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Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

Atsuto Seko, Atsushi Togo, Hiroyuki Hayashi, Koji Tsuda, Laurent Chaput, Isao Tanaka.
Physical Review Letters 115 [20] 205901. 2015.

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