Kristjan Eimre^1*

1 EPFL

* Corresponding authors emails: kristjan.eimre@epfl.ch

DOI10.24435/materialscloud:tp-2g [version v1]

Publication date: Oct 19, 2023

How to cite this record

Kristjan Eimre, A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals (OPTIMADE test), Materials Cloud Archive 2023.11 (2023), https://doi.org/10.24435/materialscloud:tp-2g

Description

Testing OPTIMADE on record https://doi.org/10.24435/materialscloud:5j-9m The original authors of this entry are: Jonathan Schmidt1, Hai-Chen Wang1, Tiago F. T. Cerqueira2, Silvana Botti3*, Miguel A. L. Marques1* 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

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
optimade.yaml MD5md5:adcde0cf06032c809a1634926be07c7d Go to the OPTIMADE API	2.1 KiB	OPTIMADE API config file

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

No external references available for this Materials Cloud Archive record.

Keywords

optimade test test2