Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -88.4289 eV; energy change = -0.5039 eV; symmetry: F-43m → F-43m

Bulk 3D SnP3, space group R-3m (No. 166), Gullman & Olofsson 1972. NOT the 2D monolayer studied by Sun et al. 2020.

Experimental SnS structure, space group Pnma (No. 62), a=3.98 b=4.33 c=11.18 Å. Hofmann 1935. Thermoelectric polymorph.

Digging into the quality-filtered Pareto front of the Sierepeklis & Cole 2022 thermoelectric dataset — data corruption, LLM mining failures, and the one that got away.

PF vs thermal resistivity scatter of quality-filtered Pareto front materials, coloured by ZT

12 quality-filtered Pareto front materials from the Sierepeklis & Cole 2022 thermoelectric dataset

data exploration and analysis of large scale mined data set of thermoelectric materials from publications

5 unique crystal structures for composition SnS

2 unique crystal structures for composition SnS

Figure from https://doi.org/10.1016/j.mtcomm.2020.101167

ZT values from Itani et al. cropped to <5 ZT.

ZT distribution from Itani et. al. dataset.

Let's crack on. We are exploring an LLM mined dataset of ~several thousand thermoelectric materials. We have been looking at the distribution of the figure of merit of the materials and taking a clos