VESTA

VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies.

You can find more details on the VESTA homepage. Some of the novel features of VESTA are listed below.

• Deal with multiple structural models, volumetric data, and crystal morphologies in the same window.
• Support multiple tabs corresponding to files.
• Support multiple windows with more than two tabs in the same process.
• Deal with virtually unlimited number of objects such as atoms, bonds polyhedra, and polygons on isosurfaces (theoretical limit on 32bit operating system is 1,073,741,823)
• Support lattice transformation from conventional to non-conventional lattice by using matrix. The transformation matrix is also used to create superlattice and sublattice.
• Visualize interatomic distances and bond angles that are restrained in Rietveld analysis with RIETAN-FP.
• Transparent isosurfaces can be overlap with structural models.
• Isosurface can be colored on the basis of another physical quantity.
• Arithmetic operations among multiple volumetric data files.
• High quality smooth rendering of isosurfaces and sections.
• Export high-resolution graphic images exceeding Video card limitation.

In this project, we use VESTA to look at our crystal structures, check our cif input files, and generate a list of expected peaks for a given structure.