Optional
bondsbonds in structures given as [i, j, order]
, where
i
, j
, and order
are integers. i
and j
are the indices of
the atoms bonded together, and order
is the bond order, which can be
1 (for single bonds) or 2 (for double bonds) or 3 (for triple bonds)
Optional
cellUnit cell of the system, given as [ax ay az bx by bz cx cy cz]
, where
a, b, and c are the unit cell vectors. All values should be
expressed in Angströms.
Names of all atoms in the structure
Optional
shapespossible shapes to display, multiple groups of shapes with different names are allowed
dictionary containing shape data
Number of atoms in the structure
x position (cartesian coordinate) of all atoms in the structure
This array should have the same size as Structure.names, and contain values expressed in Angströms.
y position (cartesian coordinate) of all atoms in the structure
This array should have the same size as Structure.names, and contain values expressed in Angströms.
z position (cartesian coordinate) of all atoms in the structure
This array should have the same size as Structure.names, and contain values expressed in Angströms.
A single atomic structure