There is a newer version of the record available.

materialscloud:2022.38
Published March 12, 2022 | Version v1
Discover Explore Dataset Open

Materials Cloud three-dimensional crystals database (MC3D)

Creators

  • 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

* Contact person

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 these data

Files

File preview

All files

Files (12.1 GiB)

Name Apps Size
md5:698f09533d1e990d401e6a18b162dfb1
377 Bytes Preview Download
md5:814b6126acb2b692f9ef5577c3f490f0
25.2 MiB Preview Download
md5:106a0311ac91bcae722c2b98d8622e1f
12.0 GiB Download
md5:aa77b0749f3c89957a305a16f1c8c623
31.5 MiB Download

References

Journal reference
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet and N. Marzari, npj Computational Materials 4, 72 (2018), doi: 10.1038/s41524-018-0127-2

Journal reference
G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet and N. Marzari, npj Computational Materials 4, 72 (2018)

Journal reference
S. Gražulis et al., Crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research 40, D420–D427, (2012), doi: 10.1093/nar/gkr900

Journal reference
S. Gražulis et al., Crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research 40, D420–D427, (2012)

Website
Inorganic Crystal Structure Database

Website
The Pauling File

Software
S.P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020), doi: 10.1038/s41597-020-00638-4

Software
S.P. Huber et al., AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020)

Software
S. P. Ong et al. Python materials genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science 68, 314 – 319 (2013), doi: 10.1016/j.commatsci.2012.10.028

Software
S. P. Ong et al. Python materials genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science 68, 314 – 319 (2013)

Software
Spglib

Software
P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, Journal of Physics: Condensed Matter 29, 465901 (2017), doi: 10.1088/1361-648X/aa8f79

Software
P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, Journal of Physics: Condensed Matter 29, 465901 (2017)

Software
SIRIUS

Software
A. Merkys et al., COD::CIF::Parser: an error-correcting CIF parser for the Perl language, Journal of Applied Crystallography 49, 292–301 (2016), doi: 10.1107/S1600576715022396