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.