Dialog Box - called from: Input2 Menu
This output gives information on the results of the initial calculation, including locations of all atoms, all faces generated, and atoms involved in bonds and polyhedra. It is regenerated every time you use the Calculate command in the File menu.
Output. Output, if selected, is sent to a file with title infile.ATD, where infile is the name of the input file. The.ATD file will be in the same directory as the.STR file (data directory). You can elect to show this file on-screen in a Text window, which is a standard edit window - see Types of Windows.
Note that the output referred to here gives the original atom locations without any rotations whatsoever, while the List Generated Atoms command in the File menu gives current Cartesian atom locations.
The listings of generated atoms give a symmetry number (Symm.) which can be correlated with the list of symmetry operations, or equivalent positions of the general equipoint, in the Listings/Input/Symmetry listing (File menu). This number, in roman numerals, can be shown as a superscript on the Atoms Label (Display menu).
Bond lengths and angles. Bond angles are part of the normal bond output, so in order to get angles, you must also check the Bonds box. You have the option of calculating the angles on all atoms, or only on one atom of each symmetry-equivalent set (input atom) which occurs in the final atom list. ATOMS will find the generated atom which is closest to the zero point.
Note that angles will only be calculated for bonds which have been specified for display, and angles will only be calculated for atoms within the boundaries specified in the Boundary option. Angles within polyhedra will not be calculated. If the boundaries of the structure are not large enough, you may not get a complete set of bonds and angles on any given atom. Specifying the Default Unit Cell boundary option will not guarantee that you get a complete set, unless you select the third suboption in that dialog, which completes the coordination of all atoms in the unit cell.
Bond lengths and angles about any input atom can can be obtained immediately with the Coordination button in the Input Atoms dialog (Input1 menu).