Sebastiaan Huber¹, Marnik Bercx^1*, Nicolas Hörmann¹, Martin Uhrin¹, Giovanni Pizzi¹, Nicola Marzari^1,2

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2 Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland

* Corresponding authors emails: marnik.bercx@epfl.ch

DOI10.24435/materialscloud:rw-t0 [version v1]

Publication date: Mar 12, 2022

How to cite this record

Sebastiaan Huber, Marnik Bercx, Nicolas Hörmann, Martin Uhrin, Giovanni Pizzi, Nicola Marzari, Materials Cloud three-dimensional crystals database (MC3D), Materials Cloud Archive 2022.38 (2022), https://doi.org/10.24435/materialscloud:rw-t0

Description

The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental databases MPDS, COD and ICSD. The raw CIF data have been imported, cleaned and parsed into a crystal structure; their ground-state has been computed using the SIRIUS-enabled pw.x code of the Quantum ESPRESSO distribution, and tight tolerance criteria for the calculations using the SSSP protocols. This entire procedure is encoded into an AiiDA workflow which automates the process while keeping full data provenance. Here, since the original source data of the ICSD and MPDS databases are copyrighted, only the provenance of the final SCF calculation on the relaxed structures can be made publicly available. The MC3D ID numbers come from a list of unique "parent" stoichiometric structures that has been created and curated from a collection of these experimental databases. Once a parent structure has been optimized using density-functional theory, it is made public and added to the online Discover section of the Materials Cloud (as mentioned, copyright might prevent publishing the original parent). Note that since not all structures have been calculated, some ID numbers are missing from the public version of the database. The full ID of each structure also contains as an appended modifier the functional that was used in the calculations. Since the ID number points to the same unique parent, mc3d-1234/pbe and mc3d-1234/pbesol have the same starting point, but have been then relaxed according to their respective functionals.

Materials Cloud sections using this data

Files

File name	Size	Description
MC3D-structures.aiida MD5md5:aa77b0749f3c89957a305a16f1c8c623 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	31.5 MiB	AiiDA export archive of the final StructureData nodes
MC3D-cifs.zip MD5md5:814b6126acb2b692f9ef5577c3f490f0	25.2 MiB	Zip archive of all the final structures in CIF format.
MC3D-provenance.aiida MD5md5:106a0311ac91bcae722c2b98d8622e1f Open this AiiDA archive on renkulab.io (https://renkulab.io/)	12.0 GiB	AiiDA export of the final SCF work chain for all optimized structures.

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 AiiDA database MaX MARVEL/HPC PASC PRACE