Electric field gradients for MAPbI3

Datasets containing electric field gradients of MAPbI3 for various system sizes and temperatures. Three subsets are provided:–150 configurations of a 4x4x4 supercell (4x4x4)–1,200 configurations of a 2x2x2 supercell (2x2x2)–30 configurations of a 4x4x4 supercell (validation) Within each subset, the first third is for 225K, the second third is for 275K, and the final third is for 325K. VASP POSCAR and OUTCAR files are provided alongside an extended xyz file. See preprint for more details:https://doi.org/10.48550/arXiv.2507.19435