Phase diagram and superconductivity of Calcium Alanates under pressure

This dataset was created with the goal of facilitating the full reproducibility of the submitted article. The dataset was created by collecting and organizing manually the various calculations performed.

In short, the dataset contains: The input/output files for Quantum ESPRESSO employed in the publication The raw crystal structure dataset from the USPEX crystal structure prediction calculations The raw data for the electronic structure and, where present, the raw data for the calculation of vibrational and superconducting properties The code used for post-processing of the data into the figures reported in the related article Technical details The data is in plain text format and require no special software to be read, with the exception of crystal structures which are in the .vasp and .cif formats.