[Data set] Thermodynamic Stability and Hydrogen Bonds in Mixed Halide Perovskites

This repository contains the processed analysis data derived from ab initio molecular dynamics (AIMD) trajectories for the perovskite compounds studied in our manuscript on the thermodynamics and dynamics of mixed-cation/mixed-halide solid solutions. For each compound/composition, the dataset includes TRAVIS-based outputs for: Hydrogen-bond analysis: hydrogen-bond statistics and dynamics, including aggregated data and correlation outputs (aggr and cdf files generated with TRAVIS). Cation reorientation dynamics: orientational autocorrelation functions and related reorientation metrics for FA and/or MA molecular axes (rdyn outputs from TRAVIS). Mean-square displacement: mean-square displacement analysis (msd outputs from TRAVIS) for selected species/groups. The repository is organized by compound/composition, with each folder containing the corresponding TRAVIS input/output files and processed data tables used to generate the figures and tables reported in the Supporting Information and main text. The raw AIMD trajectories are also included.