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Abstract

crystal-torture is a Python, Fortran, and OpenMP module for the analysis of diffusion
networks in crystal structures. Ionic diffusion through crystalline solids depends not only on
the dynamics of ions within the crystal, but also the connectivity of the transport network.
Understanding how the connectivity of diffusion pathways in crystal structures is affected by
changes in chemistry is necessary for understanding how chemical modifications change ionic
conductivities, for example the doping of solid electrolytes. crystal-torture provides a
Python API for interrogating network connectivity and diffusion pathways in partially blocked
crystal structures. It can be used as a tool for materials scientists to quickly build up network connectivity statistics to determine the viability of potential ionic conductors, and how
chemical modification affects network connectivity
Original languageEnglish
Article number1306
Pages (from-to)1-4
Number of pages4
JournalThe Journal of Open Source Software
Volume4
Issue number38
Publication statusPublished - 24 Jun 2019

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