Classification of the ICSD by crystal Prototype

Junkai Xue; Wahyu Setyawan; Stefano Curtarolo

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.

March 24, 2011, 3:54 PM – March 24, 2011, 4:06 PM

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