Molecular dynamics of halide perovskite alloys FAPbBr3, FAPb(I0.875Br0.125)3, (FA0.875MA0.125)PbI3, (FAPbI3)0.875(CsPbBr3)0.125, and MAPbI3

This dataset (DOI: 10.5281/zenodo.14988064) contains data from molecular dynamics simulations of halide perovskites with a subset of the following compositions:

FAPbBr3 alias FAPB

FAPb(I0.875Br0.125)3 alias FAPI-FAPB

(FA0.875MA0.125)PbI3 alias FAPI-MAPI

(FAPbI3)0.875(CsPbBr3)0.125 alias FAPI-CsPB, is like compound 1) replacing MA→ Cs.

MAPbI3 alias MAPI

The details of the simulations are given in the article J. Mater. Chem. A 10, 9592-9603 (2022) doi: 10.1039/D1TA10860C . A dataset for the other compounds there explained is https://doi.org/10.5281/zenodo.8006481