Fig. 6: Correlation plots of CASTEP computed values (σ) versus experimentally reported values (δ).
From: Enabling materials informatics for 29Si solid-state NMR of crystalline materials
a Depicts σXX, σYY, and σZZ, and b depicts computed values expressed instead as σ11, σ22, and σ33, versus the chemical shift (δ) tensor values from experimental reports, extracted algebraically as δ11, δ22, δ33. (See comparison to VASP-computed values in Supplementary Fig. 12).
