Draft pydantic model for Chemical JSON (cjson)

chemicaljson.py

from __future__ import annotations

from typing import List, Optional

from pydantic import BaseModel, Field

# todo:
# - double-check open-spin systems
# - other suggestions


class Elements(BaseModel):
    """List of elements for the atoms in the molecule.

    Length must match the number of atoms.
    """

    number: List[int]


class Coords(BaseModel):
    """Coordinates for the atoms in the molecule.

    Length must match the number of atoms*3 (x, y, z).
    Attributes:
        3d: List of 3d Cartesian coordinates (in Angstrom) for the atoms [ x, y, z, x, y, z, ... ]
        3dFractional: Optional list of 3d fractional coordinates for the atoms [ x, y, z, x, y, z, ... ]
        3dSets: List of lists of 3d Cartesian coordinates (in Angstrom) for the atoms [ [x, y, z], [x, y, z], ... ]
    """

    field_3d: List[float] = Field(..., alias="3d")
    field_3dFractional: Optional[List[float]] = Field(alias="3dFractional")
    field_3dSets: Optional[List[List[float]]] = Field(alias="3dSets")


class Atoms(BaseModel):
    """Atoms in the molecule.

    Attributes:
        elements: List of atomic numbers for the atoms.
        coords: List of coordinates.
        formalCharges: Optional list of formal charges for the atoms.
        labels: Optional list of custom labels for atoms (e.g., 'R' / 'S' or '0.12', etc.)
        layer: Optional list of layer numbers for the atoms (generally just 1 for most molecules).
    """

    elements: Elements
    coords: Coords
    formalCharges: Optional[List[int]] = None
    labels: Optional[List[str]] = None
    layer: Optional[List[int]] = None


class Connections(BaseModel):
    """Connections - list of connections between atom indices.

    Length must be the number of bonds * 2
    """

    index: List[int]


class Bonds(BaseModel):
    """
    Bonds between atoms, including connections and bond orders for the atoms in the molecule. (Optional)
    """

    connections: Connections
    order: List[int]


class BasisSet(BaseModel):
    """Basis Set information (optional)

    At the moment, implied to be Gaussian basis sets.

    Attributes:
        coefficients: List of coefficients for the basis functions.
        exponents: List of exponents for the basis functions.
        primitivesPerShell: List of number of primitives per shell.
        shellToAtomMap: List atom indices for the basis functions.
        shellTypes: List of shell types for the basis functions (l-value, so s=0, p=1, d=2, etc.).
    """

    coefficients: List[float]
    exponents: List[float]
    primitivesPerShell: List[int]
    shellToAtomMap: List[int]
    shellTypes: List[int]


class Orbitals(BaseModel):
    """Information about molecular orbital energies and coefficients. (Optional)

    Attributes:
        energies: List of energies for the molecular orbitals (in eV)
        electronCount: Number of electrons in the species
        occupations: List of occupations for the molecular orbitals
        moCoefficients: List of coefficients for the molecular orbitals (requires BasisSet to be present).
        alphaCoefficients: List of coefficients for the alpha molecular orbitals (requires BasisSet to be present).
        betaCoefficients: List of coefficients for the beta molecular orbitals (requires BasisSet to be present).
        symmetry: Symmetry of the orbital (e.g., a1, eg, t1g, etc.)
    """

    electronCount: int
    energies: Optional[List[float]]
    moCoefficients: Optional[List[float]]
    alphaCoefficients: Optional[List[float]]
    betaCoefficients: Optional[List[float]]
    occupations: Optional[List[int]]
    symmetries: Optional[List[List[str]]]


class Electronic(BaseModel):
    """Electronic spectra (optional)

    Attributes:
        energies: List of excitation energies for the electronic spectra (in eV)
        intensities: List of intensities for the electronic spectra
        rotation: Optional list of rotation angles for the CD spectra (in degrees)
    """

    energies: List[float]
    intensities: List[float]
    rotation: Optional[List[float]]


class Nmr(BaseModel):
    """NMR spectra (optional)

    Attributes:
        shifts: List of absolute chemical shifts for the NMR spectra (in ppm)
    """

    shifts: List[float]


class Spectra(BaseModel):
    """Spectra (optional)

    Objects for non-vibrational spectra, including electronic, NMR, and other spectra.

    Attributes:
        electronic: Optional electronic spectra
        nmr: Optional NMR spectra
    """

    electronic: Optional[Electronic]
    nmr: Optional[Nmr]


class Properties(BaseModel):
    """Properties of the molecule / system. (Optional)

    A set of key-value properties.

    Attributes:
        totalCharge: Total charge of the system.
        spinMultiplicity: Spin multiplicity of the system (2S+1, e.g., 1, 2, 3, etc.).
        totalEnergy: Total energy of the system (in eV).
    """

    molecularMass: Optional[float] = None
    meltingPoint: Optional[float] = None
    boilingPoint: Optional[float] = None
    totalCharge: Optional[int] = 0
    spinMultiplicity: Optional[int] = 1
    totalEnergy: Optional[float]


class InputParameters(BaseModel):
    """Input parameters for the calculation. (Optional)

    Attributes:
        basis: Basis set used for the calculation (e.g. "6-31G(d)" or "Custom").
        theory: Method used for the calculation (e.g. "DFT" or "HF" or "MP2").
        functional: Functional used for the calculation if DFT (e.g. "B3LYP" or "Custom").
        task: "Energy" or "Optimize" or "Frequencies" or "Transition State" or "Custom".
    """

    basis: Optional[str] = None
    functional: Optional[str] = None
    task: Optional[str] = None
    theory: Optional[str] = None


class PartialCharges(BaseModel):
    """Partial charges for the atoms in the molecule. (Optional)

    Keys represent the partial charge method, followed by the computed partial charges.
    e.g.
    - "Mulliken": [ 0.01, 0.02, 0.03, ... ]
    - "Gasteiger": [ 0.01, 0.02, 0.03, ... ]
    """

    Mulliken: List[float]


class UnitCell(BaseModel):
    """Unit cell for the system. (Optional)

    Attributes:
        a: Unit cell a-axis length (in Angstrom).
        b: Unit cell b-axis length (in Angstrom).
        c: Unit cell c-axis length (in Angstrom).
        alpha: Unit cell alpha angle (in degrees).
        beta: Unit cell beta angle (in degrees).
        gamma: Unit cell gamma angle (in degrees).
        cellVectors: Optional list of cell vectors (in Angstrom): [ x1, y1, z1, x2, y2, z2, ... ]
    """

    a: float
    b: float
    c: float
    alpha: float
    beta: float
    gamma: float
    cellVectors: Optional[List[float]] = Field(
        min_items=9, max_items=9, default_factory=0.0
    )


class Vibrations(BaseModel):
    """Vibrations for the molecule. (Optional)

    Attributes:
        frequencies: List of frequencies (in cm-1) for the vibrations.
        intensities: List of IR intensities for the vibrations.
        ramanIntensities: Optional list of Raman intensities for the vibrations.
        modes: List of mode numbers (e.g, [ 1, 2, 3, 4, 5, 6, ... ])
        eigenvectors: List of eigenvectors (displacements in Angstroms) for the vibrations.
        symmetries: Optional list of symmetries for the vibrations (e.g., 'a1g', 'eg' ...)
    """

    frequencies: List[float]
    modes: List[int]
    intensities: List[float]
    ramanIntensities: Optional[List[float]]
    eigenVectors: List[List[float]]
    symmetries: Optional[List[str]]


class Enable(BaseModel):
    """Optional enable flags for different render types for each layer

    Length of each much match the number of layers.
    """

    Ball_and_Stick: Optional[List[bool]] = Field(alias="Ball and Stick")
    Cartoons: Optional[List[bool]]
    Close_Contacts: Optional[List[bool]] = Field(alias="Close Contacts")
    Labels: Optional[List[bool]]
    Licorice: Optional[List[bool]]
    Van_der_Waals: Optional[List[bool]] = Field(alias="Van der Waals")
    Wireframe: Optional[List[bool]]


class Settings(BaseModel):
    """Settings for the render types. (Optional)"""

    Ball_and_Stick: Optional[List[str]] = Field(alias="Ball and Stick")
    Cartoons: Optional[List[str]]
    Wireframe: Optional[List[str]]


class Layer(BaseModel):
    """Layer settings for the molecule. (Optional)

    Attributes:
        enable: Enable flags for different render types for each layer.
        settings: Settings for the render types.
        locked: List of locked layers (e.g., atoms in this layer should not change)
        visible: List of visible layers (e.g., atoms in this layer should be visible / invisible)
    """

    enable: Enable
    locked: List[bool]
    settings: Settings
    visible: List[bool]


class CJSONModel(BaseModel):
    """Full Chemical JSON model.

    Attributes:
        chemicalJson: Version number of the Chemical JSON format. Currently 1. Only changed for backwards-incompatible changes to the schema.
        atoms: Atoms object. Required.
        bonds: Bonds object. Optional.
        properties: Properties object. Optional.
        inputParameters: InputParameters object. Optional.
        partialCharges: PartialCharges object. Optional.
        vibrations: Vibrations object. Optional.
        unitCell: UnitCell object. Optional.
        layer: Layer object. Optional (used by the GUI for rendering / settings)
        basisSet: BasisSet object. Optional.
        orbitals: Orbitals object. Optional. Requires BasisSet to be present.
    """

    chemicalJson: int = 1
    atoms: Atoms
    name: Optional[str] = None
    inchi: Optional[str] = None
    formula: Optional[str] = None
    bonds: Optional[Bonds] = None
    properties: Optional[Properties] = None
    inputParameters: Optional[InputParameters] = None
    partialCharges: Optional[PartialCharges] = None
    vibrations: Optional[Vibrations] = None
    unitCell: Optional[UnitCell] = None
    layer: Optional[Layer] = None
    basisSet: Optional[BasisSet] = None
    orbitals: Optional[Orbitals] = None
    spectra: Optional[Spectra] = None


if __name__ == "__main__":
    print(CJSONModel.schema_json(indent=2))

cjson.schema

{
  "title": "CJSONModel",
  "description": "Full Chemical JSON model.\n\nAttributes:\n    chemicalJson: Version number of the Chemical JSON format. Currently 1. Only changed for backwards-incompatible changes to the schema.\n    atoms: Atoms object. Required.\n    bonds: Bonds object. Optional.\n    properties: Properties object. Optional.\n    inputParameters: InputParameters object. Optional.\n    partialCharges: PartialCharges object. Optional.\n    vibrations: Vibrations object. Optional.\n    unitCell: UnitCell object. Optional.\n    layer: Layer object. Optional (used by the GUI for rendering / settings)\n    basisSet: BasisSet object. Optional.\n    orbitals: Orbitals object. Optional. Requires BasisSet to be present.",
  "type": "object",
  "properties": {
    "chemicalJson": {
      "title": "Chemicaljson",
      "default": 1,
      "type": "integer"
    },
    "atoms": {
      "$ref": "#/definitions/Atoms"
    },
    "name": {
      "title": "Name",
      "type": "string"
    },
    "inchi": {
      "title": "Inchi",
      "type": "string"
    },
    "formula": {
      "title": "Formula",
      "type": "string"
    },
    "bonds": {
      "$ref": "#/definitions/Bonds"
    },
    "properties": {
      "$ref": "#/definitions/Properties"
    },
    "inputParameters": {
      "$ref": "#/definitions/InputParameters"
    },
    "partialCharges": {
      "$ref": "#/definitions/PartialCharges"
    },
    "vibrations": {
      "$ref": "#/definitions/Vibrations"
    },
    "unitCell": {
      "$ref": "#/definitions/UnitCell"
    },
    "layer": {
      "$ref": "#/definitions/Layer"
    },
    "basisSet": {
      "$ref": "#/definitions/BasisSet"
    },
    "orbitals": {
      "$ref": "#/definitions/Orbitals"
    },
    "spectra": {
      "$ref": "#/definitions/Spectra"
    }
  },
  "required": [
    "atoms"
  ],
  "definitions": {
    "Elements": {
      "title": "Elements",
      "description": "List of elements for the atoms in the molecule.\n\nLength must match the number of atoms.",
      "type": "object",
      "properties": {
        "number": {
          "title": "Number",
          "type": "array",
          "items": {
            "type": "integer"
          }
        }
      },
      "required": [
        "number"
      ]
    },
    "Coords": {
      "title": "Coords",
      "description": "Coordinates for the atoms in the molecule.\n\nLength must match the number of atoms*3 (x, y, z).\nAttributes:\n    3d: List of 3d Cartesian coordinates (in Angstrom) for the atoms [ x, y, z, x, y, z, ... ]\n    3dFractional: Optional list of 3d fractional coordinates for the atoms [ x, y, z, x, y, z, ... ]\n    3dSets: List of lists of 3d Cartesian coordinates (in Angstrom) for the atoms [ [x, y, z], [x, y, z], ... ]",
      "type": "object",
      "properties": {
        "3d": {
          "title": "3D",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "3dFractional": {
          "title": "3Dfractional",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "3dSets": {
          "title": "3Dsets",
          "type": "array",
          "items": {
            "type": "array",
            "items": {
              "type": "number"
            }
          }
        }
      },
      "required": [
        "3d"
      ]
    },
    "Atoms": {
      "title": "Atoms",
      "description": "Atoms in the molecule.\n\nAttributes:\n    elements: List of atomic numbers for the atoms.\n    coords: List of coordinates.\n    formalCharges: Optional list of formal charges for the atoms.\n    labels: Optional list of custom labels for atoms (e.g., 'R' / 'S' or '0.12', etc.)\n    layer: Optional list of layer numbers for the atoms (generally just 1 for most molecules).",
      "type": "object",
      "properties": {
        "elements": {
          "$ref": "#/definitions/Elements"
        },
        "coords": {
          "$ref": "#/definitions/Coords"
        },
        "formalCharges": {
          "title": "Formalcharges",
          "type": "array",
          "items": {
            "type": "integer"
          }
        },
        "labels": {
          "title": "Labels",
          "type": "array",
          "items": {
            "type": "string"
          }
        },
        "layer": {
          "title": "Layer",
          "type": "array",
          "items": {
            "type": "integer"
          }
        }
      },
      "required": [
        "elements",
        "coords"
      ]
    },
    "Connections": {
      "title": "Connections",
      "description": "Connections - list of connections between atom indices.\n\nLength must be the number of bonds * 2",
      "type": "object",
      "properties": {
        "index": {
          "title": "Index",
          "type": "array",
          "items": {
            "type": "integer"
          }
        }
      },
      "required": [
        "index"
      ]
    },
    "Bonds": {
      "title": "Bonds",
      "description": "Bonds between atoms, including connections and bond orders for the atoms in the molecule. (Optional)",
      "type": "object",
      "properties": {
        "connections": {
          "$ref": "#/definitions/Connections"
        },
        "order": {
          "title": "Order",
          "type": "array",
          "items": {
            "type": "integer"
          }
        }
      },
      "required": [
        "connections",
        "order"
      ]
    },
    "Properties": {
      "title": "Properties",
      "description": "Properties of the molecule / system. (Optional)\n\nA set of key-value properties.\n\nAttributes:\n    totalCharge: Total charge of the system.\n    spinMultiplicity: Spin multiplicity of the system (2S+1, e.g., 1, 2, 3, etc.).\n    totalEnergy: Total energy of the system (in eV).",
      "type": "object",
      "properties": {
        "molecularMass": {
          "title": "Molecularmass",
          "type": "number"
        },
        "meltingPoint": {
          "title": "Meltingpoint",
          "type": "number"
        },
        "boilingPoint": {
          "title": "Boilingpoint",
          "type": "number"
        },
        "totalCharge": {
          "title": "Totalcharge",
          "default": 0,
          "type": "integer"
        },
        "spinMultiplicity": {
          "title": "Spinmultiplicity",
          "default": 1,
          "type": "integer"
        },
        "totalEnergy": {
          "title": "Totalenergy",
          "type": "number"
        }
      }
    },
    "InputParameters": {
      "title": "InputParameters",
      "description": "Input parameters for the calculation. (Optional)\n\nAttributes:\n    basis: Basis set used for the calculation (e.g. \"6-31G(d)\" or \"Custom\").\n    theory: Method used for the calculation (e.g. \"DFT\" or \"HF\" or \"MP2\").\n    functional: Functional used for the calculation if DFT (e.g. \"B3LYP\" or \"Custom\").\n    task: \"Energy\" or \"Optimize\" or \"Frequencies\" or \"Transition State\" or \"Custom\".",
      "type": "object",
      "properties": {
        "basis": {
          "title": "Basis",
          "type": "string"
        },
        "functional": {
          "title": "Functional",
          "type": "string"
        },
        "task": {
          "title": "Task",
          "type": "string"
        },
        "theory": {
          "title": "Theory",
          "type": "string"
        }
      }
    },
    "PartialCharges": {
      "title": "PartialCharges",
      "description": "Partial charges for the atoms in the molecule. (Optional)\n\nKeys represent the partial charge method, followed by the computed partial charges.\ne.g.\n- \"Mulliken\": [ 0.01, 0.02, 0.03, ... ]\n- \"Gasteiger\": [ 0.01, 0.02, 0.03, ... ]",
      "type": "object",
      "properties": {
        "Mulliken": {
          "title": "Mulliken",
          "type": "array",
          "items": {
            "type": "number"
          }
        }
      },
      "required": [
        "Mulliken"
      ]
    },
    "Vibrations": {
      "title": "Vibrations",
      "description": "Vibrations for the molecule. (Optional)\n\nAttributes:\n    frequencies: List of frequencies (in cm-1) for the vibrations.\n    intensities: List of IR intensities for the vibrations.\n    ramanIntensities: Optional list of Raman intensities for the vibrations.\n    modes: List of mode numbers (e.g, [ 1, 2, 3, 4, 5, 6, ... ])\n    eigenvectors: List of eigenvectors (displacements in Angstroms) for the vibrations.\n    symmetries: Optional list of symmetries for the vibrations (e.g., 'a1g', 'eg' ...)",
      "type": "object",
      "properties": {
        "frequencies": {
          "title": "Frequencies",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "modes": {
          "title": "Modes",
          "type": "array",
          "items": {
            "type": "integer"
          }
        },
        "intensities": {
          "title": "Intensities",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "ramanIntensities": {
          "title": "Ramanintensities",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "eigenVectors": {
          "title": "Eigenvectors",
          "type": "array",
          "items": {
            "type": "array",
            "items": {
              "type": "number"
            }
          }
        },
        "symmetries": {
          "title": "Symmetries",
          "type": "array",
          "items": {
            "type": "string"
          }
        }
      },
      "required": [
        "frequencies",
        "modes",
        "intensities",
        "eigenVectors"
      ]
    },
    "UnitCell": {
      "title": "UnitCell",
      "description": "Unit cell for the system. (Optional)\n\nAttributes:\n    a: Unit cell a-axis length (in Angstrom).\n    b: Unit cell b-axis length (in Angstrom).\n    c: Unit cell c-axis length (in Angstrom).\n    alpha: Unit cell alpha angle (in degrees).\n    beta: Unit cell beta angle (in degrees).\n    gamma: Unit cell gamma angle (in degrees).\n    cellVectors: Optional list of cell vectors (in Angstrom): [ x1, y1, z1, x2, y2, z2, ... ]",
      "type": "object",
      "properties": {
        "a": {
          "title": "A",
          "type": "number"
        },
        "b": {
          "title": "B",
          "type": "number"
        },
        "c": {
          "title": "C",
          "type": "number"
        },
        "alpha": {
          "title": "Alpha",
          "type": "number"
        },
        "beta": {
          "title": "Beta",
          "type": "number"
        },
        "gamma": {
          "title": "Gamma",
          "type": "number"
        },
        "cellVectors": {
          "title": "Cellvectors",
          "minItems": 9,
          "maxItems": 9,
          "type": "array",
          "items": {
            "type": "number"
          }
        }
      },
      "required": [
        "a",
        "b",
        "c",
        "alpha",
        "beta",
        "gamma"
      ]
    },
    "Enable": {
      "title": "Enable",
      "description": "Optional enable flags for different render types for each layer\n\nLength of each much match the number of layers.",
      "type": "object",
      "properties": {
        "Ball and Stick": {
          "title": "Ball And Stick",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "Cartoons": {
          "title": "Cartoons",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "Close Contacts": {
          "title": "Close Contacts",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "Labels": {
          "title": "Labels",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "Licorice": {
          "title": "Licorice",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "Van der Waals": {
          "title": "Van Der Waals",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "Wireframe": {
          "title": "Wireframe",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        }
      }
    },
    "Settings": {
      "title": "Settings",
      "description": "Settings for the render types. (Optional)",
      "type": "object",
      "properties": {
        "Ball and Stick": {
          "title": "Ball And Stick",
          "type": "array",
          "items": {
            "type": "string"
          }
        },
        "Cartoons": {
          "title": "Cartoons",
          "type": "array",
          "items": {
            "type": "string"
          }
        },
        "Wireframe": {
          "title": "Wireframe",
          "type": "array",
          "items": {
            "type": "string"
          }
        }
      }
    },
    "Layer": {
      "title": "Layer",
      "description": "Layer settings for the molecule. (Optional)\n\nAttributes:\n    enable: Enable flags for different render types for each layer.\n    settings: Settings for the render types.\n    locked: List of locked layers (e.g., atoms in this layer should not change)\n    visible: List of visible layers (e.g., atoms in this layer should be visible / invisible)",
      "type": "object",
      "properties": {
        "enable": {
          "$ref": "#/definitions/Enable"
        },
        "locked": {
          "title": "Locked",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        },
        "settings": {
          "$ref": "#/definitions/Settings"
        },
        "visible": {
          "title": "Visible",
          "type": "array",
          "items": {
            "type": "boolean"
          }
        }
      },
      "required": [
        "enable",
        "locked",
        "settings",
        "visible"
      ]
    },
    "BasisSet": {
      "title": "BasisSet",
      "description": "Basis Set information (optional)\n\nAt the moment, implied to be Gaussian basis sets.\n\nAttributes:\n    coefficients: List of coefficients for the basis functions.\n    exponents: List of exponents for the basis functions.\n    primitivesPerShell: List of number of primitives per shell.\n    shellToAtomMap: List atom indices for the basis functions.\n    shellTypes: List of shell types for the basis functions (l-value, so s=0, p=1, d=2, etc.).",
      "type": "object",
      "properties": {
        "coefficients": {
          "title": "Coefficients",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "exponents": {
          "title": "Exponents",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "primitivesPerShell": {
          "title": "Primitivespershell",
          "type": "array",
          "items": {
            "type": "integer"
          }
        },
        "shellToAtomMap": {
          "title": "Shelltoatommap",
          "type": "array",
          "items": {
            "type": "integer"
          }
        },
        "shellTypes": {
          "title": "Shelltypes",
          "type": "array",
          "items": {
            "type": "integer"
          }
        }
      },
      "required": [
        "coefficients",
        "exponents",
        "primitivesPerShell",
        "shellToAtomMap",
        "shellTypes"
      ]
    },
    "Orbitals": {
      "title": "Orbitals",
      "description": "Information about molecular orbital energies and coefficients. (Optional)\n\nAttributes:\n    energies: List of energies for the molecular orbitals (in eV)\n    electronCount: Number of electrons in the species\n    occupations: List of occupations for the molecular orbitals\n    moCoefficients: List of coefficients for the molecular orbitals (requires BasisSet to be present).\n    alphaCoefficients: List of coefficients for the alpha molecular orbitals (requires BasisSet to be present).\n    betaCoefficients: List of coefficients for the beta molecular orbitals (requires BasisSet to be present).\n    symmetry: Symmetry of the orbital (e.g., a1, eg, t1g, etc.)",
      "type": "object",
      "properties": {
        "electronCount": {
          "title": "Electroncount",
          "type": "integer"
        },
        "energies": {
          "title": "Energies",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "moCoefficients": {
          "title": "Mocoefficients",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "alphaCoefficients": {
          "title": "Alphacoefficients",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "betaCoefficients": {
          "title": "Betacoefficients",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "occupations": {
          "title": "Occupations",
          "type": "array",
          "items": {
            "type": "integer"
          }
        },
        "symmetries": {
          "title": "Symmetries",
          "type": "array",
          "items": {
            "type": "array",
            "items": {
              "type": "string"
            }
          }
        }
      },
      "required": [
        "electronCount"
      ]
    },
    "Electronic": {
      "title": "Electronic",
      "description": "Electronic spectra (optional)\n\nAttributes:\n    energies: List of excitation energies for the electronic spectra (in eV)\n    intensities: List of intensities for the electronic spectra\n    rotation: Optional list of rotation angles for the CD spectra (in degrees)",
      "type": "object",
      "properties": {
        "energies": {
          "title": "Energies",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "intensities": {
          "title": "Intensities",
          "type": "array",
          "items": {
            "type": "number"
          }
        },
        "rotation": {
          "title": "Rotation",
          "type": "array",
          "items": {
            "type": "number"
          }
        }
      },
      "required": [
        "energies",
        "intensities"
      ]
    },
    "Nmr": {
      "title": "Nmr",
      "description": "NMR spectra (optional)\n\nAttributes:\n    shifts: List of absolute chemical shifts for the NMR spectra (in ppm)",
      "type": "object",
      "properties": {
        "shifts": {
          "title": "Shifts",
          "type": "array",
          "items": {
            "type": "number"
          }
        }
      },
      "required": [
        "shifts"
      ]
    },
    "Spectra": {
      "title": "Spectra",
      "description": "Spectra (optional)\n\nObjects for non-vibrational spectra, including electronic, NMR, and other spectra.\n\nAttributes:\n    electronic: Optional electronic spectra\n    nmr: Optional NMR spectra",
      "type": "object",
      "properties": {
        "electronic": {
          "$ref": "#/definitions/Electronic"
        },
        "nmr": {
          "$ref": "#/definitions/Nmr"
        }
      }
    }
  }
}