Python Geometry

The Geometry object is a class containing coordinates of atomic elements. For each atom attached to the geometry an Atom object is attached. Also the Geometry class enherits a multitude of the SuperCell class which enables a unified class to contain information about a full simulation cell.

Creating a geometry

The simplest way to create a Geometry is

geom = sids.Geometry([[0,0,0],[1,1,1]])

which is a 2-atom Geometry with atoms located at origo and another shifted by 1 Å along each Cartesian coordinate.