst Landing page Dynasor: Mode projection tutorial data, BaTiO3 MD run doi-10-5281-zenodo-21914320-0 https://doi.org/10.5281/zenodo.21914320 Fransson, Erik Berger, Esmée Erhart, Paul Swedish National Data Service Svensk nationell datatjänst Landing page 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) Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess