High-throughput computational X-ray absorption spectroscopy [supporting K-edge XANES spectra data]

Details

• Journal Article:
  Scientific Data
• Personal Author:
  Mathew, Kiran ; Zheng, Chen ; Winston, Donald ; Chen, Chi ; Dozier, Alan ; Rehr, John J. ; Ong, Shyue Ping ; Persson, Kristin A.
• Corporate Authors:
  Department of Materials Science and Engineering, University of California Berkeley ; Department of Materials Science, University of California Berkeley ; Department of Nanoengineering, University of California San Diego ; Department of Physics, University of Washington ; Division of Applied Research and Technology, National Institute for Occupational Safety and Health, Centers for Disease Control ; Energy Technologies Area, Lawrence Berkeley National Laboratory ; Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Centers for Disease Control ; Molecular Foundry, Lawrence Berkeley National Laboratory
• Description:
  X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis. K-edge XANES spectra data computed using FEFF9.
• Subjects:
  • Materials Science
  • X-Ray Absorption Spectroscopy
• Keywords:
  • 30606 Structural Chemistry and Spectroscopy
  • Computational Chemistry
  • FOS: Chemical sciences
  • FEFF9
  • X-ray absorption near edge (XANES) spectra
  • X-ray absorption fine structure (XAFS)
• Series:
  NIOSH Data
• DOI:
  https://dx.doi.org/10.6084/m9.figshare.5678998.v1
• Landing Page:
  https://stacks.cdc.gov/view/cdc/126687
• Dataset Download URL:
  https://springernature.figshare.com/ndownloader/files/9932248
• Identifier:
  https://dx.doi.org/10.6084/m9.figshare.5678998.v1
• Format:
  XLSX Spreadsheet file
• Modified:
  07/26/2018
• Document Type:
  Dataset
• Funding:
  Grants
• Place as Subject:
  United States
• Media Type:
  application/vnd.ms-excel
• Described By Type:
  HTML Repository Page
• License:
  https://creativecommons.org/public-domain/
• Rights:
  Public Domain
• Described By:
  https://stacks.cdc.gov/view/cdc/126687
• CIO:
  National Institute for Occupational Safety and Health (NIOSH)
• Division:
  DART - Division of Applied Research and Technology ; HELD - HELD - Health Effects Laboratory Division
• Topic:
  Workplace Safety & Health
• Location:
  North America
• Contact Point:
  Kristin A. Persson ; Shyue Ping Ong
• Pages in Document:
  1 spreadsheet file
• NIOSHTIC Number:
  nn:na
• Citation:
  Mathew, K., Zheng, C., Winston, D. et al. Data for High-throughput computational X-ray absorption spectroscopy. Sci Data 5, 180151 (2018). https://doi.org/10.1038/sdata.2018.151
• Email:
  kapersson@lbl.gov ; ongsp@eng.ucsd.edu
• Federal Fiscal Year:
  2018
• Download URL:
  https://stacks.cdc.gov/view/cdc/126687/cdc_126687_DS1.pdf
• File Type:
  [PDF - 103.30 KB]
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:5c1a9e297207a4907c96a6ca503dbced765c7d32a418fb608d7718cff2d85541775c236ee3115fb0af4613006233f7864d493860ba820840d9fbc4a4ad7b1c4d