Verification of point-group-2 nonlinear susceptibility calculations with a known THz generator

Verify the calculated nonlinear susceptibility tensor for a known terahertz-generating crystal belonging to crystallographic point group 2, such as a benzothiazolium crystal, using a structure available in the Cambridge Structural Database.

Background

The paper validates its calculated nonlinear susceptibility tensors by comparing their symmetry-allowed structures with theoretical forms and, where possible, with known THz-generating crystals. For crystallographic point group 2, the authors identify benzothiazolium crystals such as PB5FB-T and PBB-T as relevant known THz generators, but their structures were not available in the Cambridge Structural Database. Consequently, the calculation could only be illustrated using the mined structure ABAGAN rather than independently verified against a known point-group-2 THz generator.

References

However, the structures for the benzothiazolium crystals were not found in the CSD database, and we could not verify the calculation with a known THz generator.

— Predicting THz Generation Capability of Organic Crystals through Data Mining and Crystal Nonlinearity Models  (2608.24835 - Ho et al., 25 Aug 2026) in Supplementary Information, subsection “Checking the Structures of Nonlinear Coefficients”