This archive contains the following three folds.

1. Crystals. Atomic coordinate files of optimized crystalline structures of PbI2 solvate complexes with DMSO, DMF, p-phenylenediamine, and other ligands.

2. Molecules. Atomic coordinate files of optimized isolated structures of SnI2/PbI2 binding with DMSO, DMF, p-phenylenediamine, and other ligands.

3. Trajectories. Initial and final configurations of the AIMD trajectories of p-phenylenediamine interacting with SnI2∙3DMSO, PbI2∙DMSO, PbI2∙2DMSO.