Data for "Strong Impact of Halide Ordering on Structural Phase Transitions in Mixed Perovskites"

This record contains data supporting the paper "Strong Impact of Halide Ordering on Structural Phase Transitions in Mixed Perovskites". nep.txt – neuroevolution potential (NEP) model in a format that is compatible with, e.g., GPUMD or calorine MACE_stagetwo_compiled.model – MACE model in a format that is compatible with, e.g., LAMMPS *.json – all data needed to recreate the figures included in the paper recreate-figures.py – a python script that reads the data and reacreates the figures in the paper support.py – contains python functions used to plot the figurs