GroupTheory`
GroupTheory`

GTPlotCluster

GTPlotCluster[cluster,distance,scaling]

creates a plot or a graphics object of cluster. Distance is the maximal distance between atoms to draw a bond. Scaling can be used to scale the radius of the spheres, representing the atoms. If cluster is three-dimensional a Graphics3D object is generated. For a plane cluster a 2D graphic object will be constructed.

Details and Options

  • GTPlotCluster is a simple command to get an overview about the structure of clusters, constructed and manipulated with commands of GTPack. It is a simple drawing tool. It is not planned to produce plots as advanced tools like Vesta and others.
  • The following options can be given:
  • GOColorScheme "ElementData"Selects the color scheme for atoms
    GOCoordinateSystem FalsePlots a coordinate system
    GODimension 3Plots a 3D graphics object
    GODirection {0, 0, 0}Indicates a special direction
    GOPlot TrueDecides if the cluster is plotted
    GOSphere TruePlots the circumscribing sphere
    GOBondColor {}Description of bond colors
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica

Examples

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Basic Examples  (1)

First load the package:

Load the structure from a file and extract the the structure for Barium titanate.

Generate the cluster.

Now the cluster can be plotted.

Construct a larger cluster.

Cut out a the xy-plane.

Plot the 2D cluster.

Options  (7)

GOColorScheme  (1)

Usually the color for the atoms is taken from ElementData. Colors can be defined explicitly with respect to the basis.

The definition of the colors correspond to the alphabetical order of the elements.

GOCoordinateSystem  (1)

A coordinate system can be drawn.

GODirection  (1)

Special directions can be marked by an arrow. The direction has to be scaled accordingly to fit to the plot.

GODimension  (1)

A planar cluster can be presented as a 3D graphical object.

If the cluster is strictly planar a 2D plot seems to be more preferable sometimes.

GOPlot  (1)

The standard output is a plot, but the output can be also a graphics object for further use.

Use Graphics3D to plot the graphics object

GOSphere  (1)

Usually the cluster is plotted with an circumscribing sphere. The sphere can be switched of.

If a 2D plot is generated instead of the sphere a disc is plotted.

GOBondColor  (1)

We can highlight sorts of bonds by colors. Here a two-dimensional example.

The method can be used also for a three-dimensional structure. Here the O-octahedron is highlighted.