A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

Jonathan Schmidt; Hai-Chen Wang; Tiago F. T. Cerqueira; Silvana Botti; Miguel A. L. Marques

doi:10.1038/s41597-022-01177-w

Scientific Data (Mar 2022)

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

Jonathan Schmidt,
Hai-Chen Wang,
Tiago F. T. Cerqueira,
Silvana Botti,
Miguel A. L. Marques

Affiliations

Jonathan Schmidt: Institut für Physik, Martin-Luther-Universität Halle-Wittenberg
Hai-Chen Wang: Institut für Physik, Martin-Luther-Universität Halle-Wittenberg
Tiago F. T. Cerqueira: CFisUC, Department of Physics, University of Coimbra, Rua Larga
Silvana Botti: Institut für Festkörpertheorie und -optik and European Theoretical Spectroscopy Facility, Friedrich-Schiller-Universität Jena
Miguel A. L. Marques: Institut für Physik, Martin-Luther-Universität Halle-Wittenberg

DOI: https://doi.org/10.1038/s41597-022-01177-w
Journal volume & issue: Vol. 9, no. 1
pp. 1 – 8

Abstract

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Measurement(s) optimized geometry (PBESol) • total energy (PBESol, Scan) • bandgap (PBESol, Scan) Technology Type(s) Density functional theory (VASP) Factor Type(s) Exchange correlation functional • Crystal structure

Published in Scientific Data

ISSN: 2052-4463 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/sdata/

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