Dataset of 'Atomic-level description of thermal fluctuations in inorganic lead halide perovskites' publication

Cannelli, Oliviero; Wiktor, Julia; Colonna, Nicola; Leroy, Ludmila M. D.; Puppin, Michele; Bacellar, Camila; Sadykov, Ilia; Krieg, Franziska; Smolentsev, Grigory; Kovalenko, Maksym V.; Pasquarello, Alfredo; Chergui, Majed; Mancini, Giulia F.

lead halide perovskites CsPbBr3 X-ray absorption spectroscopy X-ray diffraction thermal disorder phonon anharmonicity molecular dynamics soft mode model displacive phase transition

Organizations

MDF Open

Year

2023

Source Name

cannelli_atomiclevel_description_publication

DOI

10.18126/aa9d-7ngv View on Datacite

Get the Data

The "Zenodo_22-02-2022.zip" file contains a "files" folder and a jupyter notebook to plot the figures reported in the publication. The "files" folder contains several subfolders with the txt files required to plot the figures. The "XAS_simulations.zip" file contains a README.txt and few subfolders with input and output files needed to reproduce the XAS simulations. The README.txt explains the structure of the archive and the content of each subfolders.