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: ase.atom.Atom, pyiron.atomistics.structure.sparse_list.SparseArrayElement

Class for representing a single atom derived from the ASE atom class.

Parameters

  • symbol (str/pyiron.atomistics.structure.periodic_table.ChemcicalElement) – Symbol or elecment object

  • position (list/numpy.ndarray) – Position of atom in cartesian coordinates

  • tag (str) – Tag assigned to structure

  • momentum (float) – Momentum

  • mass (float) – Atomic mass in a.u.

  • magmom (float) – Magnetic moment in Bohn Magneton

  • charge (float) – Charge in e

  • atoms (ase.atoms.Atoms) – Assigned atoms

  • index (int) – Assigned index

atoms
data
index
property mass

Gives the atomic mass of the atom

Returns

The atomic mass in a.u.

Return type

float

property number

The atomic number of the atom

Returns

The atomic number according to the periodic table

Return type

int

property symbol

The chemical symbol of the atom

Returns

The chemical symbol of the atom

Return type

str

pyiron.atomistics.structure.atom.ase_to_pyiron(ase_obj)[source]

Convert an ase.atom.Atom object to its equivalent pyiron structure

Parameters

ase_obj (ase.atom.Atom) – The ase atoms instance to convert

Returns

The equivalent pyiron Atom

Return type

pyiron.atomistics.structure.atom.Atom