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DFT Benchmarking
Published by National Institute of Standards and Technology · Updated 10/20/2017 · Irregularly
- Last updated
- 10/20/2017
- Update frequency
- Irregularly
- Formats
- 1
- TXT
- Coverage
- Nationwide
- Federal data
About this dataset
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.).
Files and access
Links open the official government source
- Zipped DFT project filess3.amazonaws.comTXT
- Hash file for DFT-Benchmarking-data.zips3.amazonaws.comTXT
- TXTs3.amazonaws.comTXT
- TXTs3.amazonaws.comTXT
- TXTs3.amazonaws.comTXT
- TXTs3.amazonaws.comTXT
- TXTs3.amazonaws.comTXT
- TXTs3.amazonaws.comTXT
- Resourcedoi.org
Links open outside websites we do not control.
Frequently asked questions
- Who publishes DFT Benchmarking?
- National Institute of Standards and Technology, part of Department of Commerce, publishes this dataset on Data.gov.
- How often is it updated?
- The publisher lists the update frequency as irregularly. The last update was on 10/20/2017.
- How do I download it?
- It is available as TXT. Use the links in Files and access, which open the official government source.
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Where this catalog comes from
- Data.gov CatalogU.S. General Services Administration
- State and local open data portalsSocrata Discovery API
- State and city CKAN portalsCalifornia, Virginia, Boston, Houston and more
- Government ArcGIS Hub sitesCity and county GIS data
Catalog checked 10/24/2026
We list dataset descriptions only. Downloads and APIs link straight to the official government source, which holds the current version and its terms of use.
Source: Data.gov · Last updated 10/24/2026 · Listing only; the data stays with the publisher
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