VESTA runs on Windows, Mac OS X, and Linux.
VESTA allows us to deal with a practically unlimited number of objects as far as memory size goes.
VESTA supports multiple windows, each of which may contain multiple tabs corresponding to files.
Drawing boundaries for structural models can be changed in sophisticated ways similar to convoluting and reiterative convoluting spheres in ORTEP-III so that coordination polyhedra and molecules are not truncated. Cutoff planes in addition to x, y, z ranges can be used to specify drawing boundaries.
VESTA represents crystal structures as:
- Ball & stick,
- Space filling,
Ball-and-stick, wireframe, and stick models can be overlapped with dotted surfaces corresponding to van der Waals radii. For ball-and-stick and polyhedral models, thermal displacement of atoms can be represented as ellipsoids.
Selection of objects (atoms, bonds, and coordination polyhedra) by clicking with a mouse provides us with a variety of crystallographic information:
- fractional coordinates,
- symmetry operations and translation vectors,
- site multiplicities, Wyckoff letters, and site symmetry,
- information about principal axes and mean square displacements for anisotropic thermal motion
- interatomic distances, bond angles, and torsion angles,
- information about coordination polyhedra including volumes, Baur's distortion indices, quadratic elongations, bond angle variances, bond valence sums of central metals, and bond lengths expected from bond valence parameters.
VESTA has a feature to convert general equivalent positions in a conventional setting into those in a non-conventional one with a transformation matrix, which is also used for (primitive lattice)-(complex lattice) conversions and for creating superstructures. Translucent isosurfaces can be overlapped with a structural model.
Vectors (arrows) showing magnetic moments or directions of static displacements
can be attached to atoms.
Isosurfaces are represented as smooth-shaded polygons, wireframes, and dot surfaces. Physical quantities, e.g., wave functions and nuclear densities, having both positive and negative values can be expressed by isosurfaces with two different colors.
VESTA supports pixel operations between more than two
3D data sets, and arbitrary factor can be multiplied to each data.
For example, this feature allows us (a) to
subtract calculated electron densities from observed ones
obtained by MEM analysis to detect light atoms missing in
a structural model and (b) to subtract down-spin electron
densities from up-spin ones to visualize effective spin
VESTA has an attractive feature to colorize isosurfaces, whose typical application is to colorize isosurfaces of electron densities according to electrostatic potentials.
Peak values and positions in 3D pixel data can be listed in Text Area.
Lattice planes with variable opacities can be inserted. For 3D
pixel data, both boundary sections and lattice planes are colorized
on the basis of numerical values on them.
With a 2D Data Display window, 2D distribution of a physical quantity on a
lattice plane can be visualized as a colored map with contour lines or
Crystal morphologies can be drawn by inputting Miller indices of faces.
The "Geometrical Parameters" dialog box lists interatomic distances and bond angles recorded in *.ffe output by ORFFE. On selection of a bond (2 atoms) or a bond angle (3 atoms) in this dialog box, the corresponding object in a ball-and-stick model is highlighted, and vice versa.
STRUCTURE TIDY allows us to standardize crystal-structure data and transform the current unit cell to a Niggli-reduced cell.
Powder diffraction patterns can be simulated with RIETAN-FP. On selection of the "Powder Diffraction Pattern..." menu, a series of procedures, i.e., generation of an input file, *.ins, for RIETAN-FP, execution of RIETAN-FP, and graphic representation of the resulting data in file, *.itx, with a graphing program such as Igor Pro and gnuplot, are executed by VESTA as if they were implemented in VESTA.
VESTA utilizes an external program, MADEL, to calculate electrostatic site potentials and the Madelung energy in a crystal by the Fourier method.