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Database of Ab Initio L-edge X-ray Absorption Near Edge Structure



Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John J. Rehr, John Vinson, Alan K. Dozier, Kristin A. Persson, Shyue P. Ong


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.
Scientific Data


Chen, Y. , Chen, C. , Zheng, C. , Dwaraknath, S. , Horton, M. , Cabana, J. , Rehr, J. , Vinson, J. , Dozier, A. , Persson, K. and Ong, S. (2021), Database of Ab Initio L-edge X-ray Absorption Near Edge Structure, Scientific Data, [online],, (Accessed May 22, 2024)


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Created June 11, 2021, Updated January 26, 2023