Jonathan Schmidt¹, Hai-Chen Wang¹, Tiago F. T. Cerqueira², Silvana Botti^3*, Miguel A. L. Marques^1*

1 Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle (Saale), Germany.

2 CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal

3 Institut für Festkörpertheorie und -optik and European Theoretical Spectroscopy Facility, Friedrich-Schiller-Universität Jena, D-07743 Jena, Germany

* Corresponding authors emails: silvana.botti@uni-jena.de, miguel.marques@physik.uni-halle.de

DOI10.24435/materialscloud:5j-9m [version v3]

Publication date: May 01, 2023

How to cite this record

Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques, A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals, Materials Cloud Archive 2023.71 (2023), https://doi.org/10.24435/materialscloud:5j-9m

Description

In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable technique that is by now the standard in materials science. However, there have been recent theoretical developments that allow for an increased accuracy in the calculations. Here, we present the updated alexandria dataset of calculations for more than 415k solid-state materials obtained with two improved functionals: PBE for solids (that yields consistently better geometries than the PBE) and SCAN (probably the best all-around functional at the moment). Our results provide an accurate overview of the landscape of stable (and nearly stable) materials, and as such can be used for more reliable predictions of novel compounds. They can also be used for training machine learning models, or even for the comparison and benchmark of PBE, PBE for solids, and SCAN.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:49398ec6e4b309a65a59da3902dfe7f1	4.0 KiB	Instructions on how to read the data, meaning of the columns in ps_scan_summary.txt, list of pseudopotentials
alexandria_ps_000.json.bz2 MD5md5:2517b7a0c7376b1499511ebf81e87fbe	39.9 MiB	PBEsol calculations, batch 000
alexandria_ps_001.json.bz2 MD5md5:9956e9b0338e334213268b130ff2062d	43.4 MiB	PBEsol calculations, batch 001
alexandria_ps_002.json.bz2 MD5md5:6a3070a6cb4212e0d4c2b99b88ac56d3	42.2 MiB	PBEsol calculations, batch 002
alexandria_ps_003.json.bz2 MD5md5:6bd4c3a83277cd832a9a8a0567c7f4f4	38.3 MiB	PBEsol calculations, batch 003
alexandria_ps_004.json.bz2 MD5md5:035d46b9511999ad3a36a292ff58f0ec	4.9 MiB	PBEsol calculations, batch 004
alexandria_scan_000.json.bz2 MD5md5:9bf297a043f834e12f22d561ca5205aa	40.8 MiB	SCAN calculations, batch 000
alexandria_scan_001.json.bz2 MD5md5:c333a06daae27fc7538f8144a294ff63	44.3 MiB	SCAN calculations, batch 001
alexandria_scan_002.json.bz2 MD5md5:46af93bd5a735de7fcb56df2123da167	43.1 MiB	SCAN calculations, batch 002
alexandria_scan_003.json.bz2 MD5md5:a77e3ed270cc4717a93fc85c5b7b9178	39.1 MiB	SCAN calculations, batch 003
alexandria_scan_004.json.bz2 MD5md5:519fafa79543bbe4769099e1214344c0	5.0 MiB	SCAN calculations, batch 004

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

density-functional theory high-throughput SCAN PBE for solids