pyiron.atomistics.structure.atom module

class pyiron.atomistics.structure.atom.Atom(symbol='X', position=(0, 0, 0), tag=None, momentum=None, mass=None, magmom=None, charge=None, atoms=None, index=None, pse=None, element=None, **qwargs)[source]

Bases: pyiron.atomistics.structure.sparse_list.SparseArrayElement

cut_reference_to_atoms()[source]

Cut reference to atoms object.

get(name)[source]

Get name attribute, return None if not explicitely set.

property mass
property number
property position

XYZ-coordinates

set(name, value)[source]

Set name attribute to value.

property symbol
property x

X-coordinate

property y

Y-coordinate

property z

Z-coordinate

pyiron.atomistics.structure.atom.abcproperty(index)[source]

Helper function to easily create Atom ABC-property.

pyiron.atomistics.structure.atom.atomproperty(name, doc)[source]

Helper function to easily create Atom attribute property.

pyiron.atomistics.structure.atom.xyzproperty(index)[source]

Helper function to easily create Atom XYZ-property.