Here, we present a comprehensive analysis of LTC for 29 binaries and ternaries (mostly overlapped with the materials in the CTE section, the difference is due to the availability of experimental data for particular structures). As noted earlier, we found the thermal conductivity calculation is very sensitive to the supercell size: a smallerthan-recommended supercell (e.g., 16±2 Å) can lead to an incorrect prediction of LTC (see Figure ). We store the 2nd and 3rd orders of IFCs in the proper formats for subsequent use in either ShengBTE or Phono3py for LTC calculation. The default choice is using ShengBTE since Phono3py tends to slightly underestimate the LTC as compared to ShengBTE from our tests (Figure , Figure ) and requires more computational time (Figure ). However, for certain cases such as hexagonal Wurtzite materials in Figure , in which a locally adaptive broadening algorithm in ShengBTE can not ensure convergence, we used Phono3py (tetrahedron method implemented for the Brillouin zone integration) to perform the LTC calculations in the workflow.