<i>VESTA 3</i>for three-dimensional visualization of crystal, volumetric and morphology data

Journal of Applied Crystallography - Tập 44 Số 6 - Trang 1272-1276 - 2011
Koichi Momma1, Fujio Izumi1
1Quantum Beam Unit, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

Tóm tắt

VESTAis a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version,VESTA 3, implementing new features including drawing the external morphology of crystals; superimposing multiple structural models, volumetric data and crystal faces; calculation of electron and nuclear densities from structure parameters; calculation of Patterson functions from structure parameters or volumetric data; integration of electron and nuclear densities by Voronoi tessellation; visualization of isosurfaces with multiple levels; determination of the best plane for selected atoms; an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures; undo and redo in graphical user interface operations; and significant performance improvements in rendering isosurfaces and calculating slices.

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Tài liệu tham khảo

Arnold, H. (2005). International Tables for Crystallography, Vol. A, 5th ed., edited by Th. Hahn, pp. 78-85. Heidelberg: Springer.

Berman, 2003, Nat. Struct. Biol., 10, 980, 10.1038/nsb1203-980

Busing, W. R., Martin, K. O. & Levy, H. A. (1964). A FORTRAN Crystallographic Function and Error Program. Report ORNL-TM-306, Oak Ridge National Laboratory, Tennessee, USA.

Clark, 2002, Z. Kristallogr., 220, 567, 10.1524/zkri.220.5.567.65075

Collins, 1982, Nature (London), 298, 49, 10.1038/298049a0

Gelato, 1987, J. Appl. Cryst., 20, 139, 10.1107/S0021889887086965

Hall, 1991, Acta Cryst. A, 47, 655, 10.1107/S010876739101067X

Hartman, P. (1973). Crystal Growth: An Introduction, pp. 398-401. Amsterdam: North-Holland Publishing Co.

Izumi, 2004, Solid State Ionics, 172, 1, 10.1016/j.ssi.2004.04.023

Izumi, F. & Dilanian, R. A. (2002). Recent Research Developments in Physics, Vol. 3, part II, pp. 699-726. Trivandrum: Transworld Research Network.

Izumi, 2007, Solid State Phenom., 130, 15, 10.4028/www.scientific.net/SSP.130.15

Izumi, 2008, Bull. Ceram. Soc. Jpn, 43, 902

Kanke, 1992, Acta Cryst. C, 48, 1376, 10.1107/S0108270192000751

Kato, K. & Izumi, F. (2008). Unpublished work.

Kokalj, 2003, Comput. Mater. Sci., 28, 155, 10.1016/S0927-0256(03)00104-6

Kresse, 1996, Phys. Rev. B, 54, 11169, 10.1103/PhysRevB.54.11169

Larson, A. C. & Von Dreele, R. B. (2004). GSAS. Report LAUR 86-748. Los Alamos National Laboratory, New Mexico, USA.

Momma, 2011, Nat. Commun., 2, 196, 10.1038/ncomms1196

Momma, 2008, J. Appl. Cryst., 41, 653, 10.1107/S0021889808012016

Momma, 2010, Jpn. Mag. Mineral. Petrol. Sci., 39, 136

Momma, 2009, Eur. J. Mineral., 21, 373, 10.1127/0935-1221/2009/0021-1893

Press, W. H., Flannery, B. P., Teukolsky, S. A. & Vetterling, W. T. (2007). Numerical Recipes: The Art of Scientific Computing, 3rd ed., pp. 1142-1146. New York: Cambridge University Press.

Sakata, 1992, Acta Cryst. B, 48, 591, 10.1107/S0108768192001770

Sears, V. F. (2004). International Tables for Crystallography, Vol. C, 3rd ed., edited by E. Prince, pp. 444-452. Dordrecht: Kluwer.

Segall, 2002, J. Phys. Condens. Matter, 14, 2717, 10.1088/0953-8984/14/11/301

Sheldrick, 2008, Acta Cryst. A, 64, 112, 10.1107/S0108767307043930

Smart, J., Hock, K. & Csomor, S. (2005). Cross-Platform GUI Programming with wxWidgets. Upper Saddle River: Prentice Hall.

Tsirelson, 2002, Acta Cryst. B, 58, 632, 10.1107/S0108768102005517

Waasmaier, 1995, Acta Cryst. A, 51, 416, 10.1107/S0108767394013292

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Thông tin xuất bản

Journal of Applied Crystallography

Tập 44 Số 6

1272-1276

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