Sb - Save in a box running across adjacent cells

This option allows you to save atomic positions that fit into a box of your choice The box may run across several adjacent cells, in which case equivalent atoms will also be chosen. The menu:

............MENU for XYZ-in-a-box writer .............

......... Change these parameters if necessary:.......

Cp. The box center is at: ( 0.00000, 0.00000, 0.00000)

Directions of the box sides are fixed along:

        1 < 1.00000, 0.00000, 0.00000 >

        2 < 0.00000, 1.00000, 0.00000 >

        3 < 0.00000, 0.00000, 1.00000 >

L. Lengths of the box sides (in A) are: 1.00000 1.00000 1.00000

Ca. Calculate atomic positions

W. Write atoms into <geom_box.xyz> file

---- G e n e r a l s e t t i n g s -----

An. Coordinates are specified in: <Angstroms>

Co. Show current atomic positions in fractional/Cartesian

XY. Use the following format for <geom_box.xyz> file: Xmol

Hs. H atoms to be added to <geom_box.xyz> file: NO

cT. Centre of a triangle of points/atoms

mD. Middle distance between two points/atoms

--- L e a v e t h e m e n u -------

Q. Return to the previous menu

---> Choose the item and press ENTER:

You can:

• Cp - choose the box centre
• L - lengths of the box sides
• Ca - when L and Cp are chosen, this options will calculate all atomic positions that will fit into the box (inclusing images of the cell atoms)
• At - appears when Ca has been done; you can preview all atoms that were found fit into the box
• W - will write atoms into a geom_box.xyz file

The menu has a little calculator built in to help in choosing the box centre between atoms:

• cT - will calculate the centre of a triangle of points/atoms
• mD - will calculate the middle distance between two points/atoms