Supporting information for: “Melting of hybrid organic–inorganic perovskites”, B. K. Shaw, A. R. Hughes, M. Ducamp, S. Moss, A. Debnath, A. F. Sapnik, M. F. Thorne, L. N. McHugh, A. Pugliese, D. S. Keeble, P. Chater, J. M. Bermudez-Garcia, X. Moya, S. K. Saha, D. A. Keen, F.-X. Coudert, F. Blanc, and T. D. Bennett, Nature Chem., 2021, 13 (8), 778–785, DOI: 10.1038/s41557-021-00681-7

A first version of this paper was posted as a preprint on chemRxiv

Input files for CP2K and processed data:

• 300K/md_300K.inp: CP2K input for the first-principles molecular dynamics simulation of [TPrA][Mn(dca)₃] at 300 K.
• 300K/Mn_N_rdf_300K.dat: partial radial distribution function for Mn–N distances at 300 K (Figure 3c)
• 300K/msd_300K.dat: mean square displacement as a function of time for 300 K (Figure 3e)
• Data at other temperatures is present in the directories 750K, 1200K, and 1700K

Raw CP2K trajectories:

• The raw first-principles molecular dynamics trajectories for [TPrA][Mn(dca)₃] as a function of temperature are available as a Zenodo dataset, DOI: 10.5281/zenodo.4694088

Other research data:

• Other supporting information and research data is available from the University of Cambridge repository, and accessible through DOI: 10.17863/CAM.63032