Table 1 Keys and their description for each spectra data JSON file.
From: High-throughput computational X-ray absorption spectroscopy
Key | Data Type | Description |
|---|---|---|
input_parameters | string | the FEFF input settings used in the computation of the spectrum. |
xas_id | string | unique id for each spectrum, e.g. 'mp-505011-28-XANES-K'. |
spectrum_type | string | type of XAS e.g. 'XANES'. |
edge | string | absorption edge e.g. 'K'. |
mp_id | string | mp id of the structure. |
absorbing_atom | string | site index of the absorbing site in the structure. |
structure | string | the structure in dictionary format (can be loaded as a Structure object in pymatgen). |
spectrum | float | array of shape (100, 6) where each column means the following(in that order):Energy(eV), Energy with respect to the Fermi level(eV), Wave number, μ(total absorption coefficient), μ0(the background absorption coefficient), x(normalized finestructure) |
