System
schemas.atomistic.system.SystemSchema
¶
Bases: BaseModel, YamlIO
Information that specifies the physical atomistic system.
atom_symbol: Annotated[list[str] | None, {cadence: ensemble, uuid: '81c21a83-4b72-48c6-a576-4541b468eb90'}] = Field(default=None)
class-attribute
instance-attribute
¶
atom_z: Annotated[npt.NDArray[np.uint8] | None, {cadence: ensemble, uuid: 'd051abd9-c815-40b1-ab2d-e7a50a2d3259'}] = Field(default=None)
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: ensemble
UUID: d051abd9-c815-40b1-ab2d-e7a50a2d3259
charge_net: Annotated[int | None, {cadence: molecule, uuid: '6ff82a49-4666-4cbb-978a-409bfa6a511'}] = Field(default=None)
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.
Cadence: molecule
UUID: 6ff82a49-4666-4cbb-978a-409bfa6a511
coordinates: Annotated[npt.NDArray[np.float64 | np.float32] | None, {cadence: molecule, uuid: '81c7cec9-beec-4126-b6d8-91bee28951d6'}] = Field(default=None)
class-attribute
instance-attribute
¶
Coordinates refer to the specific three-dimensional positions of particles defined using a set of Cartesian coordinates (\(x\), \(y\), \(z\)).
Cadence: molecule
UUID: 81c7cec9-beec-4126-b6d8-91bee28951d6
model_config = ConfigDict(arbitrary_types_allowed=True)
class-attribute
instance-attribute
¶
multiplicity: Annotated[int | None, {cadence: molecule, uuid: '8e3eb55a-ed81-46d3-9f34-0ea00fa8c8e4'}] = Field(default=None)
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.
Cadence: molecule
UUID: 8e3eb55a-ed81-46d3-9f34-0ea00fa8c8e4