crystals.Atom

Container object for atomic data.

Parameters:

element (str or int) – Chemical element symbol or atomic number.
coords (array-like, shape (3,)) – Coordinates of the atom in fractional form.
lattice (Lattice or array-like, shape (3,3)) – Lattice on which the atom is positioned.
displacement (array-like or None, optional) – Atomic maximum displacement [Angs].
magmom (float, optional) – Magnetic moment. If None (default), the ground-state magnetic moment is used.
occupancy (float, optional) – Fractional occupancy. If None (default), occupancy is set to 1.0.
tag (int or None, optional) – Tag an atom with a unique identifier. Useful to keep track of atom order, for example in PWSCF output files. This is mostly for internal use.
electronic_structure (ElectronicStructure or None, optional) – Electronic orbital structure for this atom. If None (default), the ground state for this element will be used.

__init__(element: str | int | Element, coords: _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes], lattice: Lattice | _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes] | None = None, displacement: _SupportsArray[dtype[Any]] | _NestedSequence[_SupportsArray[dtype[Any]]] | bool | int | float | complex | str | bytes | _NestedSequence[bool | int | float | complex | str | bytes] | None = None, magmom: float | None = None, occupancy: float = 1.0, tag: Any | None = None, electronic_structure: ElectronicStructure | None = None, **kwargs)

Methods

`__array__`(args, *kwargs)	Returns an array [Z, x, y, z]
`__delattr__`(name, /)	Implement delattr(self, name).
`__dir__`()	Default dir() implementation.
`__eq__`(other)	Return self==value.
`__format__`(format_spec, /)	Default object formatter.
`__ge__`(value, /)	Return self>=value.
`__getattribute__`(name, /)	Return getattr(self, name).
`__gt__`(value, /)	Return self>value.
`__hash__`()	Return hash(self).
`__init__`(element, coords[, lattice, ...])
`__init_subclass__`	This method is called when a class is subclassed.
`__le__`(value, /)	Return self<=value.
`__lt__`(other)	Return self<value.
`__ne__`(value, /)	Return self!=value.
`__new__`(**kwargs)
`__reduce__`()	Helper for pickle.
`__reduce_ex__`(protocol, /)	Helper for pickle.
`__repr__`()	Return repr(self).
`__setattr__`(name, value, /)	Implement setattr(self, name, value).
`__sizeof__`()	Size of object in memory, in bytes.
`__str__`()	Return str(self).
`__subclasshook__`	Abstract classes can override this to customize issubclass().
`from_ase`(atom)	Returns an Atom instance from an ASE atom
`transform`(*matrices)	Return an Atom with fractional coordinates transformed according to symmetry operators.

Attributes

`element`
`coords_fractional`
`displacement`
`magmom`
`occupancy`
`lattice`
`electronic_structure`
`__annotations__`
`__slots__`
`atomic_number`	Atomic number
`coords_cartesian`	Real-space position of the atom on the lattice, in Angstroms.
`element_full`	Full element name, e.g.
`magnetic_moment_ground`	Ground state magnetic moment.
`mass`	Atomic mass [u]
`name`	Full element name, e.g.
`symbol`	Elemental symbol, e.g.
`valid_names`
`valid_symbols`