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90 datasets found
  1. m

    Materials Cloud three-dimensional crystals database (MC3D)

    Updated Mar 12, 2022
  2. o

    FAIRsharing record for: Materials Cloud

    Updated Jun 21, 2018
  3. f

    FAIRsharing record for: Open Databases Integration for Materials Design

    Updated Oct 13, 2020
  4. Materials Cloud, An Open Science Portal for FAIR Data Sharing

    Updated Jan 21, 2019
  5. m

    Zeo-1: A computational data set of zeolite structures

    Updated Oct 27, 2021
  6. m

    Data-driven simulation and characterisation of gold nanoparticles melting

    Updated Aug 11, 2021
  7. d

    Construction-materials in Cloud County, Kansas (NGMDB)

    Updated Jan 1, 1951
  8. m

    Point cloud raw data of composite layup with air pockets

    Updated Apr 16, 2020
  9. i

    Supplementary Material for “LiveForen: Ensuring Live Forensic Integrity in...

    Updated Jan 16, 2019
  10. o

    Materials Data on SmNiO3 by Materials Project

    Updated Jul 20, 2020
  11. Supplementary Material: "A Density-Based Algorithm for the Detection of...

    txt, zip
    Updated Jan 6, 2021
  12. f

    zAllSheets_1 – Supplemental material for Trade-offs involved in the choice...

    Updated Feb 23, 2020
  13. Cloud index fields, cloud motion fields, and supplementary material.

    Updated Feb 20, 2019
  14. d

    Data from: Open Science Framework

    resource url
    Updated 2013
  15. s

    Data from: Open Science Framework

    Updated Sep 16, 2018
  16. m

    Two-dimensional materials from high-throughput computational exfoliation of...

    Updated Dec 21, 2017
  17. W

    WPM23 - Wholesale Price Index (Excl VAT) for Building and Construction...

    json-stat, px
    Updated Jun 20, 2019
  18. r

    Atom Probe Workbench version 1.0.0: An Australian cloud-based platform for...

    Updated Jan 22, 2014
  19. o

    Agro-Based Raw Materials in Edo State

    • +3more
    Updated Sep 13, 2016
  20. q

    FY 2015_Visualization_APL_Citizen Satisfaction With Materials At Libraries

    Updated Nov 24, 2020
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Materials Cloud (2022). Materials Cloud three-dimensional crystals database (MC3D) [Dataset].

Materials Cloud three-dimensional crystals database (MC3D)

Related Article
Dataset updated
Mar 12, 2022
Dataset provided by
Materials Cloud

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.

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