Relax the structure, compute ABACUS PBE±SOC bands, and report the BoltzTraP2 Seebeck coefficient at fixed n- and p-type doping (1e19 and 1e20 cm⁻³) over 300–900 K, with the DFT band gap and Pisarenko effective masses.
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Median and 95th percentile of the last 19 successful runs.
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