Microstate
containers.atomistic.microstate.Microstates(parent)
¶
Bases: AtomeaContainer
Information that specifies the physical atomistic microstates.
atom_symbol = Data[adt.Str](store_kind=StoreKind.ARRAY, uuid='81c21a83-4b72-48c6-a576-4541b468eb90', description='Elemental symbols')
class-attribute
instance-attribute
¶
Elemental symbol based on atom_z.
atom_z = Data[adt.UInt8](store_kind=StoreKind.ARRAY, uuid='d051abd9-c815-40b1-ab2d-e7a50a2d3259', description='Atomic numbers')
class-attribute
instance-attribute
¶
The atomic number is a fundamental property of an atom and is denoted by the symbol \(Z\). It is defined as the number of protons in the nucleus of an atom. In a neutral atom, the atomic number also corresponds to the number of electrons orbiting the nucleus.
cadence = Cadence.ENSEMBLE
instance-attribute
¶
charge_net = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='6ff82a49-4666-4cbb-978a-409bfa6a511', description='Net charge')
class-attribute
instance-attribute
¶
The net charge of an atomic system is the overall charge determined by the balance between positively charged protons and negatively charged electrons.
coordinates = Data[adt.Float64](store_kind=StoreKind.ARRAY, uuid='81c7cec9-beec-4126-b6d8-91bee28951d6', description='Atomic coordinates')
class-attribute
instance-attribute
¶
Coordinates refer to the specific three-dimensional positions of particles defined using a set of Cartesian coordinates (\(x\), \(y\), \(z\)).
id = 'microstate'
instance-attribute
¶
multiplicity = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='8e3eb55a-ed81-46d3-9f34-0ea00fa8c8e4', description='Spin multiplicity')
class-attribute
instance-attribute
¶
The degeneracy or the number of possible spin states associated with a particular electronic state of a molecule. The multiplicity is denoted by the symbol \(2S+1\), where \(S\) is the total electron spin angular momentum. Here, \(S\) can take non-negative half-integer values, such as 0, ½, 1, 3/2, and so on. The multiplicity is always an integer.