{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://vibe-qc.org/spec/qvf/1/manifest.schema.json",
  "title": "QVF Manifest",
  "description": "Canonical JSON Schema for manifest.json inside a .qvf archive (v1.1). This file is the single source of truth for the QVF contract; the vibe-view consumer loads it from a symlink so producer and consumer cannot diverge. v1.1 adds root thermochemistry/dipole/constraints metadata, an extensions governance block, and a per-section critical flag — all backward-compatible with v1. It also carries $defs/StructurePayload, which specifies the `structure` member's JSON payload. That payload is a separate archive member, so nothing in the manifest $refs it; a validator loads the member's bytes and checks them against the definition (QVF spec § 5.1, § 6).",
  "type": "object",
  "additionalProperties": false,
  "required": ["qvf_version", "source", "sections"],
  "properties": {
    "qvf_version": {
      "type": "integer",
      "const": 1,
      "description": "QVF format version. v1 is the only released version."
    },
    "schema_uri": {
      "type": "string",
      "format": "uri",
      "description": "Canonical URI of this JSON Schema. Informational; not validated against."
    },
    "source": {
      "type": "object",
      "additionalProperties": false,
      "required": ["program", "version", "calculation"],
      "properties": {
        "program": { "type": "string", "minLength": 1 },
        "version": { "type": "string", "minLength": 1 },
        "calculation": { "type": "string" }
      }
    },
    "provenance": {
      "type": "object",
      "additionalProperties": true,
      "description": "Optional calculation provenance carried at manifest root.",
      "properties": {
        "method": { "type": "string" },
        "functional": { "type": "string" },
        "basis": { "type": "string" },
        "charge": { "type": "integer" },
        "multiplicity": { "type": "integer" },
        "n_electrons": { "type": "integer", "minimum": 0 },
        "scf_converged": { "type": "boolean" },
        "n_scf_iterations": { "type": "integer", "minimum": 0 },
        "scf_energy": { "$ref": "#/$defs/ValueWithUnits" },
        "fermi_energy": { "$ref": "#/$defs/ValueWithUnits" },
        "wall_seconds": { "type": "number", "minimum": 0 },
        "hostname": { "type": "string" },
        "dimensionality": { "type": "integer", "minimum": 0, "maximum": 3 }
      }
    },
    "viewer_defaults": {
      "type": "object",
      "additionalProperties": { "$ref": "#/$defs/ViewerHint" },
      "properties": {
        "auto_open": {
          "type": "array",
          "items": { "type": "string" }
        },
        "bookmarks": {
          "type": "array",
          "description": "Ordered camera bookmarks for consistent framing across viewers and movie export. The list order is the playback order.",
          "items": { "$ref": "#/$defs/Bookmark" }
        }
      }
    },
    "thermochemistry": {
      "$ref": "#/$defs/Thermochemistry",
      "description": "Optional thermochemical corrections at manifest root (QVF spec § 4.7)."
    },
    "dipole_moment": {
      "$ref": "#/$defs/DipoleMoment",
      "description": "Optional dipole moment at manifest root (QVF spec § 4.7)."
    },
    "constraints": {
      "$ref": "#/$defs/Constraints",
      "description": "Optional geometry optimisation constraints at manifest root (QVF spec § 4.7)."
    },
    "extensions": {
      "$ref": "#/$defs/Extensions",
      "description": "Optional extension governance block declaring vendor extensions in use (QVF spec § 5.4)."
    },
    "sections": {
      "type": "array",
      "items": { "$ref": "#/$defs/Section" }
    }
  },
  "$defs": {
    "ValueWithUnits": {
      "type": "object",
      "additionalProperties": false,
      "required": ["value", "units"],
      "properties": {
        "value": { "type": "number" },
        "units": { "type": "string", "minLength": 1 }
      }
    },
    "ViewerHint": {
      "type": "object",
      "additionalProperties": true,
      "properties": {
        "isovalue": { "type": "number" },
        "colormap": { "type": "string" },
        "opacity": { "type": "number", "minimum": 0, "maximum": 1 },
        "replication": {
          "type": "array",
          "items": { "type": "integer", "minimum": 1 },
          "minItems": 3,
          "maxItems": 3
        }
      }
    },
    "Vec3": {
      "type": "array",
      "items": { "type": "number" },
      "minItems": 3,
      "maxItems": 3
    },
    "Camera": {
      "type": "object",
      "additionalProperties": false,
      "required": ["position", "focal_point", "view_up"],
      "description": "VTK-flavoured camera. Position, focal point, and view-up are world-coordinate Cartesian (Å); the focal point is what the camera looks at, view_up is its roll axis. Projection is set by exactly one of view_angle (perspective, degrees) or parallel_scale (orthographic, world units).",
      "properties": {
        "position": { "$ref": "#/$defs/Vec3" },
        "focal_point": { "$ref": "#/$defs/Vec3" },
        "view_up": { "$ref": "#/$defs/Vec3" },
        "view_angle": {
          "type": "number",
          "exclusiveMinimum": 0,
          "exclusiveMaximum": 180
        },
        "parallel_scale": { "type": "number", "exclusiveMinimum": 0 }
      },
      "oneOf": [
        {
          "required": ["view_angle"],
          "not": { "required": ["parallel_scale"] }
        },
        {
          "required": ["parallel_scale"],
          "not": { "required": ["view_angle"] }
        }
      ]
    },
    "Bookmark": {
      "type": "object",
      "additionalProperties": false,
      "required": ["name", "camera"],
      "properties": {
        "name": { "type": "string", "minLength": 1 },
        "description": { "type": "string" },
        "camera": { "$ref": "#/$defs/Camera" }
      }
    },
    "Sha256Hex": {
      "type": "string",
      "pattern": "^[a-f0-9]{64}$"
    },
    "ZipPath": {
      "type": "string",
      "minLength": 1,
      "description": "Path of the member inside the zip archive. Forward slashes; no leading slash; no '..' segments.",
      "pattern": "^[^/][^\\0]*$",
      "not": { "pattern": "(^|/)\\.\\.(/|$)" }
    },
    "NumpyDtype": {
      "type": "string",
      "enum": [
        "int8",
        "int16",
        "int32",
        "int64",
        "uint8",
        "uint16",
        "uint32",
        "uint64",
        "float32",
        "float64"
      ]
    },
    "BinaryMember": {
      "type": "object",
      "additionalProperties": false,
      "required": ["path", "format", "dtype", "shape", "sha256"],
      "properties": {
        "path": { "$ref": "#/$defs/ZipPath" },
        "format": { "const": "binary" },
        "dtype": { "$ref": "#/$defs/NumpyDtype" },
        "shape": {
          "type": "array",
          "items": { "type": "integer", "minimum": 0 },
          "minItems": 1
        },
        "sha256": { "$ref": "#/$defs/Sha256Hex" }
      }
    },
    "JsonMember": {
      "type": "object",
      "additionalProperties": false,
      "required": ["path", "format", "sha256"],
      "properties": {
        "path": { "$ref": "#/$defs/ZipPath" },
        "format": { "const": "json" },
        "sha256": { "$ref": "#/$defs/Sha256Hex" }
      }
    },
    "Section": {
      "type": "object",
      "required": ["id", "kind", "members"],
      "properties": {
        "id": {
          "type": "string",
          "minLength": 1,
          "pattern": "^[A-Za-z0-9_.-]+$",
          "description": "Unique identifier for this section within the file."
        },
        "kind": {
          "type": "string",
          "description": "Kind string from the QVF registry or x_<vendor>.* namespace."
        },
        "label": { "type": "string" },
        "component": { "type": "string" },
        "critical": {
          "type": "boolean",
          "default": false,
          "description": "If true, a consumer that does not support this kind MUST refuse to open the archive (QVF spec § 5.5)."
        },
        "members": { "type": "object" }
      },
      "oneOf": [
        { "$ref": "#/$defs/SectionStructure" },
        { "$ref": "#/$defs/SectionVolumeDensity" },
        { "$ref": "#/$defs/SectionVolumeOrbital" },
        { "$ref": "#/$defs/SectionVolumeSpin" },
        { "$ref": "#/$defs/SectionVolumeELF" },
        { "$ref": "#/$defs/SectionVolumeDifference" },
        { "$ref": "#/$defs/SectionVolumePotential" },
        { "$ref": "#/$defs/SectionVolumeRDG" },
        { "$ref": "#/$defs/SectionVolumeGeneric" },
        { "$ref": "#/$defs/SectionWavefunctionGTO" },
        { "$ref": "#/$defs/SectionAtomProperties" },
        { "$ref": "#/$defs/SectionTrajectory" },
        { "$ref": "#/$defs/SectionReactionPath" },
        { "$ref": "#/$defs/SectionReactionWaypoints" },
        { "$ref": "#/$defs/SectionScanSurface" },
        { "$ref": "#/$defs/SectionVibrations" },
        { "$ref": "#/$defs/SectionSpectraIR" },
        { "$ref": "#/$defs/SectionSpectraRaman" },
        { "$ref": "#/$defs/SectionSpectraUVVis" },
        { "$ref": "#/$defs/SectionSpectraECD" },
        { "$ref": "#/$defs/SectionSpectraVCD" },
        { "$ref": "#/$defs/SectionSpectraNMR" },
        { "$ref": "#/$defs/SectionSpectraEPR" },
        { "$ref": "#/$defs/SectionSpectraGeneric" },
        { "$ref": "#/$defs/SectionBands" },
        { "$ref": "#/$defs/SectionDOSTotal" },
        { "$ref": "#/$defs/SectionDOSProjected" },
        { "$ref": "#/$defs/SectionDOSCOOP" },
        { "$ref": "#/$defs/SectionDOSCOHP" },
        { "$ref": "#/$defs/SectionStructureSymmetry" },
        { "$ref": "#/$defs/SectionBonds" },
        { "$ref": "#/$defs/SectionBondOrders" },
        { "$ref": "#/$defs/SectionSCFHistory" },
        { "$ref": "#/$defs/SectionCitations" },
        { "$ref": "#/$defs/SectionBasisAO" },
        { "$ref": "#/$defs/SectionEquationOfState" },
        { "$ref": "#/$defs/SectionFermiSurface" },
        { "$ref": "#/$defs/SectionPhononBands" },
        { "$ref": "#/$defs/SectionPhononDOS" },
        { "$ref": "#/$defs/SectionTopologyQTAIM" },
        { "$ref": "#/$defs/SectionVendor" }
      ]
    },
    "Volume3DBinary": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "enum": ["float32", "float64"] },
            "shape": { "minItems": 3, "maxItems": 3 }
          }
        }
      ]
    },
    "Volume4DBinary": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "enum": ["float32", "float64"] },
            "shape": { "minItems": 4, "maxItems": 4 }
          }
        }
      ]
    },
    "StructureAtom": {
      "type": "object",
      "additionalProperties": true,
      "required": ["symbol", "position", "atomic_number"],
      "description": "One atom of a `structure` payload. `position` is Cartesian, in Ångström — real coordinates, never fractional. Producers may add further per-atom fields; consumers ignore what they don't understand.",
      "properties": {
        "symbol": { "type": "string", "minLength": 1, "maxLength": 3 },
        "position": { "$ref": "#/$defs/Vec3" },
        "atomic_number": { "type": "integer", "minimum": 0 }
      }
    },
    "Lattice3x3": {
      "type": "array",
      "minItems": 3,
      "maxItems": 3,
      "items": { "$ref": "#/$defs/Vec3" },
      "description": "Lattice as three ROW vectors in Ångström: row i is the lattice vector of axis i, paired with pbc[i]."
    },
    "StructurePayload": {
      "type": "object",
      "additionalProperties": true,
      "required": ["atoms"],
      "description": "The JSON payload named by a `structure` section's `structure` member (conventionally `structure/structure.json`). It is an archive member, not part of manifest.json, so nothing in the manifest $refs this definition — a validator loads the member's bytes and checks them against it. `pbc` is the normative carrier of per-axis periodicity; `dimensionality` is a derived convenience. See QVF spec § 5.1.",
      "properties": {
        "atoms": {
          "type": "array",
          "items": { "$ref": "#/$defs/StructureAtom" }
        },
        "pbc": {
          "type": "array",
          "minItems": 3,
          "maxItems": 3,
          "items": { "type": "boolean" },
          "description": "Per-axis periodicity: axis i is periodic iff pbc[i]. REQUIRED when `lattice_vectors` is a non-null array; absent means a molecule ([false, false, false]). All eight patterns are legal — the periodic axes need NOT be the leading ones.",
          "default": [false, false, false]
        },
        "lattice_vectors": {
          "oneOf": [{ "$ref": "#/$defs/Lattice3x3" }, { "type": "null" }],
          "description": "REQUIRED (non-null) when any pbc[i] is true; null or absent for a molecule. For every axis i with pbc[i] false, row i is non-physical bookkeeping — producers keep the matrix full-rank 3x3 so integrals and symmetry finders always see a 3-D lattice. Such a row is not a cell edge: a consumer MUST NOT draw it, replicate along it, or read it as a vacuum extent."
        },
        "dimensionality": {
          "type": "integer",
          "minimum": 0,
          "maximum": 3,
          "description": "Derived count of periodic axes: equal to the number of true entries in `pbc`. Optional, and MUST agree when present. It carries no axis identity — a consumer MUST NOT infer WHICH axes are periodic from it."
        }
      },
      "allOf": [
        {
          "$comment": "A non-null lattice means the producer is describing a cell, so `pbc` must say which of its axes are periodic.",
          "if": {
            "required": ["lattice_vectors"],
            "properties": { "lattice_vectors": { "type": "array" } }
          },
          "then": { "required": ["pbc"] }
        },
        {
          "$comment": "Conversely, a periodic axis needs the lattice vector that spans it.",
          "if": {
            "required": ["pbc"],
            "properties": { "pbc": { "contains": { "const": true } } }
          },
          "then": {
            "required": ["lattice_vectors"],
            "properties": { "lattice_vectors": { "type": "array" } }
          }
        },
        {
          "$comment": "dimensionality == sum(pbc), enumerated over 0..3 because JSON Schema counts matching items with minContains/maxContains rather than summing them.",
          "if": {
            "required": ["dimensionality"],
            "properties": { "dimensionality": { "const": 0 } }
          },
          "then": {
            "properties": { "pbc": { "not": { "contains": { "const": true } } } }
          }
        },
        {
          "if": {
            "required": ["dimensionality"],
            "properties": { "dimensionality": { "const": 1 } }
          },
          "then": {
            "required": ["pbc"],
            "properties": {
              "pbc": {
                "contains": { "const": true },
                "minContains": 1,
                "maxContains": 1
              }
            }
          }
        },
        {
          "if": {
            "required": ["dimensionality"],
            "properties": { "dimensionality": { "const": 2 } }
          },
          "then": {
            "required": ["pbc"],
            "properties": {
              "pbc": {
                "contains": { "const": true },
                "minContains": 2,
                "maxContains": 2
              }
            }
          }
        },
        {
          "if": {
            "required": ["dimensionality"],
            "properties": { "dimensionality": { "const": 3 } }
          },
          "then": {
            "required": ["pbc"],
            "properties": {
              "pbc": {
                "contains": { "const": true },
                "minContains": 3,
                "maxContains": 3
              }
            }
          }
        }
      ]
    },
    "SectionStructure": {
      "description": "Atoms plus an optional cell. The `structure` member's JSON payload is specified by `#/$defs/StructurePayload`; because it is an archive member rather than manifest content, a validator checks it separately from manifest.json (QVF spec § 5.1, § 6).",
      "properties": {
        "kind": { "const": "structure" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["structure"],
          "properties": {
            "structure": { "$ref": "#/$defs/JsonMember" },
            "bonds": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionVolumeDensity": {
      "properties": {
        "kind": { "const": "volume.density" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionVolumeOrbital": {
      "properties": {
        "kind": { "const": "volume.orbital" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionVolumeSpin": {
      "properties": {
        "kind": { "const": "volume.spin" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionVolumeELF": {
      "properties": {
        "kind": { "const": "volume.elf" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionVolumeGeneric": {
      "description": "Generic scalar field — escape hatch for any volumetric kind that doesn't map onto density/orbital/spin/elf/difference. Structurally identical: grid + data. Producers should prefer a more specific kind when one fits.",
      "properties": {
        "kind": { "const": "volume.generic" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionVolumeDifference": {
      "description": "Difference density (or any difference scalar field). Structurally identical to volume.density; carries optional references to the two operand sections used to compute it. Sign convention: data = a - b.",
      "properties": {
        "kind": { "const": "volume.difference" },
        "operand_a": {
          "type": "string",
          "description": "Section id of the minuend (the 'a' in a - b). Must reference a section that exists in this archive."
        },
        "operand_b": {
          "type": "string",
          "description": "Section id of the subtrahend (the 'b' in a - b). Must reference a section that exists in this archive."
        },
        "description": {
          "type": "string",
          "description": "Optional human-readable description, e.g. 'ρ(product) - ρ(reactant)'."
        },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      },
      "dependentRequired": {
        "operand_a": ["operand_b"],
        "operand_b": ["operand_a"]
      }
    },
    "SectionVolumePotential": {
      "description": "Electrostatic potential grid — identical member structure to volume.density (grid + data). Data is in hartree/e (atomic units of potential). Specified at design_qvf_format.md § 4.10.",
      "properties": {
        "kind": { "const": "volume.potential" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionVolumeRDG": {
      "description": "Reduced density gradient for NCI analysis — identical member structure to volume.density (grid + data). Data is dimensionless. Specified at design_qvf_format.md § 4.11.",
      "properties": {
        "kind": { "const": "volume.rdg" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "AtomChargeBinary": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "const": "float64" },
            "shape": { "minItems": 1, "maxItems": 1 }
          }
        }
      ]
    },
    "SectionAtomProperties": {
      "properties": {
        "kind": { "const": "atom_properties" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "minProperties": 1,
          "properties": {
            "mulliken_charge": { "$ref": "#/$defs/AtomChargeBinary" },
            "loewdin_charge": { "$ref": "#/$defs/AtomChargeBinary" },
            "spin_population": { "$ref": "#/$defs/AtomChargeBinary" }
          }
        }
      }
    },
    "TrajectoryCoords": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "const": "float64" },
            "shape": { "minItems": 3, "maxItems": 3 }
          }
        }
      ]
    },
    "SectionTrajectory": {
      "properties": {
        "kind": { "const": "trajectory" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["metadata", "coords"],
          "properties": {
            "metadata": { "$ref": "#/$defs/JsonMember" },
            "coords": { "$ref": "#/$defs/TrajectoryCoords" }
          }
        }
      }
    },
    "SectionReactionPath": {
      "description": "Self-contained reaction path: frames + per-frame energies + waypoint annotations identifying reactant / transition state / intermediate / product frames. Binary layout matches `trajectory` so the same readers can decode coords. Optional per-frame volumetric data (electron density / an orbital morphing along the path) may be attached via the `frame_volumes` (4D: [n_emitted_frames, nx, ny, nz]) + `volume_grid` members; the metadata then carries `volume_frame_index` (which path frame each emitted slab belongs to, for decimation), `volume_label`, and optional `volume_isovalue`. Readers that don't understand these members ignore them.",
      "properties": {
        "kind": { "const": "reaction.path" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["metadata", "coords"],
          "properties": {
            "metadata": { "$ref": "#/$defs/JsonMember" },
            "coords": { "$ref": "#/$defs/TrajectoryCoords" },
            "frame_volumes": { "$ref": "#/$defs/Volume4DBinary" },
            "volume_grid": { "$ref": "#/$defs/JsonMember" },
            "lattice": { "$ref": "#/$defs/ReactionPathLattice" }
          }
        }
      }
    },
    "ReactionPathLattice": {
      "description": "Per-frame lattice vectors as a binary member. Convention matches `vibeqc.PeriodicSystem.lattice`: 3x3 matrix with columns = a, b, c, in bohr. Shape is either [3, 3] when every frame shares the same lattice (the fixed-cell common case — recommended) or [n_frames, 3, 3] when frames carry per-frame lattices (forward-compat with variable-cell scans). When this member is absent the reaction.path is a molecular trajectory and renderers must draw no cell. Presence of this member — not the manifest version — is how a consumer detects a periodic reaction path.",
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "const": "float64" },
            "shape": {
              "oneOf": [
                {
                  "type": "array",
                  "minItems": 2,
                  "maxItems": 2,
                  "prefixItems": [{ "const": 3 }, { "const": 3 }]
                },
                {
                  "type": "array",
                  "minItems": 3,
                  "maxItems": 3,
                  "prefixItems": [
                    { "type": "integer", "minimum": 1 },
                    { "const": 3 },
                    { "const": 3 }
                  ]
                }
              ]
            }
          }
        }
      ]
    },
    "SectionScanSurface": {
      "description": "2D relaxed-scan energy surface: two driven internal coordinates (axis_a x axis_b) with the relaxed energy at each grid node. `energies` is a 2D binary array [nA, nB]; `axis_a` / `axis_b` are the 1D coordinate values (bohr for bonds, radians for angles/dihedrals). The metadata carries per-axis label + unit. Optional `geometries` (4D-flattened [nA*nB, n_atoms, 3] in angstrom, row-major over (a, b)) lets a viewer show the relaxed structure at a clicked node.",
      "properties": {
        "kind": { "const": "scan.surface" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["metadata", "axis_a", "axis_b", "energies"],
          "properties": {
            "metadata": { "$ref": "#/$defs/JsonMember" },
            "axis_a": { "$ref": "#/$defs/BinaryMember" },
            "axis_b": { "$ref": "#/$defs/BinaryMember" },
            "energies": { "$ref": "#/$defs/BinaryMember" },
            "geometries": { "$ref": "#/$defs/BinaryMember" }
          }
        }
      }
    },
    "SectionReactionWaypoints": {
      "description": "Lightweight waypoint annotations layered onto an existing `trajectory` section. Use this when the frames are already carried by a trajectory and you only want to label reactant/TS/intermediate/product frames without duplicating coords.",
      "properties": {
        "kind": { "const": "reaction.waypoints" },
        "trajectory_ref": {
          "type": "string",
          "description": "Section id of the trajectory section this annotation refers to. Must reference an existing section with kind 'trajectory' in this archive."
        },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["waypoints"],
          "properties": {
            "waypoints": { "$ref": "#/$defs/JsonMember" }
          }
        }
      },
      "required": ["id", "kind", "members", "trajectory_ref"]
    },
    "VibrationsDisplacements": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "const": "float64" },
            "shape": { "minItems": 3, "maxItems": 3 }
          }
        }
      ]
    },
    "SectionVibrations": {
      "properties": {
        "kind": { "const": "vibrations" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["metadata", "displacements"],
          "properties": {
            "metadata": { "$ref": "#/$defs/JsonMember" },
            "displacements": { "$ref": "#/$defs/VibrationsDisplacements" }
          }
        }
      }
    },
    "SectionSpectraIR": {
      "properties": {
        "kind": { "const": "spectra.ir" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSpectraRaman": {
      "properties": {
        "kind": { "const": "spectra.raman" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "BandsEigenvalues": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "const": "float64" },
            "shape": { "minItems": 3, "maxItems": 3 }
          }
        }
      ]
    },
    "SectionSpectraUVVis": {
      "properties": {
        "kind": { "const": "spectra.uvvis" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSpectraECD": {
      "properties": {
        "kind": { "const": "spectra.ecd" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSpectraVCD": {
      "properties": {
        "kind": { "const": "spectra.vcd" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSpectraNMR": {
      "properties": {
        "kind": { "const": "spectra.nmr" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSpectraEPR": {
      "description": "Electron paramagnetic resonance (EPR / ESR) parameters. Like spectra.nmr, the payload is a single object-shaped `spectrum` JSON member rather than a frequency/intensity pair; it carries the g-tensor, per-nucleus hyperfine (A) tensors, and the zero-field-splitting (D) tensor. The field vocabulary is intentionally loose in v1 while producer conventions settle.",
      "properties": {
        "kind": { "const": "spectra.epr" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSpectraGeneric": {
      "properties": {
        "kind": { "const": "spectra.generic" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["spectrum"],
          "properties": {
            "spectrum": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "MoCoefficientsBinary": {
      "allOf": [
        { "$ref": "#/$defs/BinaryMember" },
        {
          "properties": {
            "dtype": { "const": "float64" },
            "shape": { "minItems": 2, "maxItems": 3 }
          }
        }
      ]
    },
    "SectionWavefunctionGTO": {
      "description": "Atom-centered Gaussian basis + MO coefficients. Renderer-friendly: a re-sampling viewer can evaluate any orbital on its own grid (Molden-style). Complex Bloch coefficients are stored as float64 [n_mo, n_ao, 2] with last axis [real, imag].",
      "properties": {
        "kind": { "const": "wavefunction.gto" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["basis", "mo_metadata"],
          "properties": {
            "basis": { "$ref": "#/$defs/JsonMember" },
            "mo_metadata": { "$ref": "#/$defs/JsonMember" },
            "mo_coefficients": { "$ref": "#/$defs/MoCoefficientsBinary" },
            "mo_coefficients_alpha": { "$ref": "#/$defs/MoCoefficientsBinary" },
            "mo_coefficients_beta": { "$ref": "#/$defs/MoCoefficientsBinary" }
          },
          "oneOf": [
            {
              "required": ["mo_coefficients"],
              "not": {
                "anyOf": [
                  { "required": ["mo_coefficients_alpha"] },
                  { "required": ["mo_coefficients_beta"] }
                ]
              }
            },
            {
              "required": ["mo_coefficients_alpha", "mo_coefficients_beta"],
              "not": { "required": ["mo_coefficients"] }
            }
          ]
        }
      }
    },
    "SectionBands": {
      "description": "Band structure — eigenvalues along a k-path, with optional Mulliken character projections (fat bands).",
      "properties": {
        "kind": { "const": "bands" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["kpath", "eigenvalues"],
          "properties": {
            "kpath": { "$ref": "#/$defs/JsonMember" },
            "eigenvalues": { "$ref": "#/$defs/BandsEigenvalues" },
            "projections": { "$ref": "#/$defs/BinaryMember" }
          }
        }
      }
    },
    "SectionDOSTotal": {
      "properties": {
        "kind": { "const": "dos.total" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["energies", "dos"],
          "properties": {
            "energies": { "$ref": "#/$defs/BinaryMember" },
            "dos": { "$ref": "#/$defs/BinaryMember" }
          }
        }
      }
    },
    "SectionDOSProjected": {
      "properties": {
        "kind": { "const": "dos.projected" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["energies", "projections"],
          "properties": {
            "energies": { "$ref": "#/$defs/BinaryMember" },
            "projections": { "$ref": "#/$defs/BinaryMember" }
          }
        }
      }
    },
    "SectionDOSCOOP": {
      "properties": {
        "kind": { "const": "dos.coop" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["energies", "projections", "integrated", "meta"],
          "properties": {
            "energies": { "$ref": "#/$defs/BinaryMember" },
            "projections": { "$ref": "#/$defs/BinaryMember" },
            "integrated": { "$ref": "#/$defs/BinaryMember" },
            "meta": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionDOSCOHP": {
      "properties": {
        "kind": { "const": "dos.cohp" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["energies", "projections", "integrated", "meta"],
          "properties": {
            "energies": { "$ref": "#/$defs/BinaryMember" },
            "projections": { "$ref": "#/$defs/BinaryMember" },
            "integrated": { "$ref": "#/$defs/BinaryMember" },
            "meta": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionStructureSymmetry": {
      "properties": {
        "kind": { "const": "structure.symmetry" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["data"],
          "properties": {
            "data": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionBonds": {
      "properties": {
        "kind": { "const": "bonds" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["bonds"],
          "properties": {
            "bonds": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionBondOrders": {
      "description": "Bond-order table — Mayer / Wiberg bond orders with atom-pair labels and distances. Specified at design_qvf_format.md § 4.15.",
      "properties": {
        "kind": { "const": "bond_orders" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["bond_orders"],
          "properties": {
            "bond_orders": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionSCFHistory": {
      "properties": {
        "kind": { "const": "scf_history" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["iterations"],
          "properties": {
            "iterations": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "CitationsReferences": {
      "type": "object",
      "additionalProperties": false,
      "required": ["path", "format", "sha256"],
      "description": "BibTeX bytes are carried as a binary member; consumers decode as UTF-8.",
      "properties": {
        "path": { "$ref": "#/$defs/ZipPath" },
        "format": { "const": "binary" },
        "sha256": { "$ref": "#/$defs/Sha256Hex" }
      }
    },
    "SectionCitations": {
      "properties": {
        "kind": { "const": "citations" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["references"],
          "properties": {
            "references": { "$ref": "#/$defs/CitationsReferences" }
          }
        }
      }
    },
    "SectionBasisAO": {
      "description": "Basis-function visualisation — one atomic orbital (contracted shell or individual primitive) evaluated on a 3-D grid. The `ao_metadata` object carries per-function quantum numbers and provenance; the `grid` + `data` members follow the same contract as all volume.* sections.",
      "properties": {
        "kind": { "const": "basis.ao" },
        "ao_metadata": {
          "type": "object",
          "additionalProperties": false,
          "required": [
            "atom_index",
            "atom_symbol",
            "shell_index",
            "primitive_index",
            "angular_momentum",
            "shell_type",
            "exponent",
            "coefficient",
            "is_primitive",
            "is_contracted",
            "ao_index"
          ],
          "properties": {
            "atom_index": { "type": "integer", "minimum": 0 },
            "atom_symbol": { "type": "string", "minLength": 1, "maxLength": 3 },
            "shell_index": { "type": "integer", "minimum": 0 },
            "primitive_index": { "type": "integer", "minimum": 0 },
            "angular_momentum": {
              "type": "array",
              "items": { "type": "integer" },
              "minItems": 2,
              "maxItems": 2
            },
            "shell_type": {
              "type": "string",
              "enum": ["s", "p", "sp", "d", "f", "g", "h"]
            },
            "exponent": { "type": "number", "exclusiveMinimum": 0 },
            "coefficient": { "type": "number" },
            "is_primitive": { "type": "boolean" },
            "is_contracted": { "type": "boolean" },
            "ao_index": { "type": "integer", "minimum": 0 },
            "basis_label": { "type": "string" }
          }
        },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["grid", "data"],
          "properties": {
            "grid": { "$ref": "#/$defs/JsonMember" },
            "data": { "$ref": "#/$defs/Volume3DBinary" }
          }
        }
      }
    },
    "SectionEquationOfState": {
      "description": "Equation of state — volume-energy data points and fitted EOS parameters. Specified at design_qvf_format.md § 4.14.",
      "properties": {
        "kind": { "const": "equation_of_state" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["volumes", "energies", "fit"],
          "properties": {
            "volumes": { "$ref": "#/$defs/BinaryMember" },
            "energies": { "$ref": "#/$defs/BinaryMember" },
            "fit": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionFermiSurface": {
      "description": "Fermi surface — 3D k-space energy grid near E_F for metallic periodic systems. Specified at design_qvf_format.md § 4.12.",
      "properties": {
        "kind": { "const": "fermi_surface" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["mesh", "energies"],
          "properties": {
            "mesh": { "$ref": "#/$defs/JsonMember" },
            "energies": { "$ref": "#/$defs/Volume4DBinary" }
          }
        }
      }
    },
    "SectionPhononBands": {
      "description": "Phonon band structure — q-path and phonon frequencies along a Brillouin-zone path. Specified at design_qvf_format.md § 4.13.",
      "properties": {
        "kind": { "const": "phonon_bands" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["qpath", "frequencies"],
          "properties": {
            "qpath": { "$ref": "#/$defs/JsonMember" },
            "frequencies": { "$ref": "#/$defs/BinaryMember" }
          }
        }
      }
    },
    "SectionPhononDOS": {
      "description": "Phonon density of states — frequency grid and total phonon DOS. Specified at design_qvf_format.md § 4.13.",
      "properties": {
        "kind": { "const": "phonon_dos" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["meta", "frequencies", "dos"],
          "properties": {
            "meta": { "$ref": "#/$defs/JsonMember" },
            "frequencies": { "$ref": "#/$defs/BinaryMember" },
            "dos": { "$ref": "#/$defs/BinaryMember" }
          }
        }
      }
    },
    "SectionTopologyQTAIM": {
      "description": "QTAIM topological analysis — critical points and bond paths from electron-density topology. Specified at design_qvf_format.md § 4.16.",
      "properties": {
        "kind": { "const": "topology.qtaim" },
        "members": {
          "type": "object",
          "additionalProperties": false,
          "required": ["critical_points"],
          "properties": {
            "critical_points": { "$ref": "#/$defs/JsonMember" }
          }
        }
      }
    },
    "SectionVendor": {
      "description": "Vendor-namespace section. The `kind` must start with `x_<vendor>`; member shape is unconstrained except that every member is a valid JsonMember or BinaryMember.",
      "properties": {
        "kind": {
          "type": "string",
          "pattern": "^x_[A-Za-z0-9_]+(\\.[A-Za-z0-9_.-]+)?$"
        },
        "members": {
          "type": "object",
          "additionalProperties": {
            "oneOf": [
              { "$ref": "#/$defs/JsonMember" },
              { "$ref": "#/$defs/BinaryMember" }
            ]
          }
        }
      }
    },
    "Thermochemistry": {
      "type": "object",
      "additionalProperties": false,
      "description": "Thermochemical corrections at manifest root (QVF spec § 4.7). All energy quantities in Hartree.",
      "properties": {
        "zpve_eh": {
          "type": "number",
          "description": "Zero-point vibrational energy (Hartree)."
        },
        "enthalpy_eh": {
          "type": "number",
          "description": "Thermal-corrected enthalpy (Hartree)."
        },
        "entropy_cal_mol_k": {
          "type": "number",
          "description": "Entropy (cal / mol / K)."
        },
        "gibbs_free_energy_eh": {
          "type": "number",
          "description": "Gibbs free energy (Hartree)."
        },
        "temperature_k": {
          "type": "number",
          "exclusiveMinimum": 0,
          "description": "Temperature (K)."
        },
        "pressure_atm": {
          "type": "number",
          "exclusiveMinimum": 0,
          "description": "Pressure (atm)."
        }
      }
    },
    "DipoleMoment": {
      "type": "object",
      "additionalProperties": false,
      "description": "Dipole moment at manifest root (QVF spec § 4.7).",
      "properties": {
        "total_debye": {
          "type": "number",
          "description": "Total dipole magnitude (Debye)."
        },
        "vector_debye": {
          "$ref": "#/$defs/Vec3",
          "description": "Dipole vector components (Debye)."
        },
        "origin": {
          "type": "string",
          "description": "Reference point for the dipole (e.g. center_of_mass, origin)."
        }
      }
    },
    "Constraints": {
      "type": "object",
      "additionalProperties": false,
      "description": "Geometry optimisation constraints (QVF spec § 4.7).",
      "properties": {
        "frozen_atoms": {
          "type": "array",
          "items": { "type": "integer", "minimum": 0 },
          "description": "Zero-based indices of atoms frozen during optimisation."
        },
        "distance_constraints": {
          "type": "array",
          "items": {
            "type": "object",
            "additionalProperties": false,
            "required": ["atoms", "target_angstrom"],
            "properties": {
              "atoms": {
                "type": "array",
                "items": { "type": "integer", "minimum": 0 },
                "minItems": 2,
                "maxItems": 2
              },
              "target_angstrom": { "type": "number", "exclusiveMinimum": 0 }
            }
          }
        }
      }
    },
    "Extensions": {
      "type": "object",
      "additionalProperties": false,
      "patternProperties": {
        "^x_[A-Za-z0-9_]+$": {
          "type": "object",
          "additionalProperties": false,
          "required": ["version"],
          "properties": {
            "version": { "type": "string", "minLength": 1 },
            "schema_uri": { "type": "string", "format": "uri" },
            "critical": { "type": "boolean", "default": false }
          }
        }
      },
      "description": "Extension governance block. Maps vendor namespace prefix (without x_ — the x_ is implied from section kinds) to its version, optional schema URI, and critical flag (QVF spec § 5.4)."
    }
  }
}