Session X32: Focus Session: Frontiers in Computational Thermodynamics of Materials II

2:30 PM–4:30 PM, Thursday, March 24, 2011
Room: C144

Sponsoring Units: FIAP DCOMP
Chair: Stefano Curtarolo, Duke University

Abstract ID: BAPS.2011.MAR.X32.6

Abstract: X32.00006 : Classification of the ICSD by crystal Prototype

3:54 PM–4:06 PM

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  Junkai Xue
    (Duke University)

  Wahyu Setyawan
    (Duke University)

  Stefano Curtarolo
    (Duke University)

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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