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      VESTA: a three-dimensional visualization system for electronic and structural analysis

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          Abstract

          A cross-platform program,VESTA, has been developed to visualize both structural and volumetric data in multiple windows with tabs.VESTArepresents crystal structures by ball-and-stick, space-filling, polyhedral, wireframe, stick, dot-surface and thermal-ellipsoid models. A variety of crystal-chemical information is extractable from fractional coordinates, occupancies and oxidation states of sites. Volumetric data such as electron and nuclear densities, Patterson functions, and wavefunctions are displayed as isosurfaces, bird's-eye views and two-dimensional maps. Isosurfaces can be colored according to other physical quantities. Translucent isosurfaces and/or slices can be overlapped with a structural model. Collaboration with external programs enables the user to locate bonds and bond angles in the `graphics area', simulate powder diffraction patterns, and calculate site potentials and Madelung energies. Electron densities determined experimentally are convertible into their Laplacians and electronic energy densities.

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          Author and article information

          Journal
          JACGAR
          Journal of Applied Crystallography
          J Appl Crystallogr
          International Union of Crystallography (IUCr)
          0021-8898
          June 2008
          May 2008
          : 41
          : 3
          : 653-658
          Article
          10.1107/S0021889808012016
          67860a3f-8c78-4dea-a7b3-b28fae8771b5
          © 2008
          History

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