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Crystal structures as periodic graphs: the topological genome and graph databases

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Abstract

We call attention to methods of enumerating periodic structures and to the databases that contain them. These provide information essential to the systematic design of crystalline materials. The underlying topology is uniquely specified and identifiable from the Systre key which is thus the topological genome.

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Acknowledgments

Work supported by the US National Science Foundation, Grant No. DMR 1104798.

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Authors and Affiliations

  1. Department of Applied Mathematics, Research School of Physics and Engineering, The Australian National University, Canberra, ACT, 2601, Australia

    Olaf Delgado-Friedrichs & Stephen T. Hyde

  2. School of Molecular Sciences, Arizona State University, Tempe, AZ, 85287, USA

    Michael O’Keeffe

  3. Department of Chemistry, University of California, Berkeley, CA, 94720, USA

    Omar M. Yaghi

  4. Kavli Energy Nanosciences Institute, Berkeley, CA, 94720, USA

    Omar M. Yaghi

Authors
  1. Olaf Delgado-Friedrichs
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  2. Stephen T. Hyde
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  3. Michael O’Keeffe
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  4. Omar M. Yaghi
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Corresponding author

Correspondence to Olaf Delgado-Friedrichs.

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Delgado-Friedrichs, O., Hyde, S.T., O’Keeffe, M. et al. Crystal structures as periodic graphs: the topological genome and graph databases. Struct Chem 28, 39–44 (2017). https://doi.org/10.1007/s11224-016-0853-3

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  • DOI: https://doi.org/10.1007/s11224-016-0853-3

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