All the spectra (only K-edge XANES currently) were computed using the FEFF code. For each structure, spectra were computed with each symmetrically unique site in the structure as the absorbing site. The workflow used for the calculations can be found in the open source comprehensive materials science workflow package, Atomate 1 in the atomate.feff namespace. The package leverages Pymatgen and Fireworks packages for the generation of the input/output files for the calculations and for the workflow execution management respectively. These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.
https://materialsproject.org/
spectra, XAS, structure,
Curator: laiwei.cool@gmail.com