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Chen, Yiming ; Chen, Chi ; Zheng, Chen ; Dwaraknath, Shyam ; Horton, Matthew K. ; Cabana, Jordi ; Rehr, John ; Vinson, John ; Dozier, Alan ; Kas, Joshua J. ; et al ( , Scientific Data)more » « less
Abstract The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.
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Ayoola, Henry O. ; Bonifacio, Cecile S. ; Curnan, Matthew T. ; House, Stephen D. ; Li, Meng ; Kas, Joshua ; Rehr, John J. ; Stach, Eric A. ; Saidi, Wissam A. ; Yang, Judith C. ( , Microscopy and Microanalysis)
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Zheng, Chen ; Mathew, Kiran ; Chen, Chi ; Chen, Yiming ; Tang, Hanmei ; Dozier, Alan ; Kas, Joshua J. ; Vila, Fernando D. ; Rehr, John J. ; Piper, Louis F. ; et al ( , npj Computational Materials)
