Molecular dynamics trajectories of CsPbI3, with 2 fs timestep between computed frames, frames are recorded every 200 fs. Under each folder, there are three npz files (each contains 100 ps of trajectory) and one initial configuration LAMMPS data file. The npz files can be read with 'numpy.load'. There are three entries for each npz object, 'positions' for the atomic positions, 'cells' for the lattice dimensions, and 'numbers' for the atomic number of the species.

{"references": ["arXiv preprint arXiv:2304.04714"]}