Classification of the ICSD by crystal Prototype

ORAL

Abstract

An efficient way to determine the prototypes of the ICSD database has been implemented within our high-throughput formalism. This presentation illustrates how we use this tool to search for structure/properties correlations in an automatic fashion.

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Authors

  • Junkai Xue

    Duke University

  • Wahyu Setyawan

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University

  • Stefano Curtarolo

    Duke University, Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University