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    • DFT Benchmarking

    Metadata Updated: September 30, 2025

    All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data consist in relaxed atomic structures and corresponding energetic, mechanical, electronic and phonon properties. The metadata consist in the initial and relaxed structures, the description of the code, of the k points and of all the parameters used in running the simulations (energy or real space cutoff, type of minimization, occupation, etc.).

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    Dates

    Metadata Created Date November 12, 2020
    Metadata Updated Date September 30, 2025
    Data Update Frequency irregular

    Metadata Source

    Harvested from Commerce Non Spatial Data.json Harvest Source

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date November 12, 2020
    Metadata Updated Date September 30, 2025
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier 5C37CA89A8E4E6C2E0531A5706818FF61872
    Language en
    Data Last Modified 2017-10-20 00:00:00
    Category Materials:Materials characterization
    Public Access Level public
    Data Update Frequency irregular
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/catalog.jsonld
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id 0b7561ed-af26-48dc-acd4-47caceb429d0
    Harvest Source Id bce99b55-29c1-47be-b214-b8e71e9180b1
    Harvest Source Title Commerce Non Spatial Data.json Harvest Source
    Homepage URL https://data.nist.gov/od/id/5C37CA89A8E4E6C2E0531A5706818FF61872
    License https://www.nist.gov/open/license
    Program Code 006:045
    Source Datajson Identifier True
    Source Hash 554701bad275be2e92619ba547d0833bf75161ef997d4030105e73ea3883ae99
    Source Schema Version 1.1

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