returns information on atoms in the crystallographic unit cell
unit_cell_info = UNITCELL(obj, idx)
The function returns information on symmetry inequivalent atoms.
Input:
obj sw class object.
idx Selects certain atoms. If undefined UNIT_CELL(obj) or
obj.UNIT_CELL returns information on all atoms. The selection
can be also done according to the atom labels, in this case
either a string of the label or cell of strings for several
labels can be given.
Output:
'unit_cell_info' is a tructure with the following fields:
r Positions of the atoms in the unit cell, in a matrix with
dimensions of [3 nAtom], in lattice units.
S Spin quantum number of the atoms, in a [1 nAtom] horizontal
vector, non-magnetic atoms have S=0.
label Label of the atom, strings in a cell with dimensions of
[1 nAtom].
color Color of the atom in a matrix with dimensions of [3 nAtom],
where every column is an 0-255 RGB color code.
Example:
...
cryst.unit_cell = unitcell(cryst,[1 3]);
The example keeps only the first and third symmetry inequivalent atoms in
cryst object.
...
cryst.unit_cell = unitcell(cryst,'O');
The example keeps only the Oxygen atoms in cryst object.
See also SW.ADDTWIN, SW.TWINQ, SW.UNIT_CELL.