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      Is Open Access

      Borates—Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations

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      Crystals
      MDPI AG

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

          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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            A Powder Technique for the Evaluation of Nonlinear Optical Materials

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              New nonlinear-optical crystal: LiB_3O_5

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                Author and article information

                Journal
                CRYSBC
                Crystals
                Crystals
                MDPI AG
                2073-4352
                March 2017
                March 22 2017
                : 7
                : 3
                : 93
                Article
                10.3390/cryst7030093
                0e00dbb2-1215-40f1-bb8b-4ec0c1906665
                © 2017

                https://creativecommons.org/licenses/by/4.0/

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