mat3ra-esse 2025.8.20.post0__py3-none-any.whl → 2025.10.8.post0__py3-none-any.whl

mat3ra/esse/models/property/base.py

@@ -5,16 +5,1447 @@
 from __future__ import annotations
 
 from enum import Enum
-from typing import Any, Dict, List, Optional
+from typing import Any, Dict, List, Optional, Union
 
-from pydantic import BaseModel, Field
+from pydantic import BaseModel, Field, RootModel, constr
 
-from .The_source_of_a_property import (
-    field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc,
-)
+
+class Name(Enum):
+    ionization_potential = "ionization_potential"
+
+
+class Units(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class IonizationPotentialElementalPropertySchema(BaseModel):
+    name: Name
+    units: Units
+    value: float
+
+
+class Name31(Enum):
+    valence_band_offset = "valence_band_offset"
+
+
+class Units19(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ValenceBandOffsetPropertySchema(BaseModel):
+    name: Name31
+    units: Union[Units, Units19]
+    value: float
+
+
+class Name32(Enum):
+    zero_point_energy = "zero_point_energy"
+
+
+class Units20(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units21(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ZeroPointEnergyPropertySchema(BaseModel):
+    name: Name32
+    units: Union[Units20, Units21]
+    value: float
+
+
+class Name33(Enum):
+    pressure = "pressure"
+
+
+class Units22(Enum):
+    kbar = "kbar"
+    pa = "pa"
+
+
+class PressurePropertySchema(BaseModel):
+    name: Name33
+    units: Units22
+    value: float
+
+
+class Name34(Enum):
+    reaction_energy_barrier = "reaction_energy_barrier"
+
+
+class Units23(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units24(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ReactionEnergyBarrierPropertySchema(BaseModel):
+    name: Name34
+    units: Union[Units23, Units24]
+    value: float
+
+
+class Name35(Enum):
+    surface_energy = "surface_energy"
+
+
+class Units25(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units26(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class SurfaceEnergyPropertySchema(BaseModel):
+    name: Name35
+    units: Union[Units25, Units26]
+    value: float
+
+
+class Name36(Enum):
+    total_energy = "total_energy"
+
+
+class Units27(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units28(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class TotalEnergyPropertySchema(BaseModel):
+    name: Name36
+    units: Union[Units27, Units28]
+    value: float
+
+
+class Name37(Enum):
+    total_force = "total_force"
+
+
+class Units29(Enum):
+    eV_bohr = "eV/bohr"
+    eV_angstrom = "eV/angstrom"
+    Ry_a_u_ = "Ry/a.u."
+    newton = "newton"
+    kg_m_s_2 = "kg*m/s^2"
+    eV_a_u_ = "eV/a.u."
+
+
+class TotalForcesPropertySchema(BaseModel):
+    name: Name37
+    units: Units29
+    value: float
+
+
+class Name38(Enum):
+    electron_affinity = "electron_affinity"
+
+
+class Units30(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units31(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class ElectronAffinityPropertySchema(BaseModel):
+    name: Name38
+    units: Union[Units30, Units31]
+    value: float
+
+
+class Name39(Enum):
+    fermi_energy = "fermi_energy"
+
+
+class Units32(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units33(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class FermiEnergyPropertySchema(BaseModel):
+    name: Name39
+    units: Union[Units32, Units33]
+    value: float
+
+
+class Name40(Enum):
+    formation_energy = "formation_energy"
+
+
+class Units34(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units35(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class FormationEnergyPropertySchema(BaseModel):
+    name: Name40
+    units: Union[Units34, Units35]
+    value: float
+
+
+class Name41(Enum):
+    ionization_potential = "ionization_potential"
+
+
+class Units36(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class Units37(Enum):
+    eV_A_2 = "eV/A^2"
+
+
+class IonizationPotentialScalarPropertySchema(BaseModel):
+    name: Name41
+    units: Union[Units36, Units37]
+    value: float
+
+
+class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
+    root: List[float] = Field(..., title="array of 3 number elements schema")
+
+
+class Name42(Enum):
+    stress_tensor = "stress_tensor"
+
+
+class Units38(Enum):
+    kbar = "kbar"
+    pa = "pa"
+
+
+class StressTensorPropertySchema(BaseModel):
+    value: List[ArrayOf3NumberElementsSchema] = Field(..., max_length=3, min_length=3, title="matrix 3x3 schema")
+    name: Name42
+    units: Units38
+
+
+class Name43(Enum):
+    band_gaps = "band_gaps"
 
 
 class Type(Enum):
+    direct = "direct"
+    indirect = "indirect"
+
+
+class Units39(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class BandGapSchema(BaseModel):
+    kpointConduction: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    kpointValence: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    eigenvalueConduction: Optional[float] = None
+    """
+    eigenvalue at k-point in conduction band
+    """
+    eigenvalueValence: Optional[float] = None
+    """
+    eigenvalue at k-point in valence band
+    """
+    spin: Optional[float] = None
+    type: Type
+    units: Optional[Units39] = None
+    value: float
+
+
+class Eigenvalue(BaseModel):
+    spin: Optional[float] = None
+    energies: Optional[List] = None
+    occupations: Optional[List] = None
+
+
+class Eigenvalue2(BaseModel):
+    kpoint: Optional[List[float]] = Field(None, max_length=3, min_length=3, title="kpoint schema")
+    """
+    A k-point is a point in reciprocal space of a crystal.
+    """
+    weight: Optional[float] = None
+    eigenvalues: Optional[List[Eigenvalue]] = None
+
+
+class BandGapsPropertySchema(BaseModel):
+    name: Name43
+    values: List[BandGapSchema]
+    eigenvalues: Optional[List[Eigenvalue2]] = None
+
+
+class Label(Enum):
+    kpoints = "kpoints"
+
+
+class Units40(Enum):
+    crystal = "crystal"
+    cartesian = "cartesian"
+
+
+class AxisSchema(BaseModel):
+    label: Label
+    """
+    label of an axis object
+    """
+    units: Optional[Units40] = "crystal"
+    """
+    units for an axis
+    """
+
+
+class Label5(Enum):
+    energy = "energy"
+
+
+class Units41(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class AxisSchema8(BaseModel):
+    label: Label5
+    """
+    label of an axis object
+    """
+    units: Optional[Units41] = None
+    """
+    units for an axis
+    """
+
+
+class Name44(Enum):
+    band_structure = "band_structure"
+
+
+class SpinEnum(Enum):
+    number_0_5 = 0.5
+    number__0_5 = -0.5
+
+
+class BandStructurePropertySchema(BaseModel):
+    xAxis: AxisSchema = Field(..., title="axis schema")
+    yAxis: AxisSchema8 = Field(..., title="axis schema")
+    name: Name44
+    spin: List[SpinEnum]
+    """
+    spin of each band
+    """
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Label6(Enum):
+    qpoints = "qpoints"
+
+
+class Units42(Enum):
+    crystal = "crystal"
+    cartesian = "cartesian"
+
+
+class AxisSchema9(BaseModel):
+    label: Label6
+    """
+    label of an axis object
+    """
+    units: Optional[Units42] = "crystal"
+    """
+    units for an axis
+    """
+
+
+class Label7(Enum):
+    frequency = "frequency"
+
+
+class Units43(Enum):
+    cm_1 = "cm-1"
+    THz = "THz"
+    meV = "meV"
+
+
+class AxisSchema10(BaseModel):
+    label: Label7
+    """
+    label of an axis object
+    """
+    units: Optional[Units43] = None
+    """
+    units for an axis
+    """
+
+
+class Name45(Enum):
+    phonon_dispersions = "phonon_dispersions"
+
+
+class PhononBandStructurePropertySchema(BaseModel):
+    xAxis: AxisSchema9 = Field(..., title="axis schema")
+    yAxis: AxisSchema10 = Field(..., title="axis schema")
+    name: Name45
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Name46(Enum):
+    temperature_entropy = "temperature_entropy"
+
+
+class ScalarSchema(BaseModel):
+    name: Optional[Name46] = None
+    value: float
+
+
+class Name47(Enum):
+    harris_foulkes = "harris_foulkes"
+
+
+class ScalarSchema5(BaseModel):
+    name: Optional[Name47] = None
+    value: float
+
+
+class Name48(Enum):
+    smearing = "smearing"
+
+
+class ScalarSchema6(BaseModel):
+    name: Optional[Name48] = None
+    value: float
+
+
+class Name49(Enum):
+    one_electron = "one_electron"
+
+
+class ScalarSchema7(BaseModel):
+    name: Optional[Name49] = None
+    value: float
+
+
+class Name50(Enum):
+    hartree = "hartree"
+
+
+class ScalarSchema8(BaseModel):
+    name: Optional[Name50] = None
+    value: float
+
+
+class Name51(Enum):
+    exchange = "exchange"
+
+
+class ScalarSchema9(BaseModel):
+    name: Optional[Name51] = None
+    value: float
+
+
+class Name52(Enum):
+    exchange_correlation = "exchange_correlation"
+
+
+class ScalarSchema10(BaseModel):
+    name: Optional[Name52] = None
+    value: float
+
+
+class Name53(Enum):
+    ewald = "ewald"
+
+
+class ScalarSchema11(BaseModel):
+    name: Optional[Name53] = None
+    value: float
+
+
+class Name54(Enum):
+    alphaZ = "alphaZ"
+
+
+class ScalarSchema12(BaseModel):
+    name: Optional[Name54] = None
+    value: float
+
+
+class Name55(Enum):
+    atomic_energy = "atomic_energy"
+
+
+class ScalarSchema13(BaseModel):
+    name: Optional[Name55] = None
+    value: float
+
+
+class Name56(Enum):
+    eigenvalues = "eigenvalues"
+
+
+class ScalarSchema14(BaseModel):
+    name: Optional[Name56] = None
+    value: float
+
+
+class Name57(Enum):
+    PAW_double_counting_correction_2 = "PAW_double-counting_correction_2"
+
+
+class ScalarSchema15(BaseModel):
+    name: Optional[Name57] = None
+    value: float
+
+
+class Name58(Enum):
+    PAW_double_counting_correction_3 = "PAW_double-counting_correction_3"
+
+
+class ScalarSchema16(BaseModel):
+    name: Optional[Name58] = None
+    value: float
+
+
+class Name59(Enum):
+    hartree_fock = "hartree_fock"
+
+
+class ScalarSchema17(BaseModel):
+    name: Optional[Name59] = None
+    value: float
+
+
+class Name60(Enum):
+    total_energy_contributions = "total_energy_contributions"
+
+
+class Units44(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class TotalEnergyContributionsPropertySchema(BaseModel):
+    temperatureEntropy: Optional[ScalarSchema] = Field(None, title="scalar schema")
+    """
+    product of temperature and configurational entropy
+    """
+    harris_foulkes: Optional[ScalarSchema5] = Field(None, title="scalar schema")
+    """
+    non self-consitent energy based on an input charge density
+    """
+    smearing: Optional[ScalarSchema6] = Field(None, title="scalar schema")
+    """
+    smearing energy
+    """
+    one_electron: Optional[ScalarSchema7] = Field(None, title="scalar schema")
+    """
+    kinetic + pseudopotential energy
+    """
+    hartree: Optional[ScalarSchema8] = Field(None, title="scalar schema")
+    """
+    energy due to coulomb potential
+    """
+    exchange: Optional[ScalarSchema9] = Field(None, title="scalar schema")
+    """
+    exchange energy
+    """
+    exchange_correlation: Optional[ScalarSchema10] = Field(None, title="scalar schema")
+    """
+    exchange and correlation energy per particle
+    """
+    ewald: Optional[ScalarSchema11] = Field(None, title="scalar schema")
+    """
+    summation of interaction energies at long length scales due to coloumbic interactions
+    """
+    alphaZ: Optional[ScalarSchema12] = Field(None, title="scalar schema")
+    """
+    divergent electrostatic ion interaction in compensating electron gas
+    """
+    atomicEnergy: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    """
+    kinetic energy of wavefunctions in the atomic limit
+    """
+    eigenvalues: Optional[ScalarSchema14] = Field(None, title="scalar schema")
+    """
+    sum of one electron energies of kinetic, electrostatic, and exchange correlation
+    """
+    PAWDoubleCounting2: Optional[ScalarSchema15] = Field(None, title="scalar schema")
+    """
+    double counting correction 2
+    """
+    PAWDoubleCounting3: Optional[ScalarSchema16] = Field(None, title="scalar schema")
+    """
+    double counting correction 3
+    """
+    hartreeFock: Optional[ScalarSchema17] = Field(None, title="scalar schema")
+    """
+    hartree-fock contribution
+    """
+    name: Name60
+    units: Optional[Units44] = None
+
+
+class Label8(Enum):
+    frequency = "frequency"
+    wavenumber = "wavenumber"
+
+
+class Units45(Enum):
+    cm_1 = "cm-1"
+    THz = "THz"
+    meV = "meV"
+
+
+class AxisSchema11(BaseModel):
+    label: Label8
+    """
+    label of an axis object
+    """
+    units: Optional[Units45] = None
+    """
+    units for an axis
+    """
+
+
+class Label9(Enum):
+    Intensity = "Intensity"
+    Absorbance = "Absorbance"
+    Absorption_coefficient = "Absorption coefficient"
+
+
+class Units46(Enum):
+    field_debye_angstrom__2 = "(debye/angstrom)^2"
+    km_mol = "km/mol"
+    m_mol = "m/mol"
+    a_u_ = "a.u."
+
+
+class AxisSchema12(BaseModel):
+    label: Label9
+    """
+    label of an axis object
+    """
+    units: Optional[Units46] = None
+    """
+    units for an axis
+    """
+
+
+class Name61(Enum):
+    vibrational_spectrum = "vibrational_spectrum"
+
+
+class VibrationalSpectrumPropertySchema(BaseModel):
+    xAxis: AxisSchema11 = Field(..., title="axis schema")
+    yAxis: AxisSchema12 = Field(..., title="axis schema")
+    name: Name61
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Label10(Enum):
+    frequency = "frequency"
+
+
+class Units47(Enum):
+    cm_1 = "cm-1"
+    THz = "THz"
+    meV = "meV"
+
+
+class AxisSchema13(BaseModel):
+    label: Label10
+    """
+    label of an axis object
+    """
+    units: Optional[Units47] = None
+    """
+    units for an axis
+    """
+
+
+class Label11(Enum):
+    Phonon_DOS = "Phonon DOS"
+
+
+class Units48(Enum):
+    states_cm_1 = "states/cm-1"
+    states_THz = "states/THz"
+    states_meV = "states/meV"
+
+
+class AxisSchema14(BaseModel):
+    label: Label11
+    """
+    label of an axis object
+    """
+    units: Optional[Units48] = None
+    """
+    units for an axis
+    """
+
+
+class Name62(Enum):
+    phonon_dos = "phonon_dos"
+
+
+class PhononDensityOfStatesPropertySchema(BaseModel):
+    xAxis: AxisSchema13 = Field(..., title="axis schema")
+    yAxis: AxisSchema14 = Field(..., title="axis schema")
+    name: Name62
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Label12(Enum):
+    z_coordinate = "z coordinate"
+
+
+class AxisSchema15(BaseModel):
+    label: Label12
+    """
+    label of an axis object
+    """
+    units: Optional[str] = None
+    """
+    units for an axis
+    """
+
+
+class Label13(Enum):
+    energy = "energy"
+
+
+class Units49(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class AxisSchema16(BaseModel):
+    label: Label13
+    """
+    label of an axis object
+    """
+    units: Optional[Units49] = None
+    """
+    units for an axis
+    """
+
+
+class Name63(Enum):
+    potential_profile = "potential_profile"
+
+
+class PotentialProfilePropertySchema(BaseModel):
+    xAxis: AxisSchema15 = Field(..., title="axis schema")
+    yAxis: AxisSchema16 = Field(..., title="axis schema")
+    name: Name63
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Label14(Enum):
+    reaction_coordinate = "reaction coordinate"
+
+
+class AxisSchema17(BaseModel):
+    label: Label14
+    """
+    label of an axis object
+    """
+    units: Optional[str] = None
+    """
+    units for an axis
+    """
+
+
+class Label15(Enum):
+    energy = "energy"
+
+
+class AxisSchema18(BaseModel):
+    label: Label15
+    """
+    label of an axis object
+    """
+    units: Optional[Units49] = None
+    """
+    units for an axis
+    """
+
+
+class Name64(Enum):
+    reaction_energy_profile = "reaction_energy_profile"
+
+
+class ReactionEnergyProfilePropertySchema(BaseModel):
+    xAxis: AxisSchema17 = Field(..., title="axis schema")
+    yAxis: AxisSchema18 = Field(..., title="axis schema")
+    name: Name64
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class AxisSchema19(BaseModel):
+    label: Label15
+    """
+    label of an axis object
+    """
+    units: Optional[Units49] = None
+    """
+    units for an axis
+    """
+
+
+class Label17(Enum):
+    density_of_states = "density of states"
+
+
+class Units52(Enum):
+    states_unitcell = "states/unitcell"
+
+
+class AxisSchema20(BaseModel):
+    label: Label17
+    """
+    label of an axis object
+    """
+    units: Optional[Units52] = None
+    """
+    units for an axis
+    """
+
+
+class Name65(Enum):
+    density_of_states = "density_of_states"
+
+
+class Spin(Enum):
+    number_0_5 = 0.5
+    number__0_5 = -0.5
+
+
+class LegendItem(BaseModel):
+    element: Optional[str] = None
+    """
+    chemical element
+    """
+    index: Optional[int] = None
+    """
+    index inside sub-array of atoms of the same element type
+    """
+    electronicState: Optional[constr(pattern=r"^([1-5]{1})?(s|p|d|f|g).*$")] = None
+    """
+    electronic character and shell of PDOS, such as `1s` or `s`, or `total`
+    """
+    spin: Optional[Spin] = None
+    """
+    spin of the electronic state
+    """
+
+
+class DensityOfStatesPropertySchema(BaseModel):
+    xAxis: AxisSchema19 = Field(..., title="axis schema")
+    yAxis: AxisSchema20 = Field(..., title="axis schema")
+    name: Name65
+    legend: List[LegendItem]
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Name66(Enum):
+    dielectric_tensor = "dielectric_tensor"
+
+
+class Part(Enum):
+    real = "real"
+    imaginary = "imaginary"
+
+
+class DielectricTensor(BaseModel):
+    part: Part
+    """
+    Real or imaginary part of the dielectric tensor component
+    """
+    spin: Optional[float] = None
+    frequencies: List[float]
+    """
+    Frequencies
+    """
+    components: List[List[float]]
+    """
+    Matrix with 3 columns, e.g. x, y, z
+    """
+
+
+class DielectricTensorPropertySchema(BaseModel):
+    name: Name66
+    values: List[DielectricTensor]
+
+
+class Name67(Enum):
+    file_content = "file_content"
+
+
+class Filetype(Enum):
+    image = "image"
+    text = "text"
+    csv = "csv"
+
+
+class ObjectStorageContainerData(BaseModel):
+    CONTAINER: Optional[str] = None
+    """
+    Object storage container for the file
+    """
+    NAME: Optional[str] = None
+    """
+    Name of the file inside the object storage bucket
+    """
+    PROVIDER: Optional[str] = None
+    """
+    Object storage provider
+    """
+    REGION: Optional[str] = None
+    """
+    Region for the object container specified in Container
+    """
+    SIZE: Optional[int] = None
+    """
+    Size of the file in bytes
+    """
+    TIMESTAMP: Optional[str] = None
+    """
+    Unix timestamp showing when the file was last modified
+    """
+
+
+class FileContentPropertySchema(BaseModel):
+    name: Name67
+    filetype: Filetype
+    """
+    What kind of file this is, e.g. image / text
+    """
+    objectData: ObjectStorageContainerData = Field(..., title="Object Storage Container Data")
+    pathname: Optional[str] = None
+    """
+    Relative path to the directory that contains the file.
+    """
+    basename: Optional[str] = None
+    """
+    Basename of the file
+    """
+
+
+class Name68(Enum):
+    hubbard_u = "hubbard_u"
+
+
+class Units53(Enum):
+    eV = "eV"
+
+
+class AtomicDataPerOrbitalNumeric(BaseModel):
+    id: int
+    """
+    Site number or index in the lattice
+    """
+    atomicSpecies: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co1, Mn
+    """
+    orbitalName: constr(pattern=r"^[1-7][sSpPdDfF]$")
+    value: float
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """
+
+
+class HubbardUParametersPropertySchema(BaseModel):
+    name: Name68
+    units: Units53
+    values: List[AtomicDataPerOrbitalNumeric]
+
+
+class Name69(Enum):
+    hubbard_v = "hubbard_v"
+
+
+class AtomicDataPerOrbitalPairNumeric(BaseModel):
+    id: int
+    """
+    Site number or index in the lattice
+    """
+    id2: int
+    """
+    Site number or index in the lattice of second site
+    """
+    atomicSpecies: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co1, Mn
+    """
+    atomicSpecies2: constr(pattern=r"^[a-zA-Z]{1,2}[\d+]?$")
+    """
+    Example: Co2, O
+    """
+    orbitalName: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    orbitalName2: Optional[constr(pattern=r"^[1-7][sSpPdDfF]$")] = None
+    distance: Optional[float] = None
+    """
+    Distance between two sites in Bohr.
+    """
+    value: float
+    """
+    Value related to a specific property, e.g., Hubbard U, V etc.
+    """
+
+
+class HubbardVParametersPropertySchema(BaseModel):
+    name: Name69
+    units: Units53
+    values: List[AtomicDataPerOrbitalPairNumeric]
+
+
+class Name70(Enum):
+    hubbard_v_nn = "hubbard_v_nn"
+
+
+class HubbardVNNParametersPropertySchema(BaseModel):
+    name: Name70
+    units: Units53
+    values: List[AtomicDataPerOrbitalPairNumeric]
+
+
+class Label18(Enum):
+    z_coordinate = "z coordinate"
+
+
+class Units56(Enum):
+    km = "km"
+    m = "m"
+    cm = "cm"
+    mm = "mm"
+    um = "um"
+    nm = "nm"
+    angstrom = "angstrom"
+    a_u_ = "a.u."
+    bohr = "bohr"
+    pm = "pm"
+
+
+class AxisSchema21(BaseModel):
+    label: Label18
+    """
+    label of an axis object
+    """
+    units: Optional[Units56] = None
+    """
+    units for an axis
+    """
+
+
+class Label19(Enum):
+    energy = "energy"
+
+
+class Units57(Enum):
+    kJ_mol = "kJ/mol"
+    eV = "eV"
+    J_mol = "J/mol"
+    hartree = "hartree"
+    cm_1 = "cm-1"
+    Ry = "Ry"
+    eV_atom = "eV/atom"
+
+
+class AxisSchema22(BaseModel):
+    label: Label19
+    """
+    label of an axis object
+    """
+    units: Optional[Units57] = None
+    """
+    units for an axis
+    """
+
+
+class Name71(Enum):
+    average_potential_profile = "average_potential_profile"
+
+
+class AveragePotentialProfilePropertySchema(BaseModel):
+    xAxis: AxisSchema21 = Field(..., title="axis schema")
+    yAxis: AxisSchema22 = Field(..., title="axis schema")
+    name: Name71
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Label20(Enum):
+    z_coordinate = "z coordinate"
+
+
+class AxisSchema23(BaseModel):
+    label: Label20
+    """
+    label of an axis object
+    """
+    units: Optional[str] = None
+    """
+    units for an axis
+    """
+
+
+class Label21(Enum):
+    charge_density = "charge density"
+
+
+class Units58(Enum):
+    e_A = "e/A"
+
+
+class AxisSchema24(BaseModel):
+    label: Label21
+    """
+    label of an axis object
+    """
+    units: Optional[Units58] = None
+    """
+    units for an axis
+    """
+
+
+class Name72(Enum):
+    charge_density_profile = "charge_density_profile"
+
+
+class ChargeDensityProfilePropertySchema(BaseModel):
+    xAxis: AxisSchema23 = Field(..., title="axis schema")
+    yAxis: AxisSchema24 = Field(..., title="axis schema")
+    name: Name72
+    xDataArray: List[Union[float, List[float]]]
+    """
+    array containing values of x Axis
+    """
+    yDataSeries: List[List[float]] = Field(..., title="1 dimension data series schema")
+
+
+class Name73(Enum):
+    magnetic_moments = "magnetic_moments"
+
+
+class AtomicVectorSchema(BaseModel):
+    value: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class Units59(Enum):
+    uB = "uB"
+
+
+class MagneticMomentsPropertySchema(BaseModel):
+    name: Name73
+    values: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema")
+    units: Units59
+
+
+class Name74(Enum):
+    atomic_forces = "atomic_forces"
+
+
+class Units60(Enum):
+    eV_bohr = "eV/bohr"
+    eV_angstrom = "eV/angstrom"
+    Ry_a_u_ = "Ry/a.u."
+    newton = "newton"
+    kg_m_s_2 = "kg*m/s^2"
+    eV_a_u_ = "eV/a.u."
+
+
+class AtomicForcesPropertySchema(BaseModel):
+    name: Name74
+    values: List[AtomicVectorSchema] = Field(..., title="atomic vectors schema")
+    units: Units60
+
+
+class Name75(Enum):
+    atomic_constraints = "atomic_constraints"
+
+
+class AtomicConstraintSchema(BaseModel):
+    value: List[bool] = Field(..., title="vector boolean 3d schema")
+    """
+    value of this entry
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class AtomicConstraintsPropertySchema(BaseModel):
+    name: Name75
+    values: List[AtomicConstraintSchema] = Field(..., title="atomic constraints schema")
+    """
+    atomic constraints schema
+    """
+
+
+class Name76(Enum):
+    functional_group = "functional_group"
+
+
+class ObjectWithId(BaseModel):
+    isConnector: Optional[bool] = None
+    """
+    whether atom connects to atoms outside of functional group.
+    """
+    id: int
+    """
+    integer id of this entry
+    """
+
+
+class FunctionalGroupPatternSchema(BaseModel):
+    name: Name76
+    atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
+    """
+    array of objects containing integer id each
+    """
+    SMARTS: Optional[str] = None
+    """
+    SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification
+    """
+
+
+class Name77(Enum):
+    ring = "ring"
+
+
+class RingPatternSchema(BaseModel):
+    name: Name77
+    atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
+    """
+    array of objects containing integer id each
+    """
+    isAromatic: Optional[bool] = None
+
+
+class Name78(Enum):
+    special_bond = "special_bond"
+
+
+class SpecialBondPatternSchema(BaseModel):
+    name: Name78
+    atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
+    """
+    array of objects containing integer id each
+    """
+
+
+class Name79(Enum):
+    convergence_electronic = "convergence_electronic"
+
+
+class Units61(Enum):
+    eV = "eV"
+    Ry = "Ry"
+    hartree = "hartree"
+
+
+class ConvergenceElectronicPropertySchema(BaseModel):
+    name: Name79
+    units: Units61
+    data: List[List[float]]
+
+
+class Name80(Enum):
+    convergence_ionic = "convergence_ionic"
+
+
+class Units62(Enum):
+    eV = "eV"
+
+
+class Units63(Enum):
+    eV = "eV"
+    Ry = "Ry"
+    hartree = "hartree"
+
+
+class Electronic(BaseModel):
+    units: Optional[Units63] = None
+    """
+    units for force tolerance
+    """
+    data: Optional[List[float]] = None
+
+
+class Datum(BaseModel):
+    energy: float
+    """
+    converged electronic energy for this structure (last in `electronic`)
+    """
+    structure: Optional[Dict[str, Any]] = None
+    """
+    TODO: structural information at each step to be here
+    """
+    electronic: Optional[Electronic] = None
+    """
+    data about electronic at this ionic step
+    """
+
+
+class ConvergenceIonicPropertySchema(BaseModel):
+    name: Name80
+    tolerance: Optional[Any] = None
+    """
+    for ionic convergence tolerance shows force tolerance
+    """
+    units: Units62
+    """
+    units for force tolerance
+    """
+    data: List[Datum]
+    """
+    energetic and structural information
+    """
+
+
+class Info(BaseModel):
+    jobId: str
+    """
+    Job's identity
+    """
+    unitId: str
+    """
+    Id of the unit that extracted the result
+    """
+
+
+class Type5(Enum):
     experiment = "experiment"
 
 
@@ -55,7 +1486,7 @@ class LocationSchema(BaseModel):
     """
 
 
-class Type5(Enum):
+class Type6(Enum):
     literature = "literature"
 
 
@@ -65,7 +1496,7 @@ class PagesSchema(BaseModel):
 
 
 class LiteratureReferenceSchema(BaseModel):
-    type: Optional[Type5] = None
+    type: Optional[Type6] = None
     doi: Optional[str] = None
     """
     Digital Object Identifier of the reference.
@@ -125,7 +1556,7 @@ class LiteratureReferenceSchema(BaseModel):
 
 
 class InfoForCharacteristicObtainedByExperiment(BaseModel):
-    type: Optional[Type] = None
+    type: Optional[Type5] = None
     authors: List[ExperimentAuthorSchema]
     """
     experiment authors
@@ -154,12 +1585,24 @@ class InfoForCharacteristicObtainedByExperiment(BaseModel):
     """
 
 
+class PropertySourceSchema(BaseModel):
+    type: Optional[str] = None
+    """
+    Type of the material property's source.
+    """
+    url: Optional[str] = None
+    """
+    Internet address of the reference.
+    """
+    info: Union[Info, InfoForCharacteristicObtainedByExperiment]
+
+
 class SystemTag(Enum):
     isRefined = "isRefined"
     isBest = "isBest"
 
 
-class SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
+class PropertyBaseSchema(BaseModel):
     slug: Optional[str] = None
     """
     property slug, e.g. total_energy
@@ -168,14 +1611,49 @@ class SchemaOfBaseMaterialSPreliminaryProperty(BaseModel):
     """
     property group, e.g. qe:dft:gga:pbe
     """
-    data: Dict[str, Any]
+    data: Union[
+        IonizationPotentialElementalPropertySchema,
+        ValenceBandOffsetPropertySchema,
+        ZeroPointEnergyPropertySchema,
+        PressurePropertySchema,
+        ReactionEnergyBarrierPropertySchema,
+        SurfaceEnergyPropertySchema,
+        TotalEnergyPropertySchema,
+        TotalForcesPropertySchema,
+        ElectronAffinityPropertySchema,
+        FermiEnergyPropertySchema,
+        FormationEnergyPropertySchema,
+        IonizationPotentialScalarPropertySchema,
+        StressTensorPropertySchema,
+        BandGapsPropertySchema,
+        BandStructurePropertySchema,
+        PhononBandStructurePropertySchema,
+        TotalEnergyContributionsPropertySchema,
+        VibrationalSpectrumPropertySchema,
+        PhononDensityOfStatesPropertySchema,
+        PotentialProfilePropertySchema,
+        ReactionEnergyProfilePropertySchema,
+        DensityOfStatesPropertySchema,
+        DielectricTensorPropertySchema,
+        FileContentPropertySchema,
+        HubbardUParametersPropertySchema,
+        HubbardVParametersPropertySchema,
+        HubbardVNNParametersPropertySchema,
+        AveragePotentialProfilePropertySchema,
+        ChargeDensityProfilePropertySchema,
+        MagneticMomentsPropertySchema,
+        AtomicForcesPropertySchema,
+        AtomicConstraintsPropertySchema,
+        FunctionalGroupPatternSchema,
+        RingPatternSchema,
+        SpecialBondPatternSchema,
+        ConvergenceElectronicPropertySchema,
+        ConvergenceIonicPropertySchema,
+    ]
     """
     container of the information, specific to each property
     """
-    source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field(
-        ...,
-        title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.",
-    )
+    source: PropertySourceSchema = Field(..., title="Property source schema")
     exabyteId: Optional[List[str]] = None
     """
     Id of the corresponding item in the entity bank that this property is obtained for