Published May 15, 2023 | Version 1.0.1
Dataset Open

Phase diagram and superconductivity of Calcium Alanates under pressure

  • 1. ROR icon TU Wien
Contact person:
Di Cataldo, Simone1, 2 ORCID icon
  • 1. Università degli Studi di Roma La Sapienza
  • 2. Graz University of Technology


Context and methodology

This repository contains the data of the related paper on the high-pressure phase diagram and superconducting properties of Calcium Borohydrides (preprint). 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. For these the VESTA software from jp-minarals is recommended.

Additional information

Inside the compressed folder, a README file explains the data structure.


The CC-BY license applies to all the data. All distributed code is under the GNU GPL license.

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