DFT Code: VASP 5.4.1 Pseudopotential: POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Pb_d 06Sep2000 POTCAR: PAW_PBE Br 06Sep2000 Description for data we used in MD calculation: CONTCAR_MPB:Structure of MAPbBr3 we ended with at 100 ps CONTCAR_FPB:Structure of FAPbBr3 we ended with at 100 ps incar.md1: Input file for MD equilibration for 10 ps (these data are discarded) incar.md2: Input file for MD data collection for 100 ps