mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.6.5.post0__py3-none-any.whl

mat3ra/esse/models/materials_category/defects/{zero_dimensional/complex/pair.py → two_dimensional/grain_boundary_plane/configuration.py}

@@ -1,5 +1,5 @@
 # generated by datamodel-codegen:
-#   filename:  materials_category/defects/zero_dimensional/complex/pair.json
+#   filename:  materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json
 #   version:   0.28.5
 
 from __future__ import annotations
@@ -7,128 +7,13 @@ from __future__ import annotations
 from enum import Enum
 from typing import Any, Dict, List, Literal, Optional, Union
 
-from pydantic import BaseModel, Field, RootModel, confloat, conint
+from pydantic import BaseModel, Field, RootModel, confloat, conint, constr
 
 
-class ChemicalElement(Enum):
-    H = "H"
-    He = "He"
-    Li = "Li"
-    Be = "Be"
-    B = "B"
-    C = "C"
-    N = "N"
-    O = "O"
-    F = "F"
-    Ne = "Ne"
-    Na = "Na"
-    Mg = "Mg"
-    Al = "Al"
-    Si = "Si"
-    P = "P"
-    S = "S"
-    Cl = "Cl"
-    Ar = "Ar"
-    K = "K"
-    Ca = "Ca"
-    Sc = "Sc"
-    Ti = "Ti"
-    V = "V"
-    Cr = "Cr"
-    Mn = "Mn"
-    Fe = "Fe"
-    Co = "Co"
-    Ni = "Ni"
-    Cu = "Cu"
-    Zn = "Zn"
-    Ga = "Ga"
-    Ge = "Ge"
-    As = "As"
-    Se = "Se"
-    Br = "Br"
-    Kr = "Kr"
-    Rb = "Rb"
-    Sr = "Sr"
-    Y = "Y"
-    Zr = "Zr"
-    Nb = "Nb"
-    Mo = "Mo"
-    Tc = "Tc"
-    Ru = "Ru"
-    Rh = "Rh"
-    Pd = "Pd"
-    Ag = "Ag"
-    Cd = "Cd"
-    In = "In"
-    Sn = "Sn"
-    Sb = "Sb"
-    Te = "Te"
-    I = "I"
-    Xe = "Xe"
-    Cs = "Cs"
-    Ba = "Ba"
-    La = "La"
-    Ce = "Ce"
-    Pr = "Pr"
-    Nd = "Nd"
-    Pm = "Pm"
-    Sm = "Sm"
-    Eu = "Eu"
-    Gd = "Gd"
-    Tb = "Tb"
-    Dy = "Dy"
-    Ho = "Ho"
-    Er = "Er"
-    Tm = "Tm"
-    Yb = "Yb"
-    Lu = "Lu"
-    Hf = "Hf"
-    Ta = "Ta"
-    W = "W"
-    Re = "Re"
-    Os = "Os"
-    Ir = "Ir"
-    Pt = "Pt"
-    Au = "Au"
-    Hg = "Hg"
-    Tl = "Tl"
-    Pb = "Pb"
-    Bi = "Bi"
-    Po = "Po"
-    At = "At"
-    Rn = "Rn"
-    Fr = "Fr"
-    Ra = "Ra"
-    Ac = "Ac"
-    Th = "Th"
-    Pa = "Pa"
-    U = "U"
-    Np = "Np"
-    Pu = "Pu"
-    Am = "Am"
-    Cm = "Cm"
-    Bk = "Bk"
-    Cf = "Cf"
-    Es = "Es"
-    Fm = "Fm"
-    Md = "Md"
-    No = "No"
-    Lr = "Lr"
-    Rf = "Rf"
-    Db = "Db"
-    Sg = "Sg"
-    Bh = "Bh"
-    Hs = "Hs"
-    Mt = "Mt"
-    Ds = "Ds"
-    Rg = "Rg"
-    Cn = "Cn"
-    Nh = "Nh"
-    Fl = "Fl"
-    Mc = "Mc"
-    Lv = "Lv"
-    Ts = "Ts"
-    Og = "Og"
+class AxisEnum(Enum):
+    x = "x"
+    y = "y"
+    z = "z"
 
 
 class Value(Enum):
@@ -252,13 +137,13 @@ class Value(Enum):
     Og = "Og"
 
 
-class Value29(Enum):
+class Value33(Enum):
     X = "X"
     Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: Union[Value, Value29]
+    value: Union[Value, Value33]
     """
     All elements, including extra elements
     """
@@ -406,30 +291,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name123(Enum):
+class Name104(Enum):
     density = "density"
 
 
-class Units63(Enum):
+class Units46(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units63] = None
+    units: Optional[Units46] = None
     value: float
 
 
-class Units64(Enum):
+class Units47(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units64] = None
+    units: Optional[Units47] = None
     value: float
 
 
-class Name124(Enum):
+class Name105(Enum):
     symmetry = "symmetry"
 
 
@@ -449,7 +334,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name125(Enum):
+class Name106(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -462,7 +347,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name126(Enum):
+class Name107(Enum):
     p_norm = "p-norm"
 
 
@@ -475,7 +360,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name127(Enum):
+class Name108(Enum):
     inchi = "inchi"
 
 
@@ -484,7 +369,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name128(Enum):
+class Name109(Enum):
     inchi_key = "inchi_key"
 
 
@@ -563,7 +448,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name129(Enum):
+class Name110(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -576,7 +461,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name129
+    name: Name110
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -651,28 +536,44 @@ class MaterialSchema(BaseModel):
     metadata: Optional[Dict[str, Any]] = None
 
 
-class PointDefectConfigurationSchema(BaseModel):
-    type: str
+class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
+    root: List[int]
+
+
+class SlabConfigurationSchema(BaseModel):
+    bulk: Optional[MaterialSchema] = Field(None, title="material schema")
+    miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
+    """
+    Miller indices for crystallographic plane designation
     """
-    The type of point defect
+    number_of_layers: Optional[conint(ge=1)] = Field(1, title="Number of Layers Schema")
     """
-    coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
-    chemical_element: Optional[ChemicalElement] = None
-    use_cartesian_coordinates: Optional[bool] = False
+    Number of atomic layers in a structural component
     """
-    Whether coordinates are in cartesian rather than fractional coordinates
+    vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Thickness Schema")
     """
-    host: Optional[MaterialSchema] = None
+    Vacuum thickness in Angstroms
     """
-    The base host for the defect
+    xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
+        default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
+        max_length=2,
+        min_length=2,
+        title="Supercell Matrix 2D Schema",
+    )
     """
-    isExternal: Optional[bool] = False
+    Supercell matrix for xy plane transformations
     """
-    Whether the defect is external to the host material
+    use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell")
+    """
+    Whether to use conventional cell when generating the slab.
+    """
+    use_orthogonal_z: Optional[bool] = Field(True, title="Use Orthogonal Z")
+    """
+    Whether to make vector c orthogonal to ab plane for the slab cell.
     """
 
 
-class Value30(Enum):
+class ChemicalElements(Enum):
     H = "H"
     He = "He"
     Li = "Li"
@@ -793,316 +694,20 @@ class Value30(Enum):
     Og = "Og"
 
 
-class Value31(Enum):
-    X = "X"
-    Vac = "Vac"
-
-
-class AtomicElementSchema13(BaseModel):
-    value: Union[Value30, Value31]
-    """
-    All elements, including extra elements
-    """
-    id: int
-    """
-    integer id of this entry
-    """
-
-
-class BasisSchema11(BaseModel):
-    elements: List[AtomicElementSchema13] = Field(..., title="atomic elements schema")
-    """
-    atomic elements schema
-    """
-    coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
-    """
-    atomic coordinates schema
-    """
-    units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
-    labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
-    """
-    atomic labels schema
-    """
-
-
-class LatticeVectorsSchema11(BaseModel):
-    a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
-    b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
-    c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
-    alat: Optional[float] = 1
-    """
-    lattice parameter for fractional coordinates
-    """
-    units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
-
-
-class LatticeUnitsSchema12(BaseModel):
-    length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
-    angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
-
-
-class LatticeSchema11(BaseModel):
-    a: float
-    """
-    length of the first lattice vector
-    """
-    b: float
-    """
-    length of the second lattice vector
-    """
-    c: float
-    """
-    length of the third lattice vector
-    """
-    alpha: float
-    """
-    angle between first and second lattice vector
-    """
-    beta: float
-    """
-    angle between second and third lattice vector
-    """
-    gamma: float
-    """
-    angle between first and third lattice vector
-    """
-    vectors: Optional[LatticeVectorsSchema11] = Field(None, title="lattice vectors schema")
-    type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
-    units: Optional[LatticeUnitsSchema12] = Field(
-        default_factory=lambda: LatticeUnitsSchema12.model_validate({"length": "angstrom", "angle": "degree"}),
-        title="Lattice units schema",
+class TerminationSchema(BaseModel):
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+        ..., title="Chemical Elements"
     )
-
-
-class Name130(Enum):
-    volume = "volume"
-
-
-class Units65(Enum):
-    angstrom_3 = "angstrom^3"
-
-
-class VolumeSchema11(BaseModel):
-    name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units65] = None
-    value: float
-
-
-class Name131(Enum):
-    density = "density"
-
-
-class Units66(Enum):
-    g_cm_3 = "g/cm^3"
-
-
-class DensitySchema12(BaseModel):
-    name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units66] = None
-    value: float
-
-
-class Units67(Enum):
-    angstrom = "angstrom"
-
-
-class ScalarSchema12(BaseModel):
-    units: Optional[Units67] = None
-    value: float
-
-
-class Name132(Enum):
-    symmetry = "symmetry"
-
-
-class SymmetrySchema11(BaseModel):
-    pointGroupSymbol: Optional[str] = None
-    """
-    point group symbol in Schoenflies notation
-    """
-    spaceGroupSymbol: Optional[str] = None
-    """
-    space group symbol in Hermann–Mauguin notation
-    """
-    tolerance: Optional[ScalarSchema12] = Field(None, title="scalar schema")
-    """
-    tolerance used for symmetry calculation
-    """
-    name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
-
-
-class Name133(Enum):
-    elemental_ratio = "elemental_ratio"
-
-
-class ElementalRatio12(BaseModel):
-    name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
-    value: confloat(ge=0.0, le=1.0)
-    element: Optional[str] = None
-    """
-    the element this ratio is for
-    """
-
-
-class Name134(Enum):
-    p_norm = "p-norm"
-
-
-class PNorm12(BaseModel):
-    name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
-    degree: Optional[int] = None
-    """
-    degree of the dimensionality of the norm
-    """
-    value: float
-
-
-class Name135(Enum):
-    inchi = "inchi"
-
-
-class InChIRepresentationSchema12(BaseModel):
-    name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
-    value: str
-
-
-class Name136(Enum):
-    inchi_key = "inchi_key"
-
-
-class InChIKeyRepresentationSchema12(BaseModel):
-    name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
-    value: str
-
-
-class DerivedPropertiesSchema12(
-    RootModel[
-        Union[
-            VolumeSchema11,
-            DensitySchema12,
-            SymmetrySchema11,
-            ElementalRatio12,
-            PNorm12,
-            InChIRepresentationSchema12,
-            InChIKeyRepresentationSchema12,
-        ]
-    ]
-):
-    root: Union[
-        VolumeSchema11,
-        DensitySchema12,
-        SymmetrySchema11,
-        ElementalRatio12,
-        PNorm12,
-        InChIRepresentationSchema12,
-        InChIKeyRepresentationSchema12,
-    ] = Field(..., discriminator="name")
-
-
-class Name137(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class MaterialConsistencyCheckSchema11(BaseModel):
-    name: Name137
-    """
-    Name of the consistency check that is performed, which is listed in an enum.
-    """
-    key: str
-    """
-    Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
     """
-    severity: Severity
-    """
-    Severity level of the problem, which is used in UI to differentiate.
-    """
-    message: str
-    """
-    Message generated by the consistency check describing the problem.
-    """
-
-
-class MaterialSchema10(BaseModel):
-    formula: Optional[str] = None
-    """
-    reduced chemical formula
-    """
-    unitCellFormula: Optional[str] = None
-    """
-    chemical formula based on the number of atoms of each element in the supercell
-    """
-    basis: BasisSchema11 = Field(..., title="basis schema")
-    lattice: LatticeSchema11 = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema12]] = Field(None, title="derived properties schema")
-    external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
-    """
-    information about a database source
-    """
-    src: Optional[FileSourceSchema] = Field(None, title="file source schema")
-    """
-    file source with the information inside
-    """
-    scaledHash: Optional[str] = None
-    """
-    Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
-    """
-    icsdId: Optional[int] = None
-    """
-    Corresponding ICSD id of the material
-    """
-    isNonPeriodic: Optional[bool] = None
-    """
-    Whether to work in the finite molecular picture (usually with atomic orbital basis)
-    """
-    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema11]] = None
-    field_id: Optional[str] = Field(None, alias="_id")
-    """
-    entity identity
-    """
-    slug: Optional[str] = None
-    """
-    entity slug
-    """
-    systemName: Optional[str] = None
-    schemaVersion: Optional[str] = "2022.8.16"
-    """
-    entity's schema version. Used to distinct between different schemas.
-    """
-    name: Optional[str] = None
+    Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
     """
-    entity name
+    space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
     """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
+    Space group symmetry designation for the termination
     """
-    metadata: Optional[Dict[str, Any]] = None
 
 
-class PointDefectConfigurationSchema2(BaseModel):
-    type: str
-    """
-    The type of point defect
-    """
-    coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
-    chemical_element: Optional[ChemicalElement] = None
-    use_cartesian_coordinates: Optional[bool] = False
-    """
-    Whether coordinates are in cartesian rather than fractional coordinates
-    """
-    host: Optional[MaterialSchema10] = None
-    """
-    The base host for the defect
-    """
-    isExternal: Optional[bool] = False
-    """
-    Whether the defect is external to the host material
-    """
-
-
-class Value32(Enum):
+class Value34(Enum):
     H = "H"
     He = "He"
     Li = "Li"
@@ -1223,13 +828,13 @@ class Value32(Enum):
     Og = "Og"
 
 
-class Value33(Enum):
+class Value35(Enum):
     X = "X"
     Vac = "Vac"
 
 
-class AtomicElementSchema14(BaseModel):
-    value: Union[Value32, Value33]
+class AtomicElementSchema16(BaseModel):
+    value: Union[Value34, Value35]
     """
     All elements, including extra elements
     """
@@ -1239,8 +844,8 @@ class AtomicElementSchema14(BaseModel):
     """
 
 
-class BasisSchema12(BaseModel):
-    elements: List[AtomicElementSchema14] = Field(..., title="atomic elements schema")
+class BasisSchema14(BaseModel):
+    elements: List[AtomicElementSchema16] = Field(..., title="atomic elements schema")
     """
     atomic elements schema
     """
@@ -1255,7 +860,7 @@ class BasisSchema12(BaseModel):
     """
 
 
-class LatticeVectorsSchema12(BaseModel):
+class LatticeVectorsSchema13(BaseModel):
     a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
     c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
@@ -1271,7 +876,7 @@ class LatticeUnitsSchema13(BaseModel):
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
-class LatticeSchema12(BaseModel):
+class LatticeSchema13(BaseModel):
     a: float
     """
     length of the first lattice vector
@@ -1296,7 +901,7 @@ class LatticeSchema12(BaseModel):
     """
     angle between first and third lattice vector
     """
-    vectors: Optional[LatticeVectorsSchema12] = Field(None, title="lattice vectors schema")
+    vectors: Optional[LatticeVectorsSchema13] = Field(None, title="lattice vectors schema")
     type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
     units: Optional[LatticeUnitsSchema13] = Field(
         default_factory=lambda: LatticeUnitsSchema13.model_validate({"length": "angstrom", "angle": "degree"}),
@@ -1304,48 +909,48 @@ class LatticeSchema12(BaseModel):
     )
 
 
-class Name138(Enum):
+class Name111(Enum):
     volume = "volume"
 
 
-class Units68(Enum):
+class Units48(Enum):
     angstrom_3 = "angstrom^3"
 
 
-class VolumeSchema12(BaseModel):
+class VolumeSchema13(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units68] = None
+    units: Optional[Units48] = None
     value: float
 
 
-class Name139(Enum):
+class Name112(Enum):
     density = "density"
 
 
-class Units69(Enum):
+class Units49(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema13(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units69] = None
+    units: Optional[Units49] = None
     value: float
 
 
-class Units70(Enum):
+class Units50(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema13(BaseModel):
-    units: Optional[Units70] = None
+class ScalarSchema14(BaseModel):
+    units: Optional[Units50] = None
     value: float
 
 
-class Name140(Enum):
+class Name113(Enum):
     symmetry = "symmetry"
 
 
-class SymmetrySchema12(BaseModel):
+class SymmetrySchema13(BaseModel):
     pointGroupSymbol: Optional[str] = None
     """
     point group symbol in Schoenflies notation
@@ -1354,14 +959,14 @@ class SymmetrySchema12(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema13] = Field(None, title="scalar schema")
+    tolerance: Optional[ScalarSchema14] = Field(None, title="scalar schema")
     """
     tolerance used for symmetry calculation
     """
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name141(Enum):
+class Name114(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -1374,7 +979,7 @@ class ElementalRatio13(BaseModel):
     """
 
 
-class Name142(Enum):
+class Name115(Enum):
     p_norm = "p-norm"
 
 
@@ -1387,7 +992,7 @@ class PNorm13(BaseModel):
     value: float
 
 
-class Name143(Enum):
+class Name116(Enum):
     inchi = "inchi"
 
 
@@ -1396,7 +1001,7 @@ class InChIRepresentationSchema13(BaseModel):
     value: str
 
 
-class Name144(Enum):
+class Name117(Enum):
     inchi_key = "inchi_key"
 
 
@@ -1408,9 +1013,9 @@ class InChIKeyRepresentationSchema13(BaseModel):
 class DerivedPropertiesSchema13(
     RootModel[
         Union[
-            VolumeSchema12,
+            VolumeSchema13,
             DensitySchema13,
-            SymmetrySchema12,
+            SymmetrySchema13,
             ElementalRatio13,
             PNorm13,
             InChIRepresentationSchema13,
@@ -1419,9 +1024,9 @@ class DerivedPropertiesSchema13(
     ]
 ):
     root: Union[
-        VolumeSchema12,
+        VolumeSchema13,
         DensitySchema13,
-        SymmetrySchema12,
+        SymmetrySchema13,
         ElementalRatio13,
         PNorm13,
         InChIRepresentationSchema13,
@@ -1429,14 +1034,14 @@ class DerivedPropertiesSchema13(
     ] = Field(..., discriminator="name")
 
 
-class Name145(Enum):
+class Name118(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
-class MaterialConsistencyCheckSchema12(BaseModel):
-    name: Name145
+class MaterialConsistencyCheckSchema13(BaseModel):
+    name: Name118
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -1454,7 +1059,7 @@ class MaterialConsistencyCheckSchema12(BaseModel):
     """
 
 
-class MaterialSchema11(BaseModel):
+class MaterialSchema13(BaseModel):
     formula: Optional[str] = None
     """
     reduced chemical formula
@@ -1463,8 +1068,8 @@ class MaterialSchema11(BaseModel):
     """
     chemical formula based on the number of atoms of each element in the supercell
     """
-    basis: BasisSchema12 = Field(..., title="basis schema")
-    lattice: LatticeSchema12 = Field(..., title="lattice schema")
+    basis: BasisSchema14 = Field(..., title="basis schema")
+    lattice: LatticeSchema13 = Field(..., title="lattice schema")
     derivedProperties: Optional[List[DerivedPropertiesSchema13]] = Field(None, title="derived properties schema")
     external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
     """
@@ -1486,7 +1091,7 @@ class MaterialSchema11(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
-    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema12]] = None
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema13]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -1511,24 +1116,85 @@ class MaterialSchema11(BaseModel):
     metadata: Optional[Dict[str, Any]] = None
 
 
-class PairDefectSchema(BaseModel):
-    point_defect_configuration_1: Optional[PointDefectConfigurationSchema] = Field(
-        None, title="Point Defect Configuration Schema"
+class SlabConfigurationSchema2(BaseModel):
+    bulk: Optional[MaterialSchema13] = Field(None, title="material schema")
+    miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
+    """
+    Miller indices for crystallographic plane designation
+    """
+    number_of_layers: Optional[conint(ge=1)] = Field(1, title="Number of Layers Schema")
+    """
+    Number of atomic layers in a structural component
+    """
+    vacuum: Optional[confloat(ge=0.0)] = Field(5, title="Vacuum Thickness Schema")
+    """
+    Vacuum thickness in Angstroms
+    """
+    xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
+        default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
+        max_length=2,
+        min_length=2,
+        title="Supercell Matrix 2D Schema",
     )
     """
-    Configuration for point defects that require a crystal reference
+    Supercell matrix for xy plane transformations
     """
-    point_defect_configuration_2: Optional[PointDefectConfigurationSchema2] = Field(
-        None, title="Point Defect Configuration Schema"
+    use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell")
+    """
+    Whether to use conventional cell when generating the slab.
+    """
+    use_orthogonal_z: Optional[bool] = Field(True, title="Use Orthogonal Z")
+    """
+    Whether to make vector c orthogonal to ab plane for the slab cell.
+    """
+
+
+class TerminationSchema2(BaseModel):
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+        ..., title="Chemical Elements"
     )
     """
-    Configuration for point defects that require a crystal reference
+    Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
+    """
+    space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
+    """
+    Space group symmetry designation for the termination
+    """
+
+
+class SlabInStackConfigurationSchema(BaseModel):
+    stack_component: Optional[str] = None
+    """
+    Component of the stack (e.g., slab1, slab2)
+    """
+    distance_to_next_slab: Optional[float] = 3
+    """
+    Distance to the next slab in the stack, in Angstroms
+    """
+    slab_configuration: SlabConfigurationSchema2 = Field(..., title="Slab Configuration Schema")
+    """
+    Configuration for creating a slab from a bulk material
+    """
+    termination: TerminationSchema2 = Field(..., title="Termination Schema")
+    """
+    Defines a specific termination of a slab
+    """
+
+
+class GrainBoundaryPlaneConfigurationSchema(BaseModel):
+    stacking_direction: Optional[AxisEnum] = Field("x", title="Axis Enum")
+    """
+    The axis along which the slabs are stacked
+    """
+    slab_configuration: SlabConfigurationSchema = Field(..., title="Slab Configuration Schema")
+    """
+    Configuration for creating a slab from a bulk material
     """
-    host: Optional[MaterialSchema11] = None
+    termination: TerminationSchema = Field(..., title="Termination Schema")
     """
-    The base host for the defect
+    Defines a specific termination of a slab
     """
-    isExternal: Optional[bool] = False
+    stack_slab_configurations: List[SlabInStackConfigurationSchema] = Field(..., max_length=2, min_length=2)
     """
-    Whether the defect is external to the host material
+    List of slab configurations for the slabs in the stack
     """