mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.post2__py3-none-any.whl

mat3ra/esse/models/materials_category/defects/two_dimensional/{slab_grain_boundary → grain_boundary_plane}/configuration.py

@@ -1,5 +1,5 @@
 # generated by datamodel-codegen:
-#   filename:  materials_category/defects/two_dimensional/slab_grain_boundary/configuration.json
+#   filename:  materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json
 #   version:   0.28.5
 
 from __future__ import annotations
@@ -7,13 +7,145 @@ 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 AxisEnum(Enum):
+    x = "x"
+    y = "y"
+    z = "z"
+
+
+class Value(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 Value33(Enum):
+    X = "X"
+    Vac = "Vac"
 
 
 class AtomicElementSchema(BaseModel):
-    value: str
+    value: Union[Value, Value33]
     """
-    value of this entry
+    All elements, including extra elements
     """
     id: int
     """
@@ -159,30 +291,30 @@ class VolumeSchema(BaseModel):
     value: float
 
 
-class Name80(Enum):
+class Name104(Enum):
     density = "density"
 
 
-class Units37(Enum):
+class Units46(Enum):
     g_cm_3 = "g/cm^3"
 
 
 class DensitySchema(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units37] = None
+    units: Optional[Units46] = None
     value: float
 
 
-class Units38(Enum):
+class Units47(Enum):
     angstrom = "angstrom"
 
 
 class ScalarSchema(BaseModel):
-    units: Optional[Units38] = None
+    units: Optional[Units47] = None
     value: float
 
 
-class Name81(Enum):
+class Name105(Enum):
     symmetry = "symmetry"
 
 
@@ -202,7 +334,7 @@ class SymmetrySchema(BaseModel):
     name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
 
 
-class Name82(Enum):
+class Name106(Enum):
     elemental_ratio = "elemental_ratio"
 
 
@@ -215,7 +347,7 @@ class ElementalRatio(BaseModel):
     """
 
 
-class Name83(Enum):
+class Name107(Enum):
     p_norm = "p-norm"
 
 
@@ -228,7 +360,7 @@ class PNorm(BaseModel):
     value: float
 
 
-class Name84(Enum):
+class Name108(Enum):
     inchi = "inchi"
 
 
@@ -237,7 +369,7 @@ class InChIRepresentationSchema(BaseModel):
     value: str
 
 
-class Name85(Enum):
+class Name109(Enum):
     inchi_key = "inchi_key"
 
 
@@ -316,7 +448,7 @@ class FileSourceSchema(BaseModel):
     """
 
 
-class Name86(Enum):
+class Name110(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
@@ -329,7 +461,7 @@ class Severity(Enum):
 
 
 class MaterialConsistencyCheckSchema(BaseModel):
-    name: Name86
+    name: Name110
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -433,20 +565,287 @@ class SlabConfigurationSchema(BaseModel):
     """
     use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell")
     """
-    Whether to 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 ChemicalElements(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 TerminationSchema(BaseModel):
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+        ..., title="Chemical Elements"
+    )
+    """
+    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")
     """
-    use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z")
+    Space group symmetry designation for the termination
     """
-    Whether to make z-axis orthogonal
+
+
+class Value34(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 Value35(Enum):
+    X = "X"
+    Vac = "Vac"
+
+
+class AtomicElementSchema16(BaseModel):
+    value: Union[Value34, Value35]
+    """
+    All elements, including extra elements
     """
-    make_primitive: Optional[bool] = Field(False, title="Make Primitive")
+    id: int
     """
-    Whether to make the slab primitive
+    integer id of this entry
     """
 
 
-class BasisSchema11(BaseModel):
-    elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
+class BasisSchema14(BaseModel):
+    elements: List[AtomicElementSchema16] = Field(..., title="atomic elements schema")
     """
     atomic elements schema
     """
@@ -461,7 +860,7 @@ class BasisSchema11(BaseModel):
     """
 
 
-class LatticeVectorsSchema10(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")
@@ -472,12 +871,12 @@ class LatticeVectorsSchema10(BaseModel):
     units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
 
 
-class LatticeUnitsSchema10(BaseModel):
+class LatticeUnitsSchema13(BaseModel):
     length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
     angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
 
 
-class LatticeSchema10(BaseModel):
+class LatticeSchema13(BaseModel):
     a: float
     """
     length of the first lattice vector
@@ -502,56 +901,56 @@ class LatticeSchema10(BaseModel):
     """
     angle between first and third lattice vector
     """
-    vectors: Optional[LatticeVectorsSchema10] = 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[LatticeUnitsSchema10] = Field(
-        default_factory=lambda: LatticeUnitsSchema10.model_validate({"length": "angstrom", "angle": "degree"}),
+    units: Optional[LatticeUnitsSchema13] = Field(
+        default_factory=lambda: LatticeUnitsSchema13.model_validate({"length": "angstrom", "angle": "degree"}),
         title="Lattice units schema",
     )
 
 
-class Name87(Enum):
+class Name111(Enum):
     volume = "volume"
 
 
-class Units39(Enum):
+class Units48(Enum):
     angstrom_3 = "angstrom^3"
 
 
-class VolumeSchema10(BaseModel):
+class VolumeSchema13(BaseModel):
     name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units39] = None
+    units: Optional[Units48] = None
     value: float
 
 
-class Name88(Enum):
+class Name112(Enum):
     density = "density"
 
 
-class Units40(Enum):
+class Units49(Enum):
     g_cm_3 = "g/cm^3"
 
 
-class DensitySchema10(BaseModel):
+class DensitySchema13(BaseModel):
     name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units40] = None
+    units: Optional[Units49] = None
     value: float
 
 
-class Units41(Enum):
+class Units50(Enum):
     angstrom = "angstrom"
 
 
-class ScalarSchema11(BaseModel):
-    units: Optional[Units41] = None
+class ScalarSchema14(BaseModel):
+    units: Optional[Units50] = None
     value: float
 
 
-class Name89(Enum):
+class Name113(Enum):
     symmetry = "symmetry"
 
 
-class SymmetrySchema10(BaseModel):
+class SymmetrySchema13(BaseModel):
     pointGroupSymbol: Optional[str] = None
     """
     point group symbol in Schoenflies notation
@@ -560,18 +959,18 @@ class SymmetrySchema10(BaseModel):
     """
     space group symbol in Hermann–Mauguin notation
     """
-    tolerance: Optional[ScalarSchema11] = 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 Name90(Enum):
+class Name114(Enum):
     elemental_ratio = "elemental_ratio"
 
 
-class ElementalRatio10(BaseModel):
+class ElementalRatio13(BaseModel):
     name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
     value: confloat(ge=0.0, le=1.0)
     element: Optional[str] = None
@@ -580,11 +979,11 @@ class ElementalRatio10(BaseModel):
     """
 
 
-class Name91(Enum):
+class Name115(Enum):
     p_norm = "p-norm"
 
 
-class PNorm10(BaseModel):
+class PNorm13(BaseModel):
     name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
     degree: Optional[int] = None
     """
@@ -593,56 +992,56 @@ class PNorm10(BaseModel):
     value: float
 
 
-class Name92(Enum):
+class Name116(Enum):
     inchi = "inchi"
 
 
-class InChIRepresentationSchema10(BaseModel):
+class InChIRepresentationSchema13(BaseModel):
     name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class Name93(Enum):
+class Name117(Enum):
     inchi_key = "inchi_key"
 
 
-class InChIKeyRepresentationSchema10(BaseModel):
+class InChIKeyRepresentationSchema13(BaseModel):
     name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
     value: str
 
 
-class DerivedPropertiesSchema10(
+class DerivedPropertiesSchema13(
     RootModel[
         Union[
-            VolumeSchema10,
-            DensitySchema10,
-            SymmetrySchema10,
-            ElementalRatio10,
-            PNorm10,
-            InChIRepresentationSchema10,
-            InChIKeyRepresentationSchema10,
+            VolumeSchema13,
+            DensitySchema13,
+            SymmetrySchema13,
+            ElementalRatio13,
+            PNorm13,
+            InChIRepresentationSchema13,
+            InChIKeyRepresentationSchema13,
         ]
     ]
 ):
     root: Union[
-        VolumeSchema10,
-        DensitySchema10,
-        SymmetrySchema10,
-        ElementalRatio10,
-        PNorm10,
-        InChIRepresentationSchema10,
-        InChIKeyRepresentationSchema10,
+        VolumeSchema13,
+        DensitySchema13,
+        SymmetrySchema13,
+        ElementalRatio13,
+        PNorm13,
+        InChIRepresentationSchema13,
+        InChIKeyRepresentationSchema13,
     ] = Field(..., discriminator="name")
 
 
-class Name94(Enum):
+class Name118(Enum):
     default = "default"
     atomsTooClose = "atomsTooClose"
     atomsOverlap = "atomsOverlap"
 
 
-class MaterialConsistencyCheckSchema10(BaseModel):
-    name: Name94
+class MaterialConsistencyCheckSchema13(BaseModel):
+    name: Name118
     """
     Name of the consistency check that is performed, which is listed in an enum.
     """
@@ -660,7 +1059,7 @@ class MaterialConsistencyCheckSchema10(BaseModel):
     """
 
 
-class MaterialSchema10(BaseModel):
+class MaterialSchema13(BaseModel):
     formula: Optional[str] = None
     """
     reduced chemical formula
@@ -669,9 +1068,9 @@ class MaterialSchema10(BaseModel):
     """
     chemical formula based on the number of atoms of each element in the supercell
     """
-    basis: BasisSchema11 = Field(..., title="basis schema")
-    lattice: LatticeSchema10 = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema10]] = Field(None, title="derived properties 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")
     """
     information about a database source
@@ -692,7 +1091,7 @@ class MaterialSchema10(BaseModel):
     """
     Whether to work in the finite molecular picture (usually with atomic orbital basis)
     """
-    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema10]] = None
+    consistencyChecks: Optional[List[MaterialConsistencyCheckSchema13]] = None
     field_id: Optional[str] = Field(None, alias="_id")
     """
     entity identity
@@ -717,8 +1116,8 @@ class MaterialSchema10(BaseModel):
     metadata: Optional[Dict[str, Any]] = None
 
 
-class SlabConfigurationSchema1(BaseModel):
-    bulk: Optional[MaterialSchema10] = Field(None, title="material 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
@@ -742,22 +1141,20 @@ class SlabConfigurationSchema1(BaseModel):
     """
     use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell")
     """
-    Whether to use conventional cell
-    """
-    use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z")
-    """
-    Whether to make z-axis orthogonal
+    Whether to use conventional cell when generating the slab.
     """
-    make_primitive: Optional[bool] = Field(False, title="Make Primitive")
+    use_orthogonal_z: Optional[bool] = Field(True, title="Use Orthogonal Z")
     """
-    Whether to make the slab primitive
+    Whether to make vector c orthogonal to ab plane for the slab cell.
     """
 
 
-class TerminationSchema(BaseModel):
-    chemical_elements: str = Field(..., title="Chemical Elements")
+class TerminationSchema2(BaseModel):
+    chemical_elements: Union[ChemicalElements, constr(pattern=r"^[A-Z][a-z]?([A-Z][a-z]?)*$")] = Field(
+        ..., title="Chemical Elements"
+    )
     """
-    Chemical elements at the termination
+    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")
     """
@@ -765,341 +1162,39 @@ class TerminationSchema(BaseModel):
     """
 
 
-class BasisSchema12(BaseModel):
-    elements: List[AtomicElementSchema] = 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 LatticeUnitsSchema11(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[LatticeUnitsSchema11] = Field(
-        default_factory=lambda: LatticeUnitsSchema11.model_validate({"length": "angstrom", "angle": "degree"}),
-        title="Lattice units schema",
-    )
-
-
-class Name95(Enum):
-    volume = "volume"
-
-
-class Units42(Enum):
-    angstrom_3 = "angstrom^3"
-
-
-class VolumeSchema11(BaseModel):
-    name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units42] = None
-    value: float
-
-
-class Name96(Enum):
-    density = "density"
-
-
-class Units43(Enum):
-    g_cm_3 = "g/cm^3"
-
-
-class DensitySchema11(BaseModel):
-    name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
-    units: Optional[Units43] = None
-    value: float
-
-
-class Units44(Enum):
-    angstrom = "angstrom"
-
-
-class ScalarSchema12(BaseModel):
-    units: Optional[Units44] = None
-    value: float
-
-
-class Name97(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 Name98(Enum):
-    elemental_ratio = "elemental_ratio"
-
-
-class ElementalRatio11(BaseModel):
-    name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
-    value: confloat(ge=0.0, le=1.0)
-    element: Optional[str] = None
+class SlabInStackConfigurationSchema(BaseModel):
+    stack_component: Optional[str] = None
     """
-    the element this ratio is for
+    Component of the stack (e.g., slab1, slab2)
     """
-
-
-class Name99(Enum):
-    p_norm = "p-norm"
-
-
-class PNorm11(BaseModel):
-    name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
-    degree: Optional[int] = None
+    distance_to_next_slab: Optional[float] = 3
     """
-    degree of the dimensionality of the norm
+    Distance to the next slab in the stack, in Angstroms
     """
-    value: float
-
-
-class Name100(Enum):
-    inchi = "inchi"
-
-
-class InChIRepresentationSchema11(BaseModel):
-    name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
-    value: str
-
-
-class Name101(Enum):
-    inchi_key = "inchi_key"
-
-
-class InChIKeyRepresentationSchema11(BaseModel):
-    name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
-    value: str
-
-
-class DerivedPropertiesSchema11(
-    RootModel[
-        Union[
-            VolumeSchema11,
-            DensitySchema11,
-            SymmetrySchema11,
-            ElementalRatio11,
-            PNorm11,
-            InChIRepresentationSchema11,
-            InChIKeyRepresentationSchema11,
-        ]
-    ]
-):
-    root: Union[
-        VolumeSchema11,
-        DensitySchema11,
-        SymmetrySchema11,
-        ElementalRatio11,
-        PNorm11,
-        InChIRepresentationSchema11,
-        InChIKeyRepresentationSchema11,
-    ] = Field(..., discriminator="name")
-
-
-class Name102(Enum):
-    default = "default"
-    atomsTooClose = "atomsTooClose"
-    atomsOverlap = "atomsOverlap"
-
-
-class MaterialConsistencyCheckSchema11(BaseModel):
-    name: Name102
-    """
-    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 MaterialSchema11(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: BasisSchema12 = Field(..., title="basis schema")
-    lattice: LatticeSchema11 = Field(..., title="lattice schema")
-    derivedProperties: Optional[List[DerivedPropertiesSchema11]] = 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
-    """
-    entity name
-    """
-    isDefault: Optional[bool] = False
-    """
-    Identifies that entity is defaultable
-    """
-    metadata: Optional[Dict[str, Any]] = None
-
-
-class SlabConfigurationSchema2(BaseModel):
-    bulk: Optional[MaterialSchema11] = 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",
-    )
-    """
-    Supercell matrix for xy plane transformations
-    """
-    use_conventional_cell: Optional[bool] = Field(True, title="Use Conventional Cell")
-    """
-    Whether to use conventional cell
-    """
-    use_orthogonal_z: Optional[bool] = Field(False, title="Use Orthogonal Z")
+    slab_configuration: SlabConfigurationSchema2 = Field(..., title="Slab Configuration Schema")
     """
-    Whether to make z-axis orthogonal
+    Configuration for creating a slab from a bulk material
     """
-    make_primitive: Optional[bool] = Field(False, title="Make Primitive")
+    termination: TerminationSchema2 = Field(..., title="Termination Schema")
     """
-    Whether to make the slab primitive
+    Defines a specific termination of a slab
     """
 
 
-class SlabGrainBoundaryConfigurationSchema(BaseModel):
-    phase_1_configuration: SlabConfigurationSchema = Field(..., title="Slab Configuration Schema")
+class GrainBoundaryPlaneConfigurationSchema(BaseModel):
+    stacking_direction: Optional[AxisEnum] = Field("x", title="Axis Enum")
     """
-    Configuration for creating a slab from a bulk material
+    The axis along which the slabs are stacked
     """
-    phase_2_configuration: SlabConfigurationSchema1 = Field(..., title="Slab Configuration Schema")
+    slab_configuration: SlabConfigurationSchema = Field(..., title="Slab Configuration Schema")
     """
     Configuration for creating a slab from a bulk material
     """
-    phase_1_termination: TerminationSchema = Field(..., title="Termination Schema")
+    termination: TerminationSchema = Field(..., title="Termination Schema")
     """
     Defines a specific termination of a slab
     """
-    phase_2_termination: TerminationSchema = Field(..., title="Termination Schema")
-    """
-    Defines a specific termination of a slab
+    stack_slab_configurations: List[SlabInStackConfigurationSchema] = Field(..., max_length=2, min_length=2)
     """
-    gap: Optional[float] = 3
-    """
-    The gap between the two phases, in Angstroms
-    """
-    slab_configuration: SlabConfigurationSchema2 = Field(..., title="Slab Configuration Schema")
-    """
-    Configuration for creating a slab from a bulk material
-    """
-    slab_termination: Optional[TerminationSchema] = Field(None, title="Termination Schema")
-    """
-    Defines a specific termination of a slab
+    List of slab configurations for the slabs in the stack
     """