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. 2023 Jun 19;9(1):106. doi: 10.1038/s41524-023-01033-4

Fig. 6. rWTE conductivity of various v-SiO2 models.

Fig. 6

Solid red is the first-principles rWTE conductivity of the 192-atom model generated relying on first-principles calculations65, computed using a 3 × 3 × 3 q mesh; using a denser 5 × 5 × 5 q mesh does not yield significant changes. The solid-gray and dashed-blue lines show the first-principles rWTE conductivity computed using a 5 × 5 × 5 q mesh for a 108-62 and 144-atom63 model, respectively; both models have been generated relying on first-principles calculations. The conductivities of the 192- (black line), 1536- (empty green squares), and 5184-atom (dashed orange) models discussed in Fig. 4 are also reported (these are labeled with the suffix `(G)' to distinguish them from the structures generated relying on first-principles techniques, which are labeled with `(D)'); the horizontal lines highlight the 9% difference between the rWTE conductivities of the 192(D) and 192(G) models, both described with GAP.