| asymmetric_unit_cell | headline - file type specifier |
| [cell] 4.9134 4.9134 5.4053 90 90 120 | cell parameters: a b c [Angstrom] alpha beta gamma [deg] |
| [natom] 2 | number of atoms |
| [nbond] 1 0.2 | number of bonds (the second value eg:"0.2" is optional and means the allowed margin of the bondlengths) |
| [npoly] 0 | number of polyhedra |
| [space_group] 154 1 | space group number & setting |
| [title] Si-O2 (quartz) | title for screen and printing |
| [atoms] | start mark for atom data section |
| SI 14 0.5
0.5 0 O 8 0.4141 0.2681 0.7855 |
atom_label
atomic_number x y z (shell number) In the sixth column an extra number can be specified. I called it shell number, since I use it to switch on/off different shells in a big cluster by using [VIEW] [SHELL SLECTOR] (see example file cluster.jsv) |
| [bonds] | start mark for bond pairs |
| 1 2 | atom1 atom2 . . |
| [poly] | start mark for polyhedra specification (vertex atoms) |
| [origin] | new! (optional) |
| 0.5 0.5 0 | origin shift for cell box only |
You may leave empty lines between the [..]-entries!
See also FULL_UNIT_CELL and CARTESIAN_CELL.