Name: Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_interstitial Extended ID: Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_interstitial__Tyagi-Pols-Brocks-Tao__DS_11usai5qggq2_0 Description: VASP machine-learning-force-field (ML_AB) training set for the CsPbI3 halide perovskite, covering migration of a neutral iodide interstitial. This is one of seven sister datasets from the same publication, each providing a VASP ML_AB training set for a slightly different characteristic of the CsPbI3 perovskite (the cubic-tetragonal phase transition and the migration of iodide vacancies and interstitials in neutral, positively charged, and negatively charged states), all generated to train machine-learned force fields for ion migration. Each configuration carries the total energy, atomic forces, and stress from VASP single-point reference calculations using the PBE functional with Grimme D3 dispersion and Becke-Johnson damping (PBE-D3-BJ), on 2x2x2 cubic supercells (~40 atoms). (Plane-wave cutoff and k-point details are reported only in the paper's Supporting Information.) Authors: Viren Tyagi Mike Pols Geert Brocks Shuxia Tao DOI: None Calculated Property Types: atomic_forces cauchy_stress energy Elements: Cs (19.51%) I (60.98%) Pb (19.51%) Methods: DFT-PBE+D3(BJ) Software: VASP Number of Configurations: 2,008 Number of Atoms: 82,328 Publication Link: https://doi.org/10.1021/acs.jpclett.5c01139 Data Source Link: https://doi.org/10.5281/zenodo.19951919 Other Links: https://arxiv.org/abs/2409.16051