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

Generate the cluster.

Now the cluster can be plotted:

Several manipulations are controlled by a keyword only, but other have to be accompanied by some detailed information to perform the action.

"Help"

The help option allows to get an overview of all implemented manipulations.

"AddAtoms"

Atoms can be added to the cluster.

In this plot the colors from ElementData are used. We can also provide a custom color scheme.

In this case one has to order the colors with respect to the alphabet for all atoms.

"CutPlane"

A plane is defined by the normal vector to the plane and one point lying in the plane.

"CutSphere"

A spherical cluster is cut out of the cluster around a given position.

After cutting out the new sphere, it might be translated such, the the center of the cluster becomes the origin. In the original cluster a Ti atom was in the center of the cluster. Now an O atom is located in the center of the smaller cluster.

"Project"

The atoms in the cluster will be projected to the plane z=0. Here, the atoms in the slab will be projected. Several atoms might be projected to the same position in the z=0 plane. You have to create the slab first.

"RemoveAtoms"

Single atoms can be removed from the cluster.

"RemoveType"

Atoms of a special type will be removed from the cluster. Here, the Ba atoms will be removed from the cluster with surface.

"Rotate"

The whole cluster will be rotated. The rotation can be defined in two ways. First, a list of two vectors is given. The first vector will be transformed to the second vector. Second, a scalar and a vector is given. The scalar represents the rotation angle and the vector defines the rotation axis. We take a small cluster to demonstrate the action. To see better what happens, the coordinate system is drawn. Also the direction which should be the new z-axis is marked.

We want to rotate the 〈110〉 direction to the z-axis, to get a Ba atom on the z-axis

In another mode the cluster can be rotated by a given angle around a given axis.

"Surface"

A surface will be created.

"SelectType"

Atoms of a special type will be selected from the cluster. Only those atoms will be shown. Here, Ti atoms will be selected from the cluster with surface.

"Slab"

A certain number of layers will be cut out of the cluster. Needs a cluster surface. The layers are counted for z<=0.

"SymmetryElement"

While Rotate allows a rotation by an arbitrary angle, SymmetryElement applies a symmetry element of a certain point group. The cluster has not to be invariant under this operation.

We want to to apply to the cluster.

"Translate"

The whole cluster will be shifted by the given vector. This can be used to place the origin of the coordinate system into another atom.

"Impurities"

50% of the Ti atoms will be substitute by Fe atoms.A larger cluster is created.