Table 1 Data structure for individual entry in L-XAS.json.tgz.
From: Database of ab initio L-edge X-ray absorption near edge structure
Property | Description |
|---|---|
xas-id | Unique id for each site-wise spectrum in the form of mpid-siteindex-spectrumtype-edge (e.g., mp-24850-1-XANES-L3) |
edge | Absorption edge (L2 or L3) |
mp-id | Unique materials project ID (e.g., mp-24850) |
structure | Pymatgen Structure object in JSON format |
absorbing atom | Site index in structure (e.g., 0) |
input parameters | FEFF9 input parameters in dictionary form |
spectrum | Array of shape (2, 100) where the first row is energies in eV and the second row is absorption coefficients in arbitrary unit |
