mat3ra-esse 2025.7.15.post0__py3-none-any.whl → 2025.8.6.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +6 -6
- mat3ra/esse/models/core/abstract/vector_2d.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_2_numbers.py +13 -0
- mat3ra/esse/models/core/reusable/energy.py +2 -2
- mat3ra/esse/models/element.py +6 -6
- mat3ra/esse/models/material/__init__.py +14 -14
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py +3 -0
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +4269 -0
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +4273 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +2132 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/base_configuration.py +1561 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +4269 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +2908 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +2912 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py +544 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +1099 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +1099 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +556 -0
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +1598 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +1160 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +88 -92
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +1159 -0
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/__init__.py +3 -0
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +1232 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.py +16 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +527 -2
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +676 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +555 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py +1576 -0
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py +22 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_base.py +541 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +545 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +708 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +541 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/{repetitions.py → three_dimensional/repetitions.py} +1 -1
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +4 -4
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +4 -4
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +4 -4
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +18 -18
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +1577 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +74 -77
- mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py +13 -0
- mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +9 -981
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +8 -940
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +538 -0
- mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/RECORD +85 -45
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py
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# generated by datamodel-codegen:
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# filename: materials_category/defective_structures/two_dimensional/terrace/configuration.json
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# version: 0.28.5
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from __future__ import annotations
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from enum import Enum
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from typing import Any, Dict, List, Literal, Optional, Union
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from pydantic import BaseModel, Field, RootModel, confloat, conint, constr
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class ChemicalElements(Enum):
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H = "H"
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He = "He"
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Li = "Li"
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Be = "Be"
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B = "B"
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C = "C"
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N = "N"
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O = "O"
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F = "F"
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Ne = "Ne"
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Na = "Na"
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Mg = "Mg"
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Al = "Al"
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Si = "Si"
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P = "P"
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S = "S"
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Cl = "Cl"
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Ar = "Ar"
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K = "K"
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Ca = "Ca"
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Sc = "Sc"
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Ti = "Ti"
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V = "V"
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Cr = "Cr"
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Mn = "Mn"
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Fe = "Fe"
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Co = "Co"
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Ni = "Ni"
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Cu = "Cu"
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Zn = "Zn"
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Ga = "Ga"
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Ge = "Ge"
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As = "As"
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Se = "Se"
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Br = "Br"
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Kr = "Kr"
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Rb = "Rb"
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Sr = "Sr"
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Y = "Y"
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Nb = "Nb"
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Mo = "Mo"
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Tc = "Tc"
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Ru = "Ru"
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Rh = "Rh"
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Pd = "Pd"
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Ag = "Ag"
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Cd = "Cd"
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Sn = "Sn"
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Gd = "Gd"
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class TerminationSchema(BaseModel):
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chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
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..., title="Chemical Elements"
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)
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"""
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Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
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"""
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space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
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"""
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Space group symmetry designation for the termination
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"""
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class Value(Enum):
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Li = "Li"
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F = "F"
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Mg = "Mg"
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Al = "Al"
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Cl = "Cl"
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Cd = "Cd"
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Sn = "Sn"
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Te = "Te"
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Gd = "Gd"
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Ir = "Ir"
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|
225
|
+
Pt = "Pt"
|
|
226
|
+
Au = "Au"
|
|
227
|
+
Hg = "Hg"
|
|
228
|
+
Tl = "Tl"
|
|
229
|
+
Pb = "Pb"
|
|
230
|
+
Bi = "Bi"
|
|
231
|
+
Po = "Po"
|
|
232
|
+
At = "At"
|
|
233
|
+
Rn = "Rn"
|
|
234
|
+
Fr = "Fr"
|
|
235
|
+
Ra = "Ra"
|
|
236
|
+
Ac = "Ac"
|
|
237
|
+
Th = "Th"
|
|
238
|
+
Pa = "Pa"
|
|
239
|
+
U = "U"
|
|
240
|
+
Np = "Np"
|
|
241
|
+
Pu = "Pu"
|
|
242
|
+
Am = "Am"
|
|
243
|
+
Cm = "Cm"
|
|
244
|
+
Bk = "Bk"
|
|
245
|
+
Cf = "Cf"
|
|
246
|
+
Es = "Es"
|
|
247
|
+
Fm = "Fm"
|
|
248
|
+
Md = "Md"
|
|
249
|
+
No = "No"
|
|
250
|
+
Lr = "Lr"
|
|
251
|
+
Rf = "Rf"
|
|
252
|
+
Db = "Db"
|
|
253
|
+
Sg = "Sg"
|
|
254
|
+
Bh = "Bh"
|
|
255
|
+
Hs = "Hs"
|
|
256
|
+
Mt = "Mt"
|
|
257
|
+
Ds = "Ds"
|
|
258
|
+
Rg = "Rg"
|
|
259
|
+
Cn = "Cn"
|
|
260
|
+
Nh = "Nh"
|
|
261
|
+
Fl = "Fl"
|
|
262
|
+
Mc = "Mc"
|
|
263
|
+
Lv = "Lv"
|
|
264
|
+
Ts = "Ts"
|
|
265
|
+
Og = "Og"
|
|
266
|
+
|
|
267
|
+
|
|
268
|
+
class Value35(Enum):
|
|
269
|
+
X = "X"
|
|
270
|
+
Vac = "Vac"
|
|
271
|
+
|
|
272
|
+
|
|
273
|
+
class AtomicElementSchema(BaseModel):
|
|
274
|
+
value: Union[Value, Value35]
|
|
275
|
+
"""
|
|
276
|
+
All elements, including extra elements
|
|
277
|
+
"""
|
|
278
|
+
id: int
|
|
279
|
+
"""
|
|
280
|
+
integer id of this entry
|
|
281
|
+
"""
|
|
282
|
+
|
|
283
|
+
|
|
284
|
+
class AtomicCoordinateSchema(BaseModel):
|
|
285
|
+
value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
286
|
+
"""
|
|
287
|
+
value of this entry
|
|
288
|
+
"""
|
|
289
|
+
id: int
|
|
290
|
+
"""
|
|
291
|
+
integer id of this entry
|
|
292
|
+
"""
|
|
293
|
+
|
|
294
|
+
|
|
295
|
+
class BasisUnitsEnum(Enum):
|
|
296
|
+
crystal = "crystal"
|
|
297
|
+
cartesian = "cartesian"
|
|
298
|
+
|
|
299
|
+
|
|
300
|
+
class AtomicLabelSchema(BaseModel):
|
|
301
|
+
value: Union[Union[int, str, float], conint(ge=1, le=9)]
|
|
302
|
+
"""
|
|
303
|
+
value of this entry
|
|
304
|
+
"""
|
|
305
|
+
id: int
|
|
306
|
+
"""
|
|
307
|
+
integer id of this entry
|
|
308
|
+
"""
|
|
309
|
+
|
|
310
|
+
|
|
311
|
+
class BasisSchema(BaseModel):
|
|
312
|
+
elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
|
|
313
|
+
"""
|
|
314
|
+
atomic elements schema
|
|
315
|
+
"""
|
|
316
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
317
|
+
"""
|
|
318
|
+
atomic coordinates schema
|
|
319
|
+
"""
|
|
320
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
321
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
322
|
+
"""
|
|
323
|
+
atomic labels schema
|
|
324
|
+
"""
|
|
325
|
+
|
|
326
|
+
|
|
327
|
+
class LatticeVectorsUnitsEnum(Enum):
|
|
328
|
+
angstrom = "angstrom"
|
|
329
|
+
bohr = "bohr"
|
|
330
|
+
|
|
331
|
+
|
|
332
|
+
class LatticeVectorsSchema(BaseModel):
|
|
333
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
334
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
335
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
336
|
+
alat: Optional[float] = 1
|
|
337
|
+
"""
|
|
338
|
+
lattice parameter for fractional coordinates
|
|
339
|
+
"""
|
|
340
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
341
|
+
|
|
342
|
+
|
|
343
|
+
class LatticeTypeEnum(Enum):
|
|
344
|
+
CUB = "CUB"
|
|
345
|
+
BCC = "BCC"
|
|
346
|
+
FCC = "FCC"
|
|
347
|
+
TET = "TET"
|
|
348
|
+
MCL = "MCL"
|
|
349
|
+
ORC = "ORC"
|
|
350
|
+
ORCC = "ORCC"
|
|
351
|
+
ORCF = "ORCF"
|
|
352
|
+
ORCI = "ORCI"
|
|
353
|
+
HEX = "HEX"
|
|
354
|
+
BCT = "BCT"
|
|
355
|
+
TRI = "TRI"
|
|
356
|
+
MCLC = "MCLC"
|
|
357
|
+
RHL = "RHL"
|
|
358
|
+
|
|
359
|
+
|
|
360
|
+
class LatticeUnitsLengthEnum(Enum):
|
|
361
|
+
angstrom = "angstrom"
|
|
362
|
+
bohr = "bohr"
|
|
363
|
+
|
|
364
|
+
|
|
365
|
+
class LatticeUnitsAngleEnum(Enum):
|
|
366
|
+
degree = "degree"
|
|
367
|
+
radian = "radian"
|
|
368
|
+
|
|
369
|
+
|
|
370
|
+
class LatticeUnitsSchema(BaseModel):
|
|
371
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
372
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
373
|
+
|
|
374
|
+
|
|
375
|
+
class LatticeSchema(BaseModel):
|
|
376
|
+
a: float
|
|
377
|
+
"""
|
|
378
|
+
length of the first lattice vector
|
|
379
|
+
"""
|
|
380
|
+
b: float
|
|
381
|
+
"""
|
|
382
|
+
length of the second lattice vector
|
|
383
|
+
"""
|
|
384
|
+
c: float
|
|
385
|
+
"""
|
|
386
|
+
length of the third lattice vector
|
|
387
|
+
"""
|
|
388
|
+
alpha: float
|
|
389
|
+
"""
|
|
390
|
+
angle between first and second lattice vector
|
|
391
|
+
"""
|
|
392
|
+
beta: float
|
|
393
|
+
"""
|
|
394
|
+
angle between second and third lattice vector
|
|
395
|
+
"""
|
|
396
|
+
gamma: float
|
|
397
|
+
"""
|
|
398
|
+
angle between first and third lattice vector
|
|
399
|
+
"""
|
|
400
|
+
vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
|
|
401
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
402
|
+
units: Optional[LatticeUnitsSchema] = Field(
|
|
403
|
+
default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
404
|
+
title="Lattice units schema",
|
|
405
|
+
)
|
|
406
|
+
|
|
407
|
+
|
|
408
|
+
class Name(Enum):
|
|
409
|
+
volume = "volume"
|
|
410
|
+
|
|
411
|
+
|
|
412
|
+
class Units(Enum):
|
|
413
|
+
angstrom_3 = "angstrom^3"
|
|
414
|
+
|
|
415
|
+
|
|
416
|
+
class VolumeSchema(BaseModel):
|
|
417
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
418
|
+
units: Optional[Units] = None
|
|
419
|
+
value: float
|
|
420
|
+
|
|
421
|
+
|
|
422
|
+
class Name112(Enum):
|
|
423
|
+
density = "density"
|
|
424
|
+
|
|
425
|
+
|
|
426
|
+
class Units49(Enum):
|
|
427
|
+
g_cm_3 = "g/cm^3"
|
|
428
|
+
|
|
429
|
+
|
|
430
|
+
class DensitySchema(BaseModel):
|
|
431
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
432
|
+
units: Optional[Units49] = None
|
|
433
|
+
value: float
|
|
434
|
+
|
|
435
|
+
|
|
436
|
+
class Units50(Enum):
|
|
437
|
+
angstrom = "angstrom"
|
|
438
|
+
|
|
439
|
+
|
|
440
|
+
class ScalarSchema(BaseModel):
|
|
441
|
+
units: Optional[Units50] = None
|
|
442
|
+
value: float
|
|
443
|
+
|
|
444
|
+
|
|
445
|
+
class Name113(Enum):
|
|
446
|
+
symmetry = "symmetry"
|
|
447
|
+
|
|
448
|
+
|
|
449
|
+
class SymmetrySchema(BaseModel):
|
|
450
|
+
pointGroupSymbol: Optional[str] = None
|
|
451
|
+
"""
|
|
452
|
+
point group symbol in Schoenflies notation
|
|
453
|
+
"""
|
|
454
|
+
spaceGroupSymbol: Optional[str] = None
|
|
455
|
+
"""
|
|
456
|
+
space group symbol in Hermann–Mauguin notation
|
|
457
|
+
"""
|
|
458
|
+
tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
|
|
459
|
+
"""
|
|
460
|
+
tolerance used for symmetry calculation
|
|
461
|
+
"""
|
|
462
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
463
|
+
|
|
464
|
+
|
|
465
|
+
class Name114(Enum):
|
|
466
|
+
elemental_ratio = "elemental_ratio"
|
|
467
|
+
|
|
468
|
+
|
|
469
|
+
class ElementalRatio(BaseModel):
|
|
470
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
471
|
+
value: confloat(ge=0.0, le=1.0)
|
|
472
|
+
element: Optional[str] = None
|
|
473
|
+
"""
|
|
474
|
+
the element this ratio is for
|
|
475
|
+
"""
|
|
476
|
+
|
|
477
|
+
|
|
478
|
+
class Name115(Enum):
|
|
479
|
+
p_norm = "p-norm"
|
|
480
|
+
|
|
481
|
+
|
|
482
|
+
class PNorm(BaseModel):
|
|
483
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
484
|
+
degree: Optional[int] = None
|
|
485
|
+
"""
|
|
486
|
+
degree of the dimensionality of the norm
|
|
487
|
+
"""
|
|
488
|
+
value: float
|
|
489
|
+
|
|
490
|
+
|
|
491
|
+
class Name116(Enum):
|
|
492
|
+
inchi = "inchi"
|
|
493
|
+
|
|
494
|
+
|
|
495
|
+
class InChIRepresentationSchema(BaseModel):
|
|
496
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
497
|
+
value: str
|
|
498
|
+
|
|
499
|
+
|
|
500
|
+
class Name117(Enum):
|
|
501
|
+
inchi_key = "inchi_key"
|
|
502
|
+
|
|
503
|
+
|
|
504
|
+
class InChIKeyRepresentationSchema(BaseModel):
|
|
505
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
506
|
+
value: str
|
|
507
|
+
|
|
508
|
+
|
|
509
|
+
class DerivedPropertiesSchema(
|
|
510
|
+
RootModel[
|
|
511
|
+
Union[
|
|
512
|
+
VolumeSchema,
|
|
513
|
+
DensitySchema,
|
|
514
|
+
SymmetrySchema,
|
|
515
|
+
ElementalRatio,
|
|
516
|
+
PNorm,
|
|
517
|
+
InChIRepresentationSchema,
|
|
518
|
+
InChIKeyRepresentationSchema,
|
|
519
|
+
]
|
|
520
|
+
]
|
|
521
|
+
):
|
|
522
|
+
root: Union[
|
|
523
|
+
VolumeSchema,
|
|
524
|
+
DensitySchema,
|
|
525
|
+
SymmetrySchema,
|
|
526
|
+
ElementalRatio,
|
|
527
|
+
PNorm,
|
|
528
|
+
InChIRepresentationSchema,
|
|
529
|
+
InChIKeyRepresentationSchema,
|
|
530
|
+
] = Field(..., discriminator="name")
|
|
531
|
+
|
|
532
|
+
|
|
533
|
+
class DatabaseSourceSchema(BaseModel):
|
|
534
|
+
id: Union[str, float]
|
|
535
|
+
"""
|
|
536
|
+
ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32
|
|
537
|
+
"""
|
|
538
|
+
source: str
|
|
539
|
+
"""
|
|
540
|
+
Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
|
|
541
|
+
"""
|
|
542
|
+
origin: bool
|
|
543
|
+
"""
|
|
544
|
+
Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).
|
|
545
|
+
"""
|
|
546
|
+
data: Optional[Dict[str, Any]] = None
|
|
547
|
+
"""
|
|
548
|
+
Original response from external source.
|
|
549
|
+
"""
|
|
550
|
+
doi: Optional[str] = None
|
|
551
|
+
"""
|
|
552
|
+
Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
|
|
553
|
+
"""
|
|
554
|
+
url: Optional[str] = None
|
|
555
|
+
"""
|
|
556
|
+
The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers
|
|
557
|
+
"""
|
|
558
|
+
|
|
559
|
+
|
|
560
|
+
class FileSourceSchema(BaseModel):
|
|
561
|
+
extension: Optional[str] = None
|
|
562
|
+
"""
|
|
563
|
+
file extension
|
|
564
|
+
"""
|
|
565
|
+
filename: str
|
|
566
|
+
"""
|
|
567
|
+
file name without extension
|
|
568
|
+
"""
|
|
569
|
+
text: str
|
|
570
|
+
"""
|
|
571
|
+
file content as raw text
|
|
572
|
+
"""
|
|
573
|
+
hash: str
|
|
574
|
+
"""
|
|
575
|
+
MD5 hash based on file content
|
|
576
|
+
"""
|
|
577
|
+
|
|
578
|
+
|
|
579
|
+
class Name118(Enum):
|
|
580
|
+
default = "default"
|
|
581
|
+
atomsTooClose = "atomsTooClose"
|
|
582
|
+
atomsOverlap = "atomsOverlap"
|
|
583
|
+
|
|
584
|
+
|
|
585
|
+
class Severity(Enum):
|
|
586
|
+
info = "info"
|
|
587
|
+
warning = "warning"
|
|
588
|
+
error = "error"
|
|
589
|
+
|
|
590
|
+
|
|
591
|
+
class MaterialConsistencyCheckSchema(BaseModel):
|
|
592
|
+
name: Name118
|
|
593
|
+
"""
|
|
594
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
595
|
+
"""
|
|
596
|
+
key: str
|
|
597
|
+
"""
|
|
598
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
599
|
+
"""
|
|
600
|
+
severity: Severity
|
|
601
|
+
"""
|
|
602
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
603
|
+
"""
|
|
604
|
+
message: str
|
|
605
|
+
"""
|
|
606
|
+
Message generated by the consistency check describing the problem.
|
|
607
|
+
"""
|
|
608
|
+
|
|
609
|
+
|
|
610
|
+
class CrystalSchema(BaseModel):
|
|
611
|
+
formula: Optional[str] = None
|
|
612
|
+
"""
|
|
613
|
+
reduced chemical formula
|
|
614
|
+
"""
|
|
615
|
+
unitCellFormula: Optional[str] = None
|
|
616
|
+
"""
|
|
617
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
618
|
+
"""
|
|
619
|
+
basis: BasisSchema = Field(..., title="basis schema")
|
|
620
|
+
lattice: LatticeSchema = Field(..., title="lattice schema")
|
|
621
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
|
|
622
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
623
|
+
"""
|
|
624
|
+
information about a database source
|
|
625
|
+
"""
|
|
626
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
627
|
+
"""
|
|
628
|
+
file source with the information inside
|
|
629
|
+
"""
|
|
630
|
+
scaledHash: Optional[str] = None
|
|
631
|
+
"""
|
|
632
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
633
|
+
"""
|
|
634
|
+
icsdId: Optional[int] = None
|
|
635
|
+
"""
|
|
636
|
+
Corresponding ICSD id of the material
|
|
637
|
+
"""
|
|
638
|
+
isNonPeriodic: Optional[bool] = None
|
|
639
|
+
"""
|
|
640
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
641
|
+
"""
|
|
642
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
|
|
643
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
644
|
+
"""
|
|
645
|
+
entity identity
|
|
646
|
+
"""
|
|
647
|
+
slug: Optional[str] = None
|
|
648
|
+
"""
|
|
649
|
+
entity slug
|
|
650
|
+
"""
|
|
651
|
+
systemName: Optional[str] = None
|
|
652
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
653
|
+
"""
|
|
654
|
+
entity's schema version. Used to distinct between different schemas.
|
|
655
|
+
"""
|
|
656
|
+
name: Optional[str] = None
|
|
657
|
+
"""
|
|
658
|
+
entity name
|
|
659
|
+
"""
|
|
660
|
+
isDefault: Optional[bool] = False
|
|
661
|
+
"""
|
|
662
|
+
Identifies that entity is defaultable
|
|
663
|
+
"""
|
|
664
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
665
|
+
|
|
666
|
+
|
|
667
|
+
class AtomicLayersUniqueRepeatedSchema(BaseModel):
|
|
668
|
+
termination_top: TerminationSchema = Field(..., title="Termination Schema")
|
|
669
|
+
"""
|
|
670
|
+
Defines a specific termination of a slab
|
|
671
|
+
"""
|
|
672
|
+
number_of_repetitions: conint(ge=1)
|
|
673
|
+
"""
|
|
674
|
+
Number of repetitions of the unique atomic layers
|
|
675
|
+
"""
|
|
676
|
+
miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
|
|
677
|
+
"""
|
|
678
|
+
Miller indices [h, k, l] defining crystallographic planes
|
|
679
|
+
"""
|
|
680
|
+
crystal: CrystalSchema = Field(..., title="Crystal Schema")
|
|
681
|
+
"""
|
|
682
|
+
A crystal structure, referencing the base material schema
|
|
683
|
+
"""
|
|
684
|
+
use_conventional_cell: Optional[bool] = True
|
|
685
|
+
"""
|
|
686
|
+
Use the conventional cell for the crystal structure
|
|
687
|
+
"""
|
|
688
|
+
|
|
689
|
+
|
|
690
|
+
class AxisEnum(Enum):
|
|
691
|
+
x = "x"
|
|
692
|
+
y = "y"
|
|
693
|
+
z = "z"
|
|
694
|
+
|
|
695
|
+
|
|
696
|
+
class Value36(Enum):
|
|
697
|
+
H = "H"
|
|
698
|
+
He = "He"
|
|
699
|
+
Li = "Li"
|
|
700
|
+
Be = "Be"
|
|
701
|
+
B = "B"
|
|
702
|
+
C = "C"
|
|
703
|
+
N = "N"
|
|
704
|
+
O = "O"
|
|
705
|
+
F = "F"
|
|
706
|
+
Ne = "Ne"
|
|
707
|
+
Na = "Na"
|
|
708
|
+
Mg = "Mg"
|
|
709
|
+
Al = "Al"
|
|
710
|
+
Si = "Si"
|
|
711
|
+
P = "P"
|
|
712
|
+
S = "S"
|
|
713
|
+
Cl = "Cl"
|
|
714
|
+
Ar = "Ar"
|
|
715
|
+
K = "K"
|
|
716
|
+
Ca = "Ca"
|
|
717
|
+
Sc = "Sc"
|
|
718
|
+
Ti = "Ti"
|
|
719
|
+
V = "V"
|
|
720
|
+
Cr = "Cr"
|
|
721
|
+
Mn = "Mn"
|
|
722
|
+
Fe = "Fe"
|
|
723
|
+
Co = "Co"
|
|
724
|
+
Ni = "Ni"
|
|
725
|
+
Cu = "Cu"
|
|
726
|
+
Zn = "Zn"
|
|
727
|
+
Ga = "Ga"
|
|
728
|
+
Ge = "Ge"
|
|
729
|
+
As = "As"
|
|
730
|
+
Se = "Se"
|
|
731
|
+
Br = "Br"
|
|
732
|
+
Kr = "Kr"
|
|
733
|
+
Rb = "Rb"
|
|
734
|
+
Sr = "Sr"
|
|
735
|
+
Y = "Y"
|
|
736
|
+
Zr = "Zr"
|
|
737
|
+
Nb = "Nb"
|
|
738
|
+
Mo = "Mo"
|
|
739
|
+
Tc = "Tc"
|
|
740
|
+
Ru = "Ru"
|
|
741
|
+
Rh = "Rh"
|
|
742
|
+
Pd = "Pd"
|
|
743
|
+
Ag = "Ag"
|
|
744
|
+
Cd = "Cd"
|
|
745
|
+
In = "In"
|
|
746
|
+
Sn = "Sn"
|
|
747
|
+
Sb = "Sb"
|
|
748
|
+
Te = "Te"
|
|
749
|
+
I = "I"
|
|
750
|
+
Xe = "Xe"
|
|
751
|
+
Cs = "Cs"
|
|
752
|
+
Ba = "Ba"
|
|
753
|
+
La = "La"
|
|
754
|
+
Ce = "Ce"
|
|
755
|
+
Pr = "Pr"
|
|
756
|
+
Nd = "Nd"
|
|
757
|
+
Pm = "Pm"
|
|
758
|
+
Sm = "Sm"
|
|
759
|
+
Eu = "Eu"
|
|
760
|
+
Gd = "Gd"
|
|
761
|
+
Tb = "Tb"
|
|
762
|
+
Dy = "Dy"
|
|
763
|
+
Ho = "Ho"
|
|
764
|
+
Er = "Er"
|
|
765
|
+
Tm = "Tm"
|
|
766
|
+
Yb = "Yb"
|
|
767
|
+
Lu = "Lu"
|
|
768
|
+
Hf = "Hf"
|
|
769
|
+
Ta = "Ta"
|
|
770
|
+
W = "W"
|
|
771
|
+
Re = "Re"
|
|
772
|
+
Os = "Os"
|
|
773
|
+
Ir = "Ir"
|
|
774
|
+
Pt = "Pt"
|
|
775
|
+
Au = "Au"
|
|
776
|
+
Hg = "Hg"
|
|
777
|
+
Tl = "Tl"
|
|
778
|
+
Pb = "Pb"
|
|
779
|
+
Bi = "Bi"
|
|
780
|
+
Po = "Po"
|
|
781
|
+
At = "At"
|
|
782
|
+
Rn = "Rn"
|
|
783
|
+
Fr = "Fr"
|
|
784
|
+
Ra = "Ra"
|
|
785
|
+
Ac = "Ac"
|
|
786
|
+
Th = "Th"
|
|
787
|
+
Pa = "Pa"
|
|
788
|
+
U = "U"
|
|
789
|
+
Np = "Np"
|
|
790
|
+
Pu = "Pu"
|
|
791
|
+
Am = "Am"
|
|
792
|
+
Cm = "Cm"
|
|
793
|
+
Bk = "Bk"
|
|
794
|
+
Cf = "Cf"
|
|
795
|
+
Es = "Es"
|
|
796
|
+
Fm = "Fm"
|
|
797
|
+
Md = "Md"
|
|
798
|
+
No = "No"
|
|
799
|
+
Lr = "Lr"
|
|
800
|
+
Rf = "Rf"
|
|
801
|
+
Db = "Db"
|
|
802
|
+
Sg = "Sg"
|
|
803
|
+
Bh = "Bh"
|
|
804
|
+
Hs = "Hs"
|
|
805
|
+
Mt = "Mt"
|
|
806
|
+
Ds = "Ds"
|
|
807
|
+
Rg = "Rg"
|
|
808
|
+
Cn = "Cn"
|
|
809
|
+
Nh = "Nh"
|
|
810
|
+
Fl = "Fl"
|
|
811
|
+
Mc = "Mc"
|
|
812
|
+
Lv = "Lv"
|
|
813
|
+
Ts = "Ts"
|
|
814
|
+
Og = "Og"
|
|
815
|
+
|
|
816
|
+
|
|
817
|
+
class Value37(Enum):
|
|
818
|
+
X = "X"
|
|
819
|
+
Vac = "Vac"
|
|
820
|
+
|
|
821
|
+
|
|
822
|
+
class AtomicElementSchema17(BaseModel):
|
|
823
|
+
value: Union[Value36, Value37]
|
|
824
|
+
"""
|
|
825
|
+
All elements, including extra elements
|
|
826
|
+
"""
|
|
827
|
+
id: int
|
|
828
|
+
"""
|
|
829
|
+
integer id of this entry
|
|
830
|
+
"""
|
|
831
|
+
|
|
832
|
+
|
|
833
|
+
class BasisSchema15(BaseModel):
|
|
834
|
+
elements: List[AtomicElementSchema17] = Field(..., title="atomic elements schema")
|
|
835
|
+
"""
|
|
836
|
+
atomic elements schema
|
|
837
|
+
"""
|
|
838
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
839
|
+
"""
|
|
840
|
+
atomic coordinates schema
|
|
841
|
+
"""
|
|
842
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
843
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
844
|
+
"""
|
|
845
|
+
atomic labels schema
|
|
846
|
+
"""
|
|
847
|
+
|
|
848
|
+
|
|
849
|
+
class LatticeVectorsSchema14(BaseModel):
|
|
850
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
851
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
852
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
853
|
+
alat: Optional[float] = 1
|
|
854
|
+
"""
|
|
855
|
+
lattice parameter for fractional coordinates
|
|
856
|
+
"""
|
|
857
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
858
|
+
|
|
859
|
+
|
|
860
|
+
class LatticeUnitsSchema14(BaseModel):
|
|
861
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
862
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
863
|
+
|
|
864
|
+
|
|
865
|
+
class LatticeSchema14(BaseModel):
|
|
866
|
+
a: float
|
|
867
|
+
"""
|
|
868
|
+
length of the first lattice vector
|
|
869
|
+
"""
|
|
870
|
+
b: float
|
|
871
|
+
"""
|
|
872
|
+
length of the second lattice vector
|
|
873
|
+
"""
|
|
874
|
+
c: float
|
|
875
|
+
"""
|
|
876
|
+
length of the third lattice vector
|
|
877
|
+
"""
|
|
878
|
+
alpha: float
|
|
879
|
+
"""
|
|
880
|
+
angle between first and second lattice vector
|
|
881
|
+
"""
|
|
882
|
+
beta: float
|
|
883
|
+
"""
|
|
884
|
+
angle between second and third lattice vector
|
|
885
|
+
"""
|
|
886
|
+
gamma: float
|
|
887
|
+
"""
|
|
888
|
+
angle between first and third lattice vector
|
|
889
|
+
"""
|
|
890
|
+
vectors: Optional[LatticeVectorsSchema14] = Field(None, title="lattice vectors schema")
|
|
891
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
892
|
+
units: Optional[LatticeUnitsSchema14] = Field(
|
|
893
|
+
default_factory=lambda: LatticeUnitsSchema14.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
894
|
+
title="Lattice units schema",
|
|
895
|
+
)
|
|
896
|
+
|
|
897
|
+
|
|
898
|
+
class Name119(Enum):
|
|
899
|
+
volume = "volume"
|
|
900
|
+
|
|
901
|
+
|
|
902
|
+
class Units51(Enum):
|
|
903
|
+
angstrom_3 = "angstrom^3"
|
|
904
|
+
|
|
905
|
+
|
|
906
|
+
class VolumeSchema14(BaseModel):
|
|
907
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
908
|
+
units: Optional[Units51] = None
|
|
909
|
+
value: float
|
|
910
|
+
|
|
911
|
+
|
|
912
|
+
class Name120(Enum):
|
|
913
|
+
density = "density"
|
|
914
|
+
|
|
915
|
+
|
|
916
|
+
class Units52(Enum):
|
|
917
|
+
g_cm_3 = "g/cm^3"
|
|
918
|
+
|
|
919
|
+
|
|
920
|
+
class DensitySchema14(BaseModel):
|
|
921
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
922
|
+
units: Optional[Units52] = None
|
|
923
|
+
value: float
|
|
924
|
+
|
|
925
|
+
|
|
926
|
+
class Units53(Enum):
|
|
927
|
+
angstrom = "angstrom"
|
|
928
|
+
|
|
929
|
+
|
|
930
|
+
class ScalarSchema15(BaseModel):
|
|
931
|
+
units: Optional[Units53] = None
|
|
932
|
+
value: float
|
|
933
|
+
|
|
934
|
+
|
|
935
|
+
class Name121(Enum):
|
|
936
|
+
symmetry = "symmetry"
|
|
937
|
+
|
|
938
|
+
|
|
939
|
+
class SymmetrySchema14(BaseModel):
|
|
940
|
+
pointGroupSymbol: Optional[str] = None
|
|
941
|
+
"""
|
|
942
|
+
point group symbol in Schoenflies notation
|
|
943
|
+
"""
|
|
944
|
+
spaceGroupSymbol: Optional[str] = None
|
|
945
|
+
"""
|
|
946
|
+
space group symbol in Hermann–Mauguin notation
|
|
947
|
+
"""
|
|
948
|
+
tolerance: Optional[ScalarSchema15] = Field(None, title="scalar schema")
|
|
949
|
+
"""
|
|
950
|
+
tolerance used for symmetry calculation
|
|
951
|
+
"""
|
|
952
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
953
|
+
|
|
954
|
+
|
|
955
|
+
class Name122(Enum):
|
|
956
|
+
elemental_ratio = "elemental_ratio"
|
|
957
|
+
|
|
958
|
+
|
|
959
|
+
class ElementalRatio14(BaseModel):
|
|
960
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
961
|
+
value: confloat(ge=0.0, le=1.0)
|
|
962
|
+
element: Optional[str] = None
|
|
963
|
+
"""
|
|
964
|
+
the element this ratio is for
|
|
965
|
+
"""
|
|
966
|
+
|
|
967
|
+
|
|
968
|
+
class Name123(Enum):
|
|
969
|
+
p_norm = "p-norm"
|
|
970
|
+
|
|
971
|
+
|
|
972
|
+
class PNorm14(BaseModel):
|
|
973
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
974
|
+
degree: Optional[int] = None
|
|
975
|
+
"""
|
|
976
|
+
degree of the dimensionality of the norm
|
|
977
|
+
"""
|
|
978
|
+
value: float
|
|
979
|
+
|
|
980
|
+
|
|
981
|
+
class Name124(Enum):
|
|
982
|
+
inchi = "inchi"
|
|
983
|
+
|
|
984
|
+
|
|
985
|
+
class InChIRepresentationSchema14(BaseModel):
|
|
986
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
987
|
+
value: str
|
|
988
|
+
|
|
989
|
+
|
|
990
|
+
class Name125(Enum):
|
|
991
|
+
inchi_key = "inchi_key"
|
|
992
|
+
|
|
993
|
+
|
|
994
|
+
class InChIKeyRepresentationSchema14(BaseModel):
|
|
995
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
996
|
+
value: str
|
|
997
|
+
|
|
998
|
+
|
|
999
|
+
class DerivedPropertiesSchema14(
|
|
1000
|
+
RootModel[
|
|
1001
|
+
Union[
|
|
1002
|
+
VolumeSchema14,
|
|
1003
|
+
DensitySchema14,
|
|
1004
|
+
SymmetrySchema14,
|
|
1005
|
+
ElementalRatio14,
|
|
1006
|
+
PNorm14,
|
|
1007
|
+
InChIRepresentationSchema14,
|
|
1008
|
+
InChIKeyRepresentationSchema14,
|
|
1009
|
+
]
|
|
1010
|
+
]
|
|
1011
|
+
):
|
|
1012
|
+
root: Union[
|
|
1013
|
+
VolumeSchema14,
|
|
1014
|
+
DensitySchema14,
|
|
1015
|
+
SymmetrySchema14,
|
|
1016
|
+
ElementalRatio14,
|
|
1017
|
+
PNorm14,
|
|
1018
|
+
InChIRepresentationSchema14,
|
|
1019
|
+
InChIKeyRepresentationSchema14,
|
|
1020
|
+
] = Field(..., discriminator="name")
|
|
1021
|
+
|
|
1022
|
+
|
|
1023
|
+
class Name126(Enum):
|
|
1024
|
+
default = "default"
|
|
1025
|
+
atomsTooClose = "atomsTooClose"
|
|
1026
|
+
atomsOverlap = "atomsOverlap"
|
|
1027
|
+
|
|
1028
|
+
|
|
1029
|
+
class MaterialConsistencyCheckSchema14(BaseModel):
|
|
1030
|
+
name: Name126
|
|
1031
|
+
"""
|
|
1032
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
1033
|
+
"""
|
|
1034
|
+
key: str
|
|
1035
|
+
"""
|
|
1036
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1037
|
+
"""
|
|
1038
|
+
severity: Severity
|
|
1039
|
+
"""
|
|
1040
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
1041
|
+
"""
|
|
1042
|
+
message: str
|
|
1043
|
+
"""
|
|
1044
|
+
Message generated by the consistency check describing the problem.
|
|
1045
|
+
"""
|
|
1046
|
+
|
|
1047
|
+
|
|
1048
|
+
class CrystalSchema14(BaseModel):
|
|
1049
|
+
formula: Optional[str] = None
|
|
1050
|
+
"""
|
|
1051
|
+
reduced chemical formula
|
|
1052
|
+
"""
|
|
1053
|
+
unitCellFormula: Optional[str] = None
|
|
1054
|
+
"""
|
|
1055
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
1056
|
+
"""
|
|
1057
|
+
basis: BasisSchema15 = Field(..., title="basis schema")
|
|
1058
|
+
lattice: LatticeSchema14 = Field(..., title="lattice schema")
|
|
1059
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema14]] = Field(None, title="derived properties schema")
|
|
1060
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
1061
|
+
"""
|
|
1062
|
+
information about a database source
|
|
1063
|
+
"""
|
|
1064
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
1065
|
+
"""
|
|
1066
|
+
file source with the information inside
|
|
1067
|
+
"""
|
|
1068
|
+
scaledHash: Optional[str] = None
|
|
1069
|
+
"""
|
|
1070
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
1071
|
+
"""
|
|
1072
|
+
icsdId: Optional[int] = None
|
|
1073
|
+
"""
|
|
1074
|
+
Corresponding ICSD id of the material
|
|
1075
|
+
"""
|
|
1076
|
+
isNonPeriodic: Optional[bool] = None
|
|
1077
|
+
"""
|
|
1078
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
1079
|
+
"""
|
|
1080
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema14]] = None
|
|
1081
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
1082
|
+
"""
|
|
1083
|
+
entity identity
|
|
1084
|
+
"""
|
|
1085
|
+
slug: Optional[str] = None
|
|
1086
|
+
"""
|
|
1087
|
+
entity slug
|
|
1088
|
+
"""
|
|
1089
|
+
systemName: Optional[str] = None
|
|
1090
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
1091
|
+
"""
|
|
1092
|
+
entity's schema version. Used to distinct between different schemas.
|
|
1093
|
+
"""
|
|
1094
|
+
name: Optional[str] = None
|
|
1095
|
+
"""
|
|
1096
|
+
entity name
|
|
1097
|
+
"""
|
|
1098
|
+
isDefault: Optional[bool] = False
|
|
1099
|
+
"""
|
|
1100
|
+
Identifies that entity is defaultable
|
|
1101
|
+
"""
|
|
1102
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
1103
|
+
|
|
1104
|
+
|
|
1105
|
+
class VacuumConfigurationSchema(BaseModel):
|
|
1106
|
+
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
1107
|
+
"""
|
|
1108
|
+
Enum for axis types
|
|
1109
|
+
"""
|
|
1110
|
+
size: Optional[confloat(ge=0.0)] = 10
|
|
1111
|
+
"""
|
|
1112
|
+
Size of the vacuum slab in angstroms
|
|
1113
|
+
"""
|
|
1114
|
+
crystal: CrystalSchema14 = Field(..., title="Crystal Schema")
|
|
1115
|
+
"""
|
|
1116
|
+
A crystal structure, referencing the base material schema
|
|
1117
|
+
"""
|
|
1118
|
+
|
|
1119
|
+
|
|
1120
|
+
class ObjectWithId(BaseModel):
|
|
1121
|
+
value: Optional[confloat(ge=0.0)] = None
|
|
1122
|
+
id: int
|
|
1123
|
+
"""
|
|
1124
|
+
integer id of this entry
|
|
1125
|
+
"""
|
|
1126
|
+
|
|
1127
|
+
|
|
1128
|
+
class SlabConfigurationSchema(BaseModel):
|
|
1129
|
+
stack_components: List[Union[AtomicLayersUniqueRepeatedSchema, VacuumConfigurationSchema]] = Field(
|
|
1130
|
+
..., max_length=2, min_length=2
|
|
1131
|
+
)
|
|
1132
|
+
direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
|
|
1133
|
+
"""
|
|
1134
|
+
Enum for axis types
|
|
1135
|
+
"""
|
|
1136
|
+
gaps: Optional[List[ObjectWithId]] = None
|
|
1137
|
+
"""
|
|
1138
|
+
Gap distances between stack components as an array of objects with id and value
|
|
1139
|
+
"""
|
|
1140
|
+
|
|
1141
|
+
|
|
1142
|
+
class TerminationSchema8(BaseModel):
|
|
1143
|
+
chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
|
|
1144
|
+
..., title="Chemical Elements"
|
|
1145
|
+
)
|
|
1146
|
+
"""
|
|
1147
|
+
Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
|
|
1148
|
+
"""
|
|
1149
|
+
space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
|
|
1150
|
+
"""
|
|
1151
|
+
Space group symmetry designation for the termination
|
|
1152
|
+
"""
|
|
1153
|
+
|
|
1154
|
+
|
|
1155
|
+
class Value38(Enum):
|
|
1156
|
+
H = "H"
|
|
1157
|
+
He = "He"
|
|
1158
|
+
Li = "Li"
|
|
1159
|
+
Be = "Be"
|
|
1160
|
+
B = "B"
|
|
1161
|
+
C = "C"
|
|
1162
|
+
N = "N"
|
|
1163
|
+
O = "O"
|
|
1164
|
+
F = "F"
|
|
1165
|
+
Ne = "Ne"
|
|
1166
|
+
Na = "Na"
|
|
1167
|
+
Mg = "Mg"
|
|
1168
|
+
Al = "Al"
|
|
1169
|
+
Si = "Si"
|
|
1170
|
+
P = "P"
|
|
1171
|
+
S = "S"
|
|
1172
|
+
Cl = "Cl"
|
|
1173
|
+
Ar = "Ar"
|
|
1174
|
+
K = "K"
|
|
1175
|
+
Ca = "Ca"
|
|
1176
|
+
Sc = "Sc"
|
|
1177
|
+
Ti = "Ti"
|
|
1178
|
+
V = "V"
|
|
1179
|
+
Cr = "Cr"
|
|
1180
|
+
Mn = "Mn"
|
|
1181
|
+
Fe = "Fe"
|
|
1182
|
+
Co = "Co"
|
|
1183
|
+
Ni = "Ni"
|
|
1184
|
+
Cu = "Cu"
|
|
1185
|
+
Zn = "Zn"
|
|
1186
|
+
Ga = "Ga"
|
|
1187
|
+
Ge = "Ge"
|
|
1188
|
+
As = "As"
|
|
1189
|
+
Se = "Se"
|
|
1190
|
+
Br = "Br"
|
|
1191
|
+
Kr = "Kr"
|
|
1192
|
+
Rb = "Rb"
|
|
1193
|
+
Sr = "Sr"
|
|
1194
|
+
Y = "Y"
|
|
1195
|
+
Zr = "Zr"
|
|
1196
|
+
Nb = "Nb"
|
|
1197
|
+
Mo = "Mo"
|
|
1198
|
+
Tc = "Tc"
|
|
1199
|
+
Ru = "Ru"
|
|
1200
|
+
Rh = "Rh"
|
|
1201
|
+
Pd = "Pd"
|
|
1202
|
+
Ag = "Ag"
|
|
1203
|
+
Cd = "Cd"
|
|
1204
|
+
In = "In"
|
|
1205
|
+
Sn = "Sn"
|
|
1206
|
+
Sb = "Sb"
|
|
1207
|
+
Te = "Te"
|
|
1208
|
+
I = "I"
|
|
1209
|
+
Xe = "Xe"
|
|
1210
|
+
Cs = "Cs"
|
|
1211
|
+
Ba = "Ba"
|
|
1212
|
+
La = "La"
|
|
1213
|
+
Ce = "Ce"
|
|
1214
|
+
Pr = "Pr"
|
|
1215
|
+
Nd = "Nd"
|
|
1216
|
+
Pm = "Pm"
|
|
1217
|
+
Sm = "Sm"
|
|
1218
|
+
Eu = "Eu"
|
|
1219
|
+
Gd = "Gd"
|
|
1220
|
+
Tb = "Tb"
|
|
1221
|
+
Dy = "Dy"
|
|
1222
|
+
Ho = "Ho"
|
|
1223
|
+
Er = "Er"
|
|
1224
|
+
Tm = "Tm"
|
|
1225
|
+
Yb = "Yb"
|
|
1226
|
+
Lu = "Lu"
|
|
1227
|
+
Hf = "Hf"
|
|
1228
|
+
Ta = "Ta"
|
|
1229
|
+
W = "W"
|
|
1230
|
+
Re = "Re"
|
|
1231
|
+
Os = "Os"
|
|
1232
|
+
Ir = "Ir"
|
|
1233
|
+
Pt = "Pt"
|
|
1234
|
+
Au = "Au"
|
|
1235
|
+
Hg = "Hg"
|
|
1236
|
+
Tl = "Tl"
|
|
1237
|
+
Pb = "Pb"
|
|
1238
|
+
Bi = "Bi"
|
|
1239
|
+
Po = "Po"
|
|
1240
|
+
At = "At"
|
|
1241
|
+
Rn = "Rn"
|
|
1242
|
+
Fr = "Fr"
|
|
1243
|
+
Ra = "Ra"
|
|
1244
|
+
Ac = "Ac"
|
|
1245
|
+
Th = "Th"
|
|
1246
|
+
Pa = "Pa"
|
|
1247
|
+
U = "U"
|
|
1248
|
+
Np = "Np"
|
|
1249
|
+
Pu = "Pu"
|
|
1250
|
+
Am = "Am"
|
|
1251
|
+
Cm = "Cm"
|
|
1252
|
+
Bk = "Bk"
|
|
1253
|
+
Cf = "Cf"
|
|
1254
|
+
Es = "Es"
|
|
1255
|
+
Fm = "Fm"
|
|
1256
|
+
Md = "Md"
|
|
1257
|
+
No = "No"
|
|
1258
|
+
Lr = "Lr"
|
|
1259
|
+
Rf = "Rf"
|
|
1260
|
+
Db = "Db"
|
|
1261
|
+
Sg = "Sg"
|
|
1262
|
+
Bh = "Bh"
|
|
1263
|
+
Hs = "Hs"
|
|
1264
|
+
Mt = "Mt"
|
|
1265
|
+
Ds = "Ds"
|
|
1266
|
+
Rg = "Rg"
|
|
1267
|
+
Cn = "Cn"
|
|
1268
|
+
Nh = "Nh"
|
|
1269
|
+
Fl = "Fl"
|
|
1270
|
+
Mc = "Mc"
|
|
1271
|
+
Lv = "Lv"
|
|
1272
|
+
Ts = "Ts"
|
|
1273
|
+
Og = "Og"
|
|
1274
|
+
|
|
1275
|
+
|
|
1276
|
+
class Value39(Enum):
|
|
1277
|
+
X = "X"
|
|
1278
|
+
Vac = "Vac"
|
|
1279
|
+
|
|
1280
|
+
|
|
1281
|
+
class AtomicElementSchema18(BaseModel):
|
|
1282
|
+
value: Union[Value38, Value39]
|
|
1283
|
+
"""
|
|
1284
|
+
All elements, including extra elements
|
|
1285
|
+
"""
|
|
1286
|
+
id: int
|
|
1287
|
+
"""
|
|
1288
|
+
integer id of this entry
|
|
1289
|
+
"""
|
|
1290
|
+
|
|
1291
|
+
|
|
1292
|
+
class BasisSchema16(BaseModel):
|
|
1293
|
+
elements: List[AtomicElementSchema18] = Field(..., title="atomic elements schema")
|
|
1294
|
+
"""
|
|
1295
|
+
atomic elements schema
|
|
1296
|
+
"""
|
|
1297
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
1298
|
+
"""
|
|
1299
|
+
atomic coordinates schema
|
|
1300
|
+
"""
|
|
1301
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
1302
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
1303
|
+
"""
|
|
1304
|
+
atomic labels schema
|
|
1305
|
+
"""
|
|
1306
|
+
|
|
1307
|
+
|
|
1308
|
+
class LatticeVectorsSchema15(BaseModel):
|
|
1309
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
1310
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
1311
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
1312
|
+
alat: Optional[float] = 1
|
|
1313
|
+
"""
|
|
1314
|
+
lattice parameter for fractional coordinates
|
|
1315
|
+
"""
|
|
1316
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
1317
|
+
|
|
1318
|
+
|
|
1319
|
+
class LatticeUnitsSchema15(BaseModel):
|
|
1320
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
1321
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
1322
|
+
|
|
1323
|
+
|
|
1324
|
+
class LatticeSchema15(BaseModel):
|
|
1325
|
+
a: float
|
|
1326
|
+
"""
|
|
1327
|
+
length of the first lattice vector
|
|
1328
|
+
"""
|
|
1329
|
+
b: float
|
|
1330
|
+
"""
|
|
1331
|
+
length of the second lattice vector
|
|
1332
|
+
"""
|
|
1333
|
+
c: float
|
|
1334
|
+
"""
|
|
1335
|
+
length of the third lattice vector
|
|
1336
|
+
"""
|
|
1337
|
+
alpha: float
|
|
1338
|
+
"""
|
|
1339
|
+
angle between first and second lattice vector
|
|
1340
|
+
"""
|
|
1341
|
+
beta: float
|
|
1342
|
+
"""
|
|
1343
|
+
angle between second and third lattice vector
|
|
1344
|
+
"""
|
|
1345
|
+
gamma: float
|
|
1346
|
+
"""
|
|
1347
|
+
angle between first and third lattice vector
|
|
1348
|
+
"""
|
|
1349
|
+
vectors: Optional[LatticeVectorsSchema15] = Field(None, title="lattice vectors schema")
|
|
1350
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
1351
|
+
units: Optional[LatticeUnitsSchema15] = Field(
|
|
1352
|
+
default_factory=lambda: LatticeUnitsSchema15.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
1353
|
+
title="Lattice units schema",
|
|
1354
|
+
)
|
|
1355
|
+
|
|
1356
|
+
|
|
1357
|
+
class Name127(Enum):
|
|
1358
|
+
volume = "volume"
|
|
1359
|
+
|
|
1360
|
+
|
|
1361
|
+
class Units54(Enum):
|
|
1362
|
+
angstrom_3 = "angstrom^3"
|
|
1363
|
+
|
|
1364
|
+
|
|
1365
|
+
class VolumeSchema15(BaseModel):
|
|
1366
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
1367
|
+
units: Optional[Units54] = None
|
|
1368
|
+
value: float
|
|
1369
|
+
|
|
1370
|
+
|
|
1371
|
+
class Name128(Enum):
|
|
1372
|
+
density = "density"
|
|
1373
|
+
|
|
1374
|
+
|
|
1375
|
+
class Units55(Enum):
|
|
1376
|
+
g_cm_3 = "g/cm^3"
|
|
1377
|
+
|
|
1378
|
+
|
|
1379
|
+
class DensitySchema15(BaseModel):
|
|
1380
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
1381
|
+
units: Optional[Units55] = None
|
|
1382
|
+
value: float
|
|
1383
|
+
|
|
1384
|
+
|
|
1385
|
+
class Units56(Enum):
|
|
1386
|
+
angstrom = "angstrom"
|
|
1387
|
+
|
|
1388
|
+
|
|
1389
|
+
class ScalarSchema16(BaseModel):
|
|
1390
|
+
units: Optional[Units56] = None
|
|
1391
|
+
value: float
|
|
1392
|
+
|
|
1393
|
+
|
|
1394
|
+
class Name129(Enum):
|
|
1395
|
+
symmetry = "symmetry"
|
|
1396
|
+
|
|
1397
|
+
|
|
1398
|
+
class SymmetrySchema15(BaseModel):
|
|
1399
|
+
pointGroupSymbol: Optional[str] = None
|
|
1400
|
+
"""
|
|
1401
|
+
point group symbol in Schoenflies notation
|
|
1402
|
+
"""
|
|
1403
|
+
spaceGroupSymbol: Optional[str] = None
|
|
1404
|
+
"""
|
|
1405
|
+
space group symbol in Hermann–Mauguin notation
|
|
1406
|
+
"""
|
|
1407
|
+
tolerance: Optional[ScalarSchema16] = Field(None, title="scalar schema")
|
|
1408
|
+
"""
|
|
1409
|
+
tolerance used for symmetry calculation
|
|
1410
|
+
"""
|
|
1411
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
1412
|
+
|
|
1413
|
+
|
|
1414
|
+
class Name130(Enum):
|
|
1415
|
+
elemental_ratio = "elemental_ratio"
|
|
1416
|
+
|
|
1417
|
+
|
|
1418
|
+
class ElementalRatio15(BaseModel):
|
|
1419
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
1420
|
+
value: confloat(ge=0.0, le=1.0)
|
|
1421
|
+
element: Optional[str] = None
|
|
1422
|
+
"""
|
|
1423
|
+
the element this ratio is for
|
|
1424
|
+
"""
|
|
1425
|
+
|
|
1426
|
+
|
|
1427
|
+
class Name131(Enum):
|
|
1428
|
+
p_norm = "p-norm"
|
|
1429
|
+
|
|
1430
|
+
|
|
1431
|
+
class PNorm15(BaseModel):
|
|
1432
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
1433
|
+
degree: Optional[int] = None
|
|
1434
|
+
"""
|
|
1435
|
+
degree of the dimensionality of the norm
|
|
1436
|
+
"""
|
|
1437
|
+
value: float
|
|
1438
|
+
|
|
1439
|
+
|
|
1440
|
+
class Name132(Enum):
|
|
1441
|
+
inchi = "inchi"
|
|
1442
|
+
|
|
1443
|
+
|
|
1444
|
+
class InChIRepresentationSchema15(BaseModel):
|
|
1445
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
1446
|
+
value: str
|
|
1447
|
+
|
|
1448
|
+
|
|
1449
|
+
class Name133(Enum):
|
|
1450
|
+
inchi_key = "inchi_key"
|
|
1451
|
+
|
|
1452
|
+
|
|
1453
|
+
class InChIKeyRepresentationSchema15(BaseModel):
|
|
1454
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
1455
|
+
value: str
|
|
1456
|
+
|
|
1457
|
+
|
|
1458
|
+
class DerivedPropertiesSchema15(
|
|
1459
|
+
RootModel[
|
|
1460
|
+
Union[
|
|
1461
|
+
VolumeSchema15,
|
|
1462
|
+
DensitySchema15,
|
|
1463
|
+
SymmetrySchema15,
|
|
1464
|
+
ElementalRatio15,
|
|
1465
|
+
PNorm15,
|
|
1466
|
+
InChIRepresentationSchema15,
|
|
1467
|
+
InChIKeyRepresentationSchema15,
|
|
1468
|
+
]
|
|
1469
|
+
]
|
|
1470
|
+
):
|
|
1471
|
+
root: Union[
|
|
1472
|
+
VolumeSchema15,
|
|
1473
|
+
DensitySchema15,
|
|
1474
|
+
SymmetrySchema15,
|
|
1475
|
+
ElementalRatio15,
|
|
1476
|
+
PNorm15,
|
|
1477
|
+
InChIRepresentationSchema15,
|
|
1478
|
+
InChIKeyRepresentationSchema15,
|
|
1479
|
+
] = Field(..., discriminator="name")
|
|
1480
|
+
|
|
1481
|
+
|
|
1482
|
+
class Name134(Enum):
|
|
1483
|
+
default = "default"
|
|
1484
|
+
atomsTooClose = "atomsTooClose"
|
|
1485
|
+
atomsOverlap = "atomsOverlap"
|
|
1486
|
+
|
|
1487
|
+
|
|
1488
|
+
class MaterialConsistencyCheckSchema15(BaseModel):
|
|
1489
|
+
name: Name134
|
|
1490
|
+
"""
|
|
1491
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
1492
|
+
"""
|
|
1493
|
+
key: str
|
|
1494
|
+
"""
|
|
1495
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1496
|
+
"""
|
|
1497
|
+
severity: Severity
|
|
1498
|
+
"""
|
|
1499
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
1500
|
+
"""
|
|
1501
|
+
message: str
|
|
1502
|
+
"""
|
|
1503
|
+
Message generated by the consistency check describing the problem.
|
|
1504
|
+
"""
|
|
1505
|
+
|
|
1506
|
+
|
|
1507
|
+
class CrystalSchema15(BaseModel):
|
|
1508
|
+
formula: Optional[str] = None
|
|
1509
|
+
"""
|
|
1510
|
+
reduced chemical formula
|
|
1511
|
+
"""
|
|
1512
|
+
unitCellFormula: Optional[str] = None
|
|
1513
|
+
"""
|
|
1514
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
1515
|
+
"""
|
|
1516
|
+
basis: BasisSchema16 = Field(..., title="basis schema")
|
|
1517
|
+
lattice: LatticeSchema15 = Field(..., title="lattice schema")
|
|
1518
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema15]] = Field(None, title="derived properties schema")
|
|
1519
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
1520
|
+
"""
|
|
1521
|
+
information about a database source
|
|
1522
|
+
"""
|
|
1523
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
1524
|
+
"""
|
|
1525
|
+
file source with the information inside
|
|
1526
|
+
"""
|
|
1527
|
+
scaledHash: Optional[str] = None
|
|
1528
|
+
"""
|
|
1529
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
1530
|
+
"""
|
|
1531
|
+
icsdId: Optional[int] = None
|
|
1532
|
+
"""
|
|
1533
|
+
Corresponding ICSD id of the material
|
|
1534
|
+
"""
|
|
1535
|
+
isNonPeriodic: Optional[bool] = None
|
|
1536
|
+
"""
|
|
1537
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
1538
|
+
"""
|
|
1539
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema15]] = None
|
|
1540
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
1541
|
+
"""
|
|
1542
|
+
entity identity
|
|
1543
|
+
"""
|
|
1544
|
+
slug: Optional[str] = None
|
|
1545
|
+
"""
|
|
1546
|
+
entity slug
|
|
1547
|
+
"""
|
|
1548
|
+
systemName: Optional[str] = None
|
|
1549
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
1550
|
+
"""
|
|
1551
|
+
entity's schema version. Used to distinct between different schemas.
|
|
1552
|
+
"""
|
|
1553
|
+
name: Optional[str] = None
|
|
1554
|
+
"""
|
|
1555
|
+
entity name
|
|
1556
|
+
"""
|
|
1557
|
+
isDefault: Optional[bool] = False
|
|
1558
|
+
"""
|
|
1559
|
+
Identifies that entity is defaultable
|
|
1560
|
+
"""
|
|
1561
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
1562
|
+
|
|
1563
|
+
|
|
1564
|
+
class AtomicLayersUniqueRepeatedSchema6(BaseModel):
|
|
1565
|
+
termination_top: TerminationSchema8 = Field(..., title="Termination Schema")
|
|
1566
|
+
"""
|
|
1567
|
+
Defines a specific termination of a slab
|
|
1568
|
+
"""
|
|
1569
|
+
number_of_repetitions: conint(ge=1)
|
|
1570
|
+
"""
|
|
1571
|
+
Number of repetitions of the unique atomic layers
|
|
1572
|
+
"""
|
|
1573
|
+
miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
|
|
1574
|
+
"""
|
|
1575
|
+
Miller indices [h, k, l] defining crystallographic planes
|
|
1576
|
+
"""
|
|
1577
|
+
crystal: CrystalSchema15 = Field(..., title="Crystal Schema")
|
|
1578
|
+
"""
|
|
1579
|
+
A crystal structure, referencing the base material schema
|
|
1580
|
+
"""
|
|
1581
|
+
use_conventional_cell: Optional[bool] = True
|
|
1582
|
+
"""
|
|
1583
|
+
Use the conventional cell for the crystal structure
|
|
1584
|
+
"""
|
|
1585
|
+
|
|
1586
|
+
|
|
1587
|
+
class Value40(Enum):
|
|
1588
|
+
H = "H"
|
|
1589
|
+
He = "He"
|
|
1590
|
+
Li = "Li"
|
|
1591
|
+
Be = "Be"
|
|
1592
|
+
B = "B"
|
|
1593
|
+
C = "C"
|
|
1594
|
+
N = "N"
|
|
1595
|
+
O = "O"
|
|
1596
|
+
F = "F"
|
|
1597
|
+
Ne = "Ne"
|
|
1598
|
+
Na = "Na"
|
|
1599
|
+
Mg = "Mg"
|
|
1600
|
+
Al = "Al"
|
|
1601
|
+
Si = "Si"
|
|
1602
|
+
P = "P"
|
|
1603
|
+
S = "S"
|
|
1604
|
+
Cl = "Cl"
|
|
1605
|
+
Ar = "Ar"
|
|
1606
|
+
K = "K"
|
|
1607
|
+
Ca = "Ca"
|
|
1608
|
+
Sc = "Sc"
|
|
1609
|
+
Ti = "Ti"
|
|
1610
|
+
V = "V"
|
|
1611
|
+
Cr = "Cr"
|
|
1612
|
+
Mn = "Mn"
|
|
1613
|
+
Fe = "Fe"
|
|
1614
|
+
Co = "Co"
|
|
1615
|
+
Ni = "Ni"
|
|
1616
|
+
Cu = "Cu"
|
|
1617
|
+
Zn = "Zn"
|
|
1618
|
+
Ga = "Ga"
|
|
1619
|
+
Ge = "Ge"
|
|
1620
|
+
As = "As"
|
|
1621
|
+
Se = "Se"
|
|
1622
|
+
Br = "Br"
|
|
1623
|
+
Kr = "Kr"
|
|
1624
|
+
Rb = "Rb"
|
|
1625
|
+
Sr = "Sr"
|
|
1626
|
+
Y = "Y"
|
|
1627
|
+
Zr = "Zr"
|
|
1628
|
+
Nb = "Nb"
|
|
1629
|
+
Mo = "Mo"
|
|
1630
|
+
Tc = "Tc"
|
|
1631
|
+
Ru = "Ru"
|
|
1632
|
+
Rh = "Rh"
|
|
1633
|
+
Pd = "Pd"
|
|
1634
|
+
Ag = "Ag"
|
|
1635
|
+
Cd = "Cd"
|
|
1636
|
+
In = "In"
|
|
1637
|
+
Sn = "Sn"
|
|
1638
|
+
Sb = "Sb"
|
|
1639
|
+
Te = "Te"
|
|
1640
|
+
I = "I"
|
|
1641
|
+
Xe = "Xe"
|
|
1642
|
+
Cs = "Cs"
|
|
1643
|
+
Ba = "Ba"
|
|
1644
|
+
La = "La"
|
|
1645
|
+
Ce = "Ce"
|
|
1646
|
+
Pr = "Pr"
|
|
1647
|
+
Nd = "Nd"
|
|
1648
|
+
Pm = "Pm"
|
|
1649
|
+
Sm = "Sm"
|
|
1650
|
+
Eu = "Eu"
|
|
1651
|
+
Gd = "Gd"
|
|
1652
|
+
Tb = "Tb"
|
|
1653
|
+
Dy = "Dy"
|
|
1654
|
+
Ho = "Ho"
|
|
1655
|
+
Er = "Er"
|
|
1656
|
+
Tm = "Tm"
|
|
1657
|
+
Yb = "Yb"
|
|
1658
|
+
Lu = "Lu"
|
|
1659
|
+
Hf = "Hf"
|
|
1660
|
+
Ta = "Ta"
|
|
1661
|
+
W = "W"
|
|
1662
|
+
Re = "Re"
|
|
1663
|
+
Os = "Os"
|
|
1664
|
+
Ir = "Ir"
|
|
1665
|
+
Pt = "Pt"
|
|
1666
|
+
Au = "Au"
|
|
1667
|
+
Hg = "Hg"
|
|
1668
|
+
Tl = "Tl"
|
|
1669
|
+
Pb = "Pb"
|
|
1670
|
+
Bi = "Bi"
|
|
1671
|
+
Po = "Po"
|
|
1672
|
+
At = "At"
|
|
1673
|
+
Rn = "Rn"
|
|
1674
|
+
Fr = "Fr"
|
|
1675
|
+
Ra = "Ra"
|
|
1676
|
+
Ac = "Ac"
|
|
1677
|
+
Th = "Th"
|
|
1678
|
+
Pa = "Pa"
|
|
1679
|
+
U = "U"
|
|
1680
|
+
Np = "Np"
|
|
1681
|
+
Pu = "Pu"
|
|
1682
|
+
Am = "Am"
|
|
1683
|
+
Cm = "Cm"
|
|
1684
|
+
Bk = "Bk"
|
|
1685
|
+
Cf = "Cf"
|
|
1686
|
+
Es = "Es"
|
|
1687
|
+
Fm = "Fm"
|
|
1688
|
+
Md = "Md"
|
|
1689
|
+
No = "No"
|
|
1690
|
+
Lr = "Lr"
|
|
1691
|
+
Rf = "Rf"
|
|
1692
|
+
Db = "Db"
|
|
1693
|
+
Sg = "Sg"
|
|
1694
|
+
Bh = "Bh"
|
|
1695
|
+
Hs = "Hs"
|
|
1696
|
+
Mt = "Mt"
|
|
1697
|
+
Ds = "Ds"
|
|
1698
|
+
Rg = "Rg"
|
|
1699
|
+
Cn = "Cn"
|
|
1700
|
+
Nh = "Nh"
|
|
1701
|
+
Fl = "Fl"
|
|
1702
|
+
Mc = "Mc"
|
|
1703
|
+
Lv = "Lv"
|
|
1704
|
+
Ts = "Ts"
|
|
1705
|
+
Og = "Og"
|
|
1706
|
+
|
|
1707
|
+
|
|
1708
|
+
class Value41(Enum):
|
|
1709
|
+
X = "X"
|
|
1710
|
+
Vac = "Vac"
|
|
1711
|
+
|
|
1712
|
+
|
|
1713
|
+
class AtomicElementSchema19(BaseModel):
|
|
1714
|
+
value: Union[Value40, Value41]
|
|
1715
|
+
"""
|
|
1716
|
+
All elements, including extra elements
|
|
1717
|
+
"""
|
|
1718
|
+
id: int
|
|
1719
|
+
"""
|
|
1720
|
+
integer id of this entry
|
|
1721
|
+
"""
|
|
1722
|
+
|
|
1723
|
+
|
|
1724
|
+
class BasisSchema17(BaseModel):
|
|
1725
|
+
elements: List[AtomicElementSchema19] = Field(..., title="atomic elements schema")
|
|
1726
|
+
"""
|
|
1727
|
+
atomic elements schema
|
|
1728
|
+
"""
|
|
1729
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
1730
|
+
"""
|
|
1731
|
+
atomic coordinates schema
|
|
1732
|
+
"""
|
|
1733
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
1734
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
1735
|
+
"""
|
|
1736
|
+
atomic labels schema
|
|
1737
|
+
"""
|
|
1738
|
+
|
|
1739
|
+
|
|
1740
|
+
class LatticeVectorsSchema16(BaseModel):
|
|
1741
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
1742
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
1743
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
1744
|
+
alat: Optional[float] = 1
|
|
1745
|
+
"""
|
|
1746
|
+
lattice parameter for fractional coordinates
|
|
1747
|
+
"""
|
|
1748
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
1749
|
+
|
|
1750
|
+
|
|
1751
|
+
class LatticeUnitsSchema16(BaseModel):
|
|
1752
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
1753
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
1754
|
+
|
|
1755
|
+
|
|
1756
|
+
class LatticeSchema16(BaseModel):
|
|
1757
|
+
a: float
|
|
1758
|
+
"""
|
|
1759
|
+
length of the first lattice vector
|
|
1760
|
+
"""
|
|
1761
|
+
b: float
|
|
1762
|
+
"""
|
|
1763
|
+
length of the second lattice vector
|
|
1764
|
+
"""
|
|
1765
|
+
c: float
|
|
1766
|
+
"""
|
|
1767
|
+
length of the third lattice vector
|
|
1768
|
+
"""
|
|
1769
|
+
alpha: float
|
|
1770
|
+
"""
|
|
1771
|
+
angle between first and second lattice vector
|
|
1772
|
+
"""
|
|
1773
|
+
beta: float
|
|
1774
|
+
"""
|
|
1775
|
+
angle between second and third lattice vector
|
|
1776
|
+
"""
|
|
1777
|
+
gamma: float
|
|
1778
|
+
"""
|
|
1779
|
+
angle between first and third lattice vector
|
|
1780
|
+
"""
|
|
1781
|
+
vectors: Optional[LatticeVectorsSchema16] = Field(None, title="lattice vectors schema")
|
|
1782
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
1783
|
+
units: Optional[LatticeUnitsSchema16] = Field(
|
|
1784
|
+
default_factory=lambda: LatticeUnitsSchema16.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
1785
|
+
title="Lattice units schema",
|
|
1786
|
+
)
|
|
1787
|
+
|
|
1788
|
+
|
|
1789
|
+
class Name135(Enum):
|
|
1790
|
+
volume = "volume"
|
|
1791
|
+
|
|
1792
|
+
|
|
1793
|
+
class Units57(Enum):
|
|
1794
|
+
angstrom_3 = "angstrom^3"
|
|
1795
|
+
|
|
1796
|
+
|
|
1797
|
+
class VolumeSchema16(BaseModel):
|
|
1798
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
1799
|
+
units: Optional[Units57] = None
|
|
1800
|
+
value: float
|
|
1801
|
+
|
|
1802
|
+
|
|
1803
|
+
class Name136(Enum):
|
|
1804
|
+
density = "density"
|
|
1805
|
+
|
|
1806
|
+
|
|
1807
|
+
class Units58(Enum):
|
|
1808
|
+
g_cm_3 = "g/cm^3"
|
|
1809
|
+
|
|
1810
|
+
|
|
1811
|
+
class DensitySchema16(BaseModel):
|
|
1812
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
1813
|
+
units: Optional[Units58] = None
|
|
1814
|
+
value: float
|
|
1815
|
+
|
|
1816
|
+
|
|
1817
|
+
class Units59(Enum):
|
|
1818
|
+
angstrom = "angstrom"
|
|
1819
|
+
|
|
1820
|
+
|
|
1821
|
+
class ScalarSchema17(BaseModel):
|
|
1822
|
+
units: Optional[Units59] = None
|
|
1823
|
+
value: float
|
|
1824
|
+
|
|
1825
|
+
|
|
1826
|
+
class Name137(Enum):
|
|
1827
|
+
symmetry = "symmetry"
|
|
1828
|
+
|
|
1829
|
+
|
|
1830
|
+
class SymmetrySchema16(BaseModel):
|
|
1831
|
+
pointGroupSymbol: Optional[str] = None
|
|
1832
|
+
"""
|
|
1833
|
+
point group symbol in Schoenflies notation
|
|
1834
|
+
"""
|
|
1835
|
+
spaceGroupSymbol: Optional[str] = None
|
|
1836
|
+
"""
|
|
1837
|
+
space group symbol in Hermann–Mauguin notation
|
|
1838
|
+
"""
|
|
1839
|
+
tolerance: Optional[ScalarSchema17] = Field(None, title="scalar schema")
|
|
1840
|
+
"""
|
|
1841
|
+
tolerance used for symmetry calculation
|
|
1842
|
+
"""
|
|
1843
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
1844
|
+
|
|
1845
|
+
|
|
1846
|
+
class Name138(Enum):
|
|
1847
|
+
elemental_ratio = "elemental_ratio"
|
|
1848
|
+
|
|
1849
|
+
|
|
1850
|
+
class ElementalRatio16(BaseModel):
|
|
1851
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
1852
|
+
value: confloat(ge=0.0, le=1.0)
|
|
1853
|
+
element: Optional[str] = None
|
|
1854
|
+
"""
|
|
1855
|
+
the element this ratio is for
|
|
1856
|
+
"""
|
|
1857
|
+
|
|
1858
|
+
|
|
1859
|
+
class Name139(Enum):
|
|
1860
|
+
p_norm = "p-norm"
|
|
1861
|
+
|
|
1862
|
+
|
|
1863
|
+
class PNorm16(BaseModel):
|
|
1864
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
1865
|
+
degree: Optional[int] = None
|
|
1866
|
+
"""
|
|
1867
|
+
degree of the dimensionality of the norm
|
|
1868
|
+
"""
|
|
1869
|
+
value: float
|
|
1870
|
+
|
|
1871
|
+
|
|
1872
|
+
class Name140(Enum):
|
|
1873
|
+
inchi = "inchi"
|
|
1874
|
+
|
|
1875
|
+
|
|
1876
|
+
class InChIRepresentationSchema16(BaseModel):
|
|
1877
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
1878
|
+
value: str
|
|
1879
|
+
|
|
1880
|
+
|
|
1881
|
+
class Name141(Enum):
|
|
1882
|
+
inchi_key = "inchi_key"
|
|
1883
|
+
|
|
1884
|
+
|
|
1885
|
+
class InChIKeyRepresentationSchema16(BaseModel):
|
|
1886
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
1887
|
+
value: str
|
|
1888
|
+
|
|
1889
|
+
|
|
1890
|
+
class DerivedPropertiesSchema16(
|
|
1891
|
+
RootModel[
|
|
1892
|
+
Union[
|
|
1893
|
+
VolumeSchema16,
|
|
1894
|
+
DensitySchema16,
|
|
1895
|
+
SymmetrySchema16,
|
|
1896
|
+
ElementalRatio16,
|
|
1897
|
+
PNorm16,
|
|
1898
|
+
InChIRepresentationSchema16,
|
|
1899
|
+
InChIKeyRepresentationSchema16,
|
|
1900
|
+
]
|
|
1901
|
+
]
|
|
1902
|
+
):
|
|
1903
|
+
root: Union[
|
|
1904
|
+
VolumeSchema16,
|
|
1905
|
+
DensitySchema16,
|
|
1906
|
+
SymmetrySchema16,
|
|
1907
|
+
ElementalRatio16,
|
|
1908
|
+
PNorm16,
|
|
1909
|
+
InChIRepresentationSchema16,
|
|
1910
|
+
InChIKeyRepresentationSchema16,
|
|
1911
|
+
] = Field(..., discriminator="name")
|
|
1912
|
+
|
|
1913
|
+
|
|
1914
|
+
class Name142(Enum):
|
|
1915
|
+
default = "default"
|
|
1916
|
+
atomsTooClose = "atomsTooClose"
|
|
1917
|
+
atomsOverlap = "atomsOverlap"
|
|
1918
|
+
|
|
1919
|
+
|
|
1920
|
+
class MaterialConsistencyCheckSchema16(BaseModel):
|
|
1921
|
+
name: Name142
|
|
1922
|
+
"""
|
|
1923
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
1924
|
+
"""
|
|
1925
|
+
key: str
|
|
1926
|
+
"""
|
|
1927
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1928
|
+
"""
|
|
1929
|
+
severity: Severity
|
|
1930
|
+
"""
|
|
1931
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
1932
|
+
"""
|
|
1933
|
+
message: str
|
|
1934
|
+
"""
|
|
1935
|
+
Message generated by the consistency check describing the problem.
|
|
1936
|
+
"""
|
|
1937
|
+
|
|
1938
|
+
|
|
1939
|
+
class CrystalSchema16(BaseModel):
|
|
1940
|
+
formula: Optional[str] = None
|
|
1941
|
+
"""
|
|
1942
|
+
reduced chemical formula
|
|
1943
|
+
"""
|
|
1944
|
+
unitCellFormula: Optional[str] = None
|
|
1945
|
+
"""
|
|
1946
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
1947
|
+
"""
|
|
1948
|
+
basis: BasisSchema17 = Field(..., title="basis schema")
|
|
1949
|
+
lattice: LatticeSchema16 = Field(..., title="lattice schema")
|
|
1950
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema16]] = Field(None, title="derived properties schema")
|
|
1951
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
1952
|
+
"""
|
|
1953
|
+
information about a database source
|
|
1954
|
+
"""
|
|
1955
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
1956
|
+
"""
|
|
1957
|
+
file source with the information inside
|
|
1958
|
+
"""
|
|
1959
|
+
scaledHash: Optional[str] = None
|
|
1960
|
+
"""
|
|
1961
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
1962
|
+
"""
|
|
1963
|
+
icsdId: Optional[int] = None
|
|
1964
|
+
"""
|
|
1965
|
+
Corresponding ICSD id of the material
|
|
1966
|
+
"""
|
|
1967
|
+
isNonPeriodic: Optional[bool] = None
|
|
1968
|
+
"""
|
|
1969
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
1970
|
+
"""
|
|
1971
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema16]] = None
|
|
1972
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
1973
|
+
"""
|
|
1974
|
+
entity identity
|
|
1975
|
+
"""
|
|
1976
|
+
slug: Optional[str] = None
|
|
1977
|
+
"""
|
|
1978
|
+
entity slug
|
|
1979
|
+
"""
|
|
1980
|
+
systemName: Optional[str] = None
|
|
1981
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
1982
|
+
"""
|
|
1983
|
+
entity's schema version. Used to distinct between different schemas.
|
|
1984
|
+
"""
|
|
1985
|
+
name: Optional[str] = None
|
|
1986
|
+
"""
|
|
1987
|
+
entity name
|
|
1988
|
+
"""
|
|
1989
|
+
isDefault: Optional[bool] = False
|
|
1990
|
+
"""
|
|
1991
|
+
Identifies that entity is defaultable
|
|
1992
|
+
"""
|
|
1993
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
1994
|
+
|
|
1995
|
+
|
|
1996
|
+
class VacuumConfigurationSchema6(BaseModel):
|
|
1997
|
+
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
1998
|
+
"""
|
|
1999
|
+
Enum for axis types
|
|
2000
|
+
"""
|
|
2001
|
+
size: Optional[confloat(ge=0.0)] = 10
|
|
2002
|
+
"""
|
|
2003
|
+
Size of the vacuum slab in angstroms
|
|
2004
|
+
"""
|
|
2005
|
+
crystal: CrystalSchema16 = Field(..., title="Crystal Schema")
|
|
2006
|
+
"""
|
|
2007
|
+
A crystal structure, referencing the base material schema
|
|
2008
|
+
"""
|
|
2009
|
+
|
|
2010
|
+
|
|
2011
|
+
class SlabConfigurationSchema3(BaseModel):
|
|
2012
|
+
stack_components: List[Union[AtomicLayersUniqueRepeatedSchema6, VacuumConfigurationSchema6]] = Field(
|
|
2013
|
+
..., max_length=2, min_length=2
|
|
2014
|
+
)
|
|
2015
|
+
direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
|
|
2016
|
+
"""
|
|
2017
|
+
Enum for axis types
|
|
2018
|
+
"""
|
|
2019
|
+
gaps: Optional[List[ObjectWithId]] = None
|
|
2020
|
+
"""
|
|
2021
|
+
Gap distances between stack components as an array of objects with id and value
|
|
2022
|
+
"""
|
|
2023
|
+
|
|
2024
|
+
|
|
2025
|
+
class Value42(Enum):
|
|
2026
|
+
H = "H"
|
|
2027
|
+
He = "He"
|
|
2028
|
+
Li = "Li"
|
|
2029
|
+
Be = "Be"
|
|
2030
|
+
B = "B"
|
|
2031
|
+
C = "C"
|
|
2032
|
+
N = "N"
|
|
2033
|
+
O = "O"
|
|
2034
|
+
F = "F"
|
|
2035
|
+
Ne = "Ne"
|
|
2036
|
+
Na = "Na"
|
|
2037
|
+
Mg = "Mg"
|
|
2038
|
+
Al = "Al"
|
|
2039
|
+
Si = "Si"
|
|
2040
|
+
P = "P"
|
|
2041
|
+
S = "S"
|
|
2042
|
+
Cl = "Cl"
|
|
2043
|
+
Ar = "Ar"
|
|
2044
|
+
K = "K"
|
|
2045
|
+
Ca = "Ca"
|
|
2046
|
+
Sc = "Sc"
|
|
2047
|
+
Ti = "Ti"
|
|
2048
|
+
V = "V"
|
|
2049
|
+
Cr = "Cr"
|
|
2050
|
+
Mn = "Mn"
|
|
2051
|
+
Fe = "Fe"
|
|
2052
|
+
Co = "Co"
|
|
2053
|
+
Ni = "Ni"
|
|
2054
|
+
Cu = "Cu"
|
|
2055
|
+
Zn = "Zn"
|
|
2056
|
+
Ga = "Ga"
|
|
2057
|
+
Ge = "Ge"
|
|
2058
|
+
As = "As"
|
|
2059
|
+
Se = "Se"
|
|
2060
|
+
Br = "Br"
|
|
2061
|
+
Kr = "Kr"
|
|
2062
|
+
Rb = "Rb"
|
|
2063
|
+
Sr = "Sr"
|
|
2064
|
+
Y = "Y"
|
|
2065
|
+
Zr = "Zr"
|
|
2066
|
+
Nb = "Nb"
|
|
2067
|
+
Mo = "Mo"
|
|
2068
|
+
Tc = "Tc"
|
|
2069
|
+
Ru = "Ru"
|
|
2070
|
+
Rh = "Rh"
|
|
2071
|
+
Pd = "Pd"
|
|
2072
|
+
Ag = "Ag"
|
|
2073
|
+
Cd = "Cd"
|
|
2074
|
+
In = "In"
|
|
2075
|
+
Sn = "Sn"
|
|
2076
|
+
Sb = "Sb"
|
|
2077
|
+
Te = "Te"
|
|
2078
|
+
I = "I"
|
|
2079
|
+
Xe = "Xe"
|
|
2080
|
+
Cs = "Cs"
|
|
2081
|
+
Ba = "Ba"
|
|
2082
|
+
La = "La"
|
|
2083
|
+
Ce = "Ce"
|
|
2084
|
+
Pr = "Pr"
|
|
2085
|
+
Nd = "Nd"
|
|
2086
|
+
Pm = "Pm"
|
|
2087
|
+
Sm = "Sm"
|
|
2088
|
+
Eu = "Eu"
|
|
2089
|
+
Gd = "Gd"
|
|
2090
|
+
Tb = "Tb"
|
|
2091
|
+
Dy = "Dy"
|
|
2092
|
+
Ho = "Ho"
|
|
2093
|
+
Er = "Er"
|
|
2094
|
+
Tm = "Tm"
|
|
2095
|
+
Yb = "Yb"
|
|
2096
|
+
Lu = "Lu"
|
|
2097
|
+
Hf = "Hf"
|
|
2098
|
+
Ta = "Ta"
|
|
2099
|
+
W = "W"
|
|
2100
|
+
Re = "Re"
|
|
2101
|
+
Os = "Os"
|
|
2102
|
+
Ir = "Ir"
|
|
2103
|
+
Pt = "Pt"
|
|
2104
|
+
Au = "Au"
|
|
2105
|
+
Hg = "Hg"
|
|
2106
|
+
Tl = "Tl"
|
|
2107
|
+
Pb = "Pb"
|
|
2108
|
+
Bi = "Bi"
|
|
2109
|
+
Po = "Po"
|
|
2110
|
+
At = "At"
|
|
2111
|
+
Rn = "Rn"
|
|
2112
|
+
Fr = "Fr"
|
|
2113
|
+
Ra = "Ra"
|
|
2114
|
+
Ac = "Ac"
|
|
2115
|
+
Th = "Th"
|
|
2116
|
+
Pa = "Pa"
|
|
2117
|
+
U = "U"
|
|
2118
|
+
Np = "Np"
|
|
2119
|
+
Pu = "Pu"
|
|
2120
|
+
Am = "Am"
|
|
2121
|
+
Cm = "Cm"
|
|
2122
|
+
Bk = "Bk"
|
|
2123
|
+
Cf = "Cf"
|
|
2124
|
+
Es = "Es"
|
|
2125
|
+
Fm = "Fm"
|
|
2126
|
+
Md = "Md"
|
|
2127
|
+
No = "No"
|
|
2128
|
+
Lr = "Lr"
|
|
2129
|
+
Rf = "Rf"
|
|
2130
|
+
Db = "Db"
|
|
2131
|
+
Sg = "Sg"
|
|
2132
|
+
Bh = "Bh"
|
|
2133
|
+
Hs = "Hs"
|
|
2134
|
+
Mt = "Mt"
|
|
2135
|
+
Ds = "Ds"
|
|
2136
|
+
Rg = "Rg"
|
|
2137
|
+
Cn = "Cn"
|
|
2138
|
+
Nh = "Nh"
|
|
2139
|
+
Fl = "Fl"
|
|
2140
|
+
Mc = "Mc"
|
|
2141
|
+
Lv = "Lv"
|
|
2142
|
+
Ts = "Ts"
|
|
2143
|
+
Og = "Og"
|
|
2144
|
+
|
|
2145
|
+
|
|
2146
|
+
class Value43(Enum):
|
|
2147
|
+
X = "X"
|
|
2148
|
+
Vac = "Vac"
|
|
2149
|
+
|
|
2150
|
+
|
|
2151
|
+
class AtomicElementSchema20(BaseModel):
|
|
2152
|
+
value: Union[Value42, Value43]
|
|
2153
|
+
"""
|
|
2154
|
+
All elements, including extra elements
|
|
2155
|
+
"""
|
|
2156
|
+
id: int
|
|
2157
|
+
"""
|
|
2158
|
+
integer id of this entry
|
|
2159
|
+
"""
|
|
2160
|
+
|
|
2161
|
+
|
|
2162
|
+
class BasisSchema18(BaseModel):
|
|
2163
|
+
elements: List[AtomicElementSchema20] = Field(..., title="atomic elements schema")
|
|
2164
|
+
"""
|
|
2165
|
+
atomic elements schema
|
|
2166
|
+
"""
|
|
2167
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
2168
|
+
"""
|
|
2169
|
+
atomic coordinates schema
|
|
2170
|
+
"""
|
|
2171
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
2172
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
2173
|
+
"""
|
|
2174
|
+
atomic labels schema
|
|
2175
|
+
"""
|
|
2176
|
+
|
|
2177
|
+
|
|
2178
|
+
class LatticeVectorsSchema17(BaseModel):
|
|
2179
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
2180
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
2181
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
2182
|
+
alat: Optional[float] = 1
|
|
2183
|
+
"""
|
|
2184
|
+
lattice parameter for fractional coordinates
|
|
2185
|
+
"""
|
|
2186
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
2187
|
+
|
|
2188
|
+
|
|
2189
|
+
class LatticeUnitsSchema17(BaseModel):
|
|
2190
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
2191
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
2192
|
+
|
|
2193
|
+
|
|
2194
|
+
class LatticeSchema17(BaseModel):
|
|
2195
|
+
a: float
|
|
2196
|
+
"""
|
|
2197
|
+
length of the first lattice vector
|
|
2198
|
+
"""
|
|
2199
|
+
b: float
|
|
2200
|
+
"""
|
|
2201
|
+
length of the second lattice vector
|
|
2202
|
+
"""
|
|
2203
|
+
c: float
|
|
2204
|
+
"""
|
|
2205
|
+
length of the third lattice vector
|
|
2206
|
+
"""
|
|
2207
|
+
alpha: float
|
|
2208
|
+
"""
|
|
2209
|
+
angle between first and second lattice vector
|
|
2210
|
+
"""
|
|
2211
|
+
beta: float
|
|
2212
|
+
"""
|
|
2213
|
+
angle between second and third lattice vector
|
|
2214
|
+
"""
|
|
2215
|
+
gamma: float
|
|
2216
|
+
"""
|
|
2217
|
+
angle between first and third lattice vector
|
|
2218
|
+
"""
|
|
2219
|
+
vectors: Optional[LatticeVectorsSchema17] = Field(None, title="lattice vectors schema")
|
|
2220
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
2221
|
+
units: Optional[LatticeUnitsSchema17] = Field(
|
|
2222
|
+
default_factory=lambda: LatticeUnitsSchema17.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
2223
|
+
title="Lattice units schema",
|
|
2224
|
+
)
|
|
2225
|
+
|
|
2226
|
+
|
|
2227
|
+
class Name143(Enum):
|
|
2228
|
+
volume = "volume"
|
|
2229
|
+
|
|
2230
|
+
|
|
2231
|
+
class Units60(Enum):
|
|
2232
|
+
angstrom_3 = "angstrom^3"
|
|
2233
|
+
|
|
2234
|
+
|
|
2235
|
+
class VolumeSchema17(BaseModel):
|
|
2236
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
2237
|
+
units: Optional[Units60] = None
|
|
2238
|
+
value: float
|
|
2239
|
+
|
|
2240
|
+
|
|
2241
|
+
class Name144(Enum):
|
|
2242
|
+
density = "density"
|
|
2243
|
+
|
|
2244
|
+
|
|
2245
|
+
class Units61(Enum):
|
|
2246
|
+
g_cm_3 = "g/cm^3"
|
|
2247
|
+
|
|
2248
|
+
|
|
2249
|
+
class DensitySchema17(BaseModel):
|
|
2250
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
2251
|
+
units: Optional[Units61] = None
|
|
2252
|
+
value: float
|
|
2253
|
+
|
|
2254
|
+
|
|
2255
|
+
class Units62(Enum):
|
|
2256
|
+
angstrom = "angstrom"
|
|
2257
|
+
|
|
2258
|
+
|
|
2259
|
+
class ScalarSchema18(BaseModel):
|
|
2260
|
+
units: Optional[Units62] = None
|
|
2261
|
+
value: float
|
|
2262
|
+
|
|
2263
|
+
|
|
2264
|
+
class Name145(Enum):
|
|
2265
|
+
symmetry = "symmetry"
|
|
2266
|
+
|
|
2267
|
+
|
|
2268
|
+
class SymmetrySchema17(BaseModel):
|
|
2269
|
+
pointGroupSymbol: Optional[str] = None
|
|
2270
|
+
"""
|
|
2271
|
+
point group symbol in Schoenflies notation
|
|
2272
|
+
"""
|
|
2273
|
+
spaceGroupSymbol: Optional[str] = None
|
|
2274
|
+
"""
|
|
2275
|
+
space group symbol in Hermann–Mauguin notation
|
|
2276
|
+
"""
|
|
2277
|
+
tolerance: Optional[ScalarSchema18] = Field(None, title="scalar schema")
|
|
2278
|
+
"""
|
|
2279
|
+
tolerance used for symmetry calculation
|
|
2280
|
+
"""
|
|
2281
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
2282
|
+
|
|
2283
|
+
|
|
2284
|
+
class Name146(Enum):
|
|
2285
|
+
elemental_ratio = "elemental_ratio"
|
|
2286
|
+
|
|
2287
|
+
|
|
2288
|
+
class ElementalRatio17(BaseModel):
|
|
2289
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
2290
|
+
value: confloat(ge=0.0, le=1.0)
|
|
2291
|
+
element: Optional[str] = None
|
|
2292
|
+
"""
|
|
2293
|
+
the element this ratio is for
|
|
2294
|
+
"""
|
|
2295
|
+
|
|
2296
|
+
|
|
2297
|
+
class Name147(Enum):
|
|
2298
|
+
p_norm = "p-norm"
|
|
2299
|
+
|
|
2300
|
+
|
|
2301
|
+
class PNorm17(BaseModel):
|
|
2302
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
2303
|
+
degree: Optional[int] = None
|
|
2304
|
+
"""
|
|
2305
|
+
degree of the dimensionality of the norm
|
|
2306
|
+
"""
|
|
2307
|
+
value: float
|
|
2308
|
+
|
|
2309
|
+
|
|
2310
|
+
class Name148(Enum):
|
|
2311
|
+
inchi = "inchi"
|
|
2312
|
+
|
|
2313
|
+
|
|
2314
|
+
class InChIRepresentationSchema17(BaseModel):
|
|
2315
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
2316
|
+
value: str
|
|
2317
|
+
|
|
2318
|
+
|
|
2319
|
+
class Name149(Enum):
|
|
2320
|
+
inchi_key = "inchi_key"
|
|
2321
|
+
|
|
2322
|
+
|
|
2323
|
+
class InChIKeyRepresentationSchema17(BaseModel):
|
|
2324
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
2325
|
+
value: str
|
|
2326
|
+
|
|
2327
|
+
|
|
2328
|
+
class DerivedPropertiesSchema17(
|
|
2329
|
+
RootModel[
|
|
2330
|
+
Union[
|
|
2331
|
+
VolumeSchema17,
|
|
2332
|
+
DensitySchema17,
|
|
2333
|
+
SymmetrySchema17,
|
|
2334
|
+
ElementalRatio17,
|
|
2335
|
+
PNorm17,
|
|
2336
|
+
InChIRepresentationSchema17,
|
|
2337
|
+
InChIKeyRepresentationSchema17,
|
|
2338
|
+
]
|
|
2339
|
+
]
|
|
2340
|
+
):
|
|
2341
|
+
root: Union[
|
|
2342
|
+
VolumeSchema17,
|
|
2343
|
+
DensitySchema17,
|
|
2344
|
+
SymmetrySchema17,
|
|
2345
|
+
ElementalRatio17,
|
|
2346
|
+
PNorm17,
|
|
2347
|
+
InChIRepresentationSchema17,
|
|
2348
|
+
InChIKeyRepresentationSchema17,
|
|
2349
|
+
] = Field(..., discriminator="name")
|
|
2350
|
+
|
|
2351
|
+
|
|
2352
|
+
class Name150(Enum):
|
|
2353
|
+
default = "default"
|
|
2354
|
+
atomsTooClose = "atomsTooClose"
|
|
2355
|
+
atomsOverlap = "atomsOverlap"
|
|
2356
|
+
|
|
2357
|
+
|
|
2358
|
+
class MaterialConsistencyCheckSchema17(BaseModel):
|
|
2359
|
+
name: Name150
|
|
2360
|
+
"""
|
|
2361
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
2362
|
+
"""
|
|
2363
|
+
key: str
|
|
2364
|
+
"""
|
|
2365
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2366
|
+
"""
|
|
2367
|
+
severity: Severity
|
|
2368
|
+
"""
|
|
2369
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
2370
|
+
"""
|
|
2371
|
+
message: str
|
|
2372
|
+
"""
|
|
2373
|
+
Message generated by the consistency check describing the problem.
|
|
2374
|
+
"""
|
|
2375
|
+
|
|
2376
|
+
|
|
2377
|
+
class CrystalSchema17(BaseModel):
|
|
2378
|
+
formula: Optional[str] = None
|
|
2379
|
+
"""
|
|
2380
|
+
reduced chemical formula
|
|
2381
|
+
"""
|
|
2382
|
+
unitCellFormula: Optional[str] = None
|
|
2383
|
+
"""
|
|
2384
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
2385
|
+
"""
|
|
2386
|
+
basis: BasisSchema18 = Field(..., title="basis schema")
|
|
2387
|
+
lattice: LatticeSchema17 = Field(..., title="lattice schema")
|
|
2388
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema17]] = Field(None, title="derived properties schema")
|
|
2389
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
2390
|
+
"""
|
|
2391
|
+
information about a database source
|
|
2392
|
+
"""
|
|
2393
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
2394
|
+
"""
|
|
2395
|
+
file source with the information inside
|
|
2396
|
+
"""
|
|
2397
|
+
scaledHash: Optional[str] = None
|
|
2398
|
+
"""
|
|
2399
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
2400
|
+
"""
|
|
2401
|
+
icsdId: Optional[int] = None
|
|
2402
|
+
"""
|
|
2403
|
+
Corresponding ICSD id of the material
|
|
2404
|
+
"""
|
|
2405
|
+
isNonPeriodic: Optional[bool] = None
|
|
2406
|
+
"""
|
|
2407
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
2408
|
+
"""
|
|
2409
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema17]] = None
|
|
2410
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
2411
|
+
"""
|
|
2412
|
+
entity identity
|
|
2413
|
+
"""
|
|
2414
|
+
slug: Optional[str] = None
|
|
2415
|
+
"""
|
|
2416
|
+
entity slug
|
|
2417
|
+
"""
|
|
2418
|
+
systemName: Optional[str] = None
|
|
2419
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
2420
|
+
"""
|
|
2421
|
+
entity's schema version. Used to distinct between different schemas.
|
|
2422
|
+
"""
|
|
2423
|
+
name: Optional[str] = None
|
|
2424
|
+
"""
|
|
2425
|
+
entity name
|
|
2426
|
+
"""
|
|
2427
|
+
isDefault: Optional[bool] = False
|
|
2428
|
+
"""
|
|
2429
|
+
Identifies that entity is defaultable
|
|
2430
|
+
"""
|
|
2431
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
2432
|
+
|
|
2433
|
+
|
|
2434
|
+
class CoordinateShapeEnum(Enum):
|
|
2435
|
+
cylinder = "cylinder"
|
|
2436
|
+
sphere = "sphere"
|
|
2437
|
+
box = "box"
|
|
2438
|
+
triangular_prism = "triangular_prism"
|
|
2439
|
+
plane = "plane"
|
|
2440
|
+
|
|
2441
|
+
|
|
2442
|
+
class BoxCoordinateConditionSchema(BaseModel):
|
|
2443
|
+
shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
|
|
2444
|
+
min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
2445
|
+
max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
2446
|
+
|
|
2447
|
+
|
|
2448
|
+
class VoidRegionSchema(BaseModel):
|
|
2449
|
+
crystal: CrystalSchema17 = Field(..., title="Crystal Schema")
|
|
2450
|
+
"""
|
|
2451
|
+
A crystal structure, referencing the base material schema
|
|
2452
|
+
"""
|
|
2453
|
+
coordinate_condition: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
|
|
2454
|
+
"""
|
|
2455
|
+
Combined schema for all coordinate condition types
|
|
2456
|
+
"""
|
|
2457
|
+
|
|
2458
|
+
|
|
2459
|
+
class MergeMethodsEnum(Enum):
|
|
2460
|
+
ADD = "ADD"
|
|
2461
|
+
REPLACE = "REPLACE"
|
|
2462
|
+
YIELD = "YIELD"
|
|
2463
|
+
|
|
2464
|
+
|
|
2465
|
+
class MergeSchema(BaseModel):
|
|
2466
|
+
merge_components: List[Union[SlabConfigurationSchema3, VoidRegionSchema]] = Field(..., max_length=2, min_length=2)
|
|
2467
|
+
merge_method: Optional[MergeMethodsEnum] = Field("REPLACE", title="Merge Methods Enum")
|
|
2468
|
+
"""
|
|
2469
|
+
Available methods for merging components
|
|
2470
|
+
"""
|
|
2471
|
+
|
|
2472
|
+
|
|
2473
|
+
class Value44(Enum):
|
|
2474
|
+
H = "H"
|
|
2475
|
+
He = "He"
|
|
2476
|
+
Li = "Li"
|
|
2477
|
+
Be = "Be"
|
|
2478
|
+
B = "B"
|
|
2479
|
+
C = "C"
|
|
2480
|
+
N = "N"
|
|
2481
|
+
O = "O"
|
|
2482
|
+
F = "F"
|
|
2483
|
+
Ne = "Ne"
|
|
2484
|
+
Na = "Na"
|
|
2485
|
+
Mg = "Mg"
|
|
2486
|
+
Al = "Al"
|
|
2487
|
+
Si = "Si"
|
|
2488
|
+
P = "P"
|
|
2489
|
+
S = "S"
|
|
2490
|
+
Cl = "Cl"
|
|
2491
|
+
Ar = "Ar"
|
|
2492
|
+
K = "K"
|
|
2493
|
+
Ca = "Ca"
|
|
2494
|
+
Sc = "Sc"
|
|
2495
|
+
Ti = "Ti"
|
|
2496
|
+
V = "V"
|
|
2497
|
+
Cr = "Cr"
|
|
2498
|
+
Mn = "Mn"
|
|
2499
|
+
Fe = "Fe"
|
|
2500
|
+
Co = "Co"
|
|
2501
|
+
Ni = "Ni"
|
|
2502
|
+
Cu = "Cu"
|
|
2503
|
+
Zn = "Zn"
|
|
2504
|
+
Ga = "Ga"
|
|
2505
|
+
Ge = "Ge"
|
|
2506
|
+
As = "As"
|
|
2507
|
+
Se = "Se"
|
|
2508
|
+
Br = "Br"
|
|
2509
|
+
Kr = "Kr"
|
|
2510
|
+
Rb = "Rb"
|
|
2511
|
+
Sr = "Sr"
|
|
2512
|
+
Y = "Y"
|
|
2513
|
+
Zr = "Zr"
|
|
2514
|
+
Nb = "Nb"
|
|
2515
|
+
Mo = "Mo"
|
|
2516
|
+
Tc = "Tc"
|
|
2517
|
+
Ru = "Ru"
|
|
2518
|
+
Rh = "Rh"
|
|
2519
|
+
Pd = "Pd"
|
|
2520
|
+
Ag = "Ag"
|
|
2521
|
+
Cd = "Cd"
|
|
2522
|
+
In = "In"
|
|
2523
|
+
Sn = "Sn"
|
|
2524
|
+
Sb = "Sb"
|
|
2525
|
+
Te = "Te"
|
|
2526
|
+
I = "I"
|
|
2527
|
+
Xe = "Xe"
|
|
2528
|
+
Cs = "Cs"
|
|
2529
|
+
Ba = "Ba"
|
|
2530
|
+
La = "La"
|
|
2531
|
+
Ce = "Ce"
|
|
2532
|
+
Pr = "Pr"
|
|
2533
|
+
Nd = "Nd"
|
|
2534
|
+
Pm = "Pm"
|
|
2535
|
+
Sm = "Sm"
|
|
2536
|
+
Eu = "Eu"
|
|
2537
|
+
Gd = "Gd"
|
|
2538
|
+
Tb = "Tb"
|
|
2539
|
+
Dy = "Dy"
|
|
2540
|
+
Ho = "Ho"
|
|
2541
|
+
Er = "Er"
|
|
2542
|
+
Tm = "Tm"
|
|
2543
|
+
Yb = "Yb"
|
|
2544
|
+
Lu = "Lu"
|
|
2545
|
+
Hf = "Hf"
|
|
2546
|
+
Ta = "Ta"
|
|
2547
|
+
W = "W"
|
|
2548
|
+
Re = "Re"
|
|
2549
|
+
Os = "Os"
|
|
2550
|
+
Ir = "Ir"
|
|
2551
|
+
Pt = "Pt"
|
|
2552
|
+
Au = "Au"
|
|
2553
|
+
Hg = "Hg"
|
|
2554
|
+
Tl = "Tl"
|
|
2555
|
+
Pb = "Pb"
|
|
2556
|
+
Bi = "Bi"
|
|
2557
|
+
Po = "Po"
|
|
2558
|
+
At = "At"
|
|
2559
|
+
Rn = "Rn"
|
|
2560
|
+
Fr = "Fr"
|
|
2561
|
+
Ra = "Ra"
|
|
2562
|
+
Ac = "Ac"
|
|
2563
|
+
Th = "Th"
|
|
2564
|
+
Pa = "Pa"
|
|
2565
|
+
U = "U"
|
|
2566
|
+
Np = "Np"
|
|
2567
|
+
Pu = "Pu"
|
|
2568
|
+
Am = "Am"
|
|
2569
|
+
Cm = "Cm"
|
|
2570
|
+
Bk = "Bk"
|
|
2571
|
+
Cf = "Cf"
|
|
2572
|
+
Es = "Es"
|
|
2573
|
+
Fm = "Fm"
|
|
2574
|
+
Md = "Md"
|
|
2575
|
+
No = "No"
|
|
2576
|
+
Lr = "Lr"
|
|
2577
|
+
Rf = "Rf"
|
|
2578
|
+
Db = "Db"
|
|
2579
|
+
Sg = "Sg"
|
|
2580
|
+
Bh = "Bh"
|
|
2581
|
+
Hs = "Hs"
|
|
2582
|
+
Mt = "Mt"
|
|
2583
|
+
Ds = "Ds"
|
|
2584
|
+
Rg = "Rg"
|
|
2585
|
+
Cn = "Cn"
|
|
2586
|
+
Nh = "Nh"
|
|
2587
|
+
Fl = "Fl"
|
|
2588
|
+
Mc = "Mc"
|
|
2589
|
+
Lv = "Lv"
|
|
2590
|
+
Ts = "Ts"
|
|
2591
|
+
Og = "Og"
|
|
2592
|
+
|
|
2593
|
+
|
|
2594
|
+
class Value45(Enum):
|
|
2595
|
+
X = "X"
|
|
2596
|
+
Vac = "Vac"
|
|
2597
|
+
|
|
2598
|
+
|
|
2599
|
+
class AtomicElementSchema21(BaseModel):
|
|
2600
|
+
value: Union[Value44, Value45]
|
|
2601
|
+
"""
|
|
2602
|
+
All elements, including extra elements
|
|
2603
|
+
"""
|
|
2604
|
+
id: int
|
|
2605
|
+
"""
|
|
2606
|
+
integer id of this entry
|
|
2607
|
+
"""
|
|
2608
|
+
|
|
2609
|
+
|
|
2610
|
+
class BasisSchema19(BaseModel):
|
|
2611
|
+
elements: List[AtomicElementSchema21] = Field(..., title="atomic elements schema")
|
|
2612
|
+
"""
|
|
2613
|
+
atomic elements schema
|
|
2614
|
+
"""
|
|
2615
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
2616
|
+
"""
|
|
2617
|
+
atomic coordinates schema
|
|
2618
|
+
"""
|
|
2619
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
2620
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
2621
|
+
"""
|
|
2622
|
+
atomic labels schema
|
|
2623
|
+
"""
|
|
2624
|
+
|
|
2625
|
+
|
|
2626
|
+
class LatticeVectorsSchema18(BaseModel):
|
|
2627
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
2628
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
2629
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
2630
|
+
alat: Optional[float] = 1
|
|
2631
|
+
"""
|
|
2632
|
+
lattice parameter for fractional coordinates
|
|
2633
|
+
"""
|
|
2634
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
2635
|
+
|
|
2636
|
+
|
|
2637
|
+
class LatticeUnitsSchema18(BaseModel):
|
|
2638
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
2639
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
2640
|
+
|
|
2641
|
+
|
|
2642
|
+
class LatticeSchema18(BaseModel):
|
|
2643
|
+
a: float
|
|
2644
|
+
"""
|
|
2645
|
+
length of the first lattice vector
|
|
2646
|
+
"""
|
|
2647
|
+
b: float
|
|
2648
|
+
"""
|
|
2649
|
+
length of the second lattice vector
|
|
2650
|
+
"""
|
|
2651
|
+
c: float
|
|
2652
|
+
"""
|
|
2653
|
+
length of the third lattice vector
|
|
2654
|
+
"""
|
|
2655
|
+
alpha: float
|
|
2656
|
+
"""
|
|
2657
|
+
angle between first and second lattice vector
|
|
2658
|
+
"""
|
|
2659
|
+
beta: float
|
|
2660
|
+
"""
|
|
2661
|
+
angle between second and third lattice vector
|
|
2662
|
+
"""
|
|
2663
|
+
gamma: float
|
|
2664
|
+
"""
|
|
2665
|
+
angle between first and third lattice vector
|
|
2666
|
+
"""
|
|
2667
|
+
vectors: Optional[LatticeVectorsSchema18] = Field(None, title="lattice vectors schema")
|
|
2668
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
2669
|
+
units: Optional[LatticeUnitsSchema18] = Field(
|
|
2670
|
+
default_factory=lambda: LatticeUnitsSchema18.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
2671
|
+
title="Lattice units schema",
|
|
2672
|
+
)
|
|
2673
|
+
|
|
2674
|
+
|
|
2675
|
+
class Name151(Enum):
|
|
2676
|
+
volume = "volume"
|
|
2677
|
+
|
|
2678
|
+
|
|
2679
|
+
class Units63(Enum):
|
|
2680
|
+
angstrom_3 = "angstrom^3"
|
|
2681
|
+
|
|
2682
|
+
|
|
2683
|
+
class VolumeSchema18(BaseModel):
|
|
2684
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
2685
|
+
units: Optional[Units63] = None
|
|
2686
|
+
value: float
|
|
2687
|
+
|
|
2688
|
+
|
|
2689
|
+
class Name152(Enum):
|
|
2690
|
+
density = "density"
|
|
2691
|
+
|
|
2692
|
+
|
|
2693
|
+
class Units64(Enum):
|
|
2694
|
+
g_cm_3 = "g/cm^3"
|
|
2695
|
+
|
|
2696
|
+
|
|
2697
|
+
class DensitySchema18(BaseModel):
|
|
2698
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
2699
|
+
units: Optional[Units64] = None
|
|
2700
|
+
value: float
|
|
2701
|
+
|
|
2702
|
+
|
|
2703
|
+
class Units65(Enum):
|
|
2704
|
+
angstrom = "angstrom"
|
|
2705
|
+
|
|
2706
|
+
|
|
2707
|
+
class ScalarSchema19(BaseModel):
|
|
2708
|
+
units: Optional[Units65] = None
|
|
2709
|
+
value: float
|
|
2710
|
+
|
|
2711
|
+
|
|
2712
|
+
class Name153(Enum):
|
|
2713
|
+
symmetry = "symmetry"
|
|
2714
|
+
|
|
2715
|
+
|
|
2716
|
+
class SymmetrySchema18(BaseModel):
|
|
2717
|
+
pointGroupSymbol: Optional[str] = None
|
|
2718
|
+
"""
|
|
2719
|
+
point group symbol in Schoenflies notation
|
|
2720
|
+
"""
|
|
2721
|
+
spaceGroupSymbol: Optional[str] = None
|
|
2722
|
+
"""
|
|
2723
|
+
space group symbol in Hermann–Mauguin notation
|
|
2724
|
+
"""
|
|
2725
|
+
tolerance: Optional[ScalarSchema19] = Field(None, title="scalar schema")
|
|
2726
|
+
"""
|
|
2727
|
+
tolerance used for symmetry calculation
|
|
2728
|
+
"""
|
|
2729
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
2730
|
+
|
|
2731
|
+
|
|
2732
|
+
class Name154(Enum):
|
|
2733
|
+
elemental_ratio = "elemental_ratio"
|
|
2734
|
+
|
|
2735
|
+
|
|
2736
|
+
class ElementalRatio18(BaseModel):
|
|
2737
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
2738
|
+
value: confloat(ge=0.0, le=1.0)
|
|
2739
|
+
element: Optional[str] = None
|
|
2740
|
+
"""
|
|
2741
|
+
the element this ratio is for
|
|
2742
|
+
"""
|
|
2743
|
+
|
|
2744
|
+
|
|
2745
|
+
class Name155(Enum):
|
|
2746
|
+
p_norm = "p-norm"
|
|
2747
|
+
|
|
2748
|
+
|
|
2749
|
+
class PNorm18(BaseModel):
|
|
2750
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
2751
|
+
degree: Optional[int] = None
|
|
2752
|
+
"""
|
|
2753
|
+
degree of the dimensionality of the norm
|
|
2754
|
+
"""
|
|
2755
|
+
value: float
|
|
2756
|
+
|
|
2757
|
+
|
|
2758
|
+
class Name156(Enum):
|
|
2759
|
+
inchi = "inchi"
|
|
2760
|
+
|
|
2761
|
+
|
|
2762
|
+
class InChIRepresentationSchema18(BaseModel):
|
|
2763
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
2764
|
+
value: str
|
|
2765
|
+
|
|
2766
|
+
|
|
2767
|
+
class Name157(Enum):
|
|
2768
|
+
inchi_key = "inchi_key"
|
|
2769
|
+
|
|
2770
|
+
|
|
2771
|
+
class InChIKeyRepresentationSchema18(BaseModel):
|
|
2772
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
2773
|
+
value: str
|
|
2774
|
+
|
|
2775
|
+
|
|
2776
|
+
class DerivedPropertiesSchema18(
|
|
2777
|
+
RootModel[
|
|
2778
|
+
Union[
|
|
2779
|
+
VolumeSchema18,
|
|
2780
|
+
DensitySchema18,
|
|
2781
|
+
SymmetrySchema18,
|
|
2782
|
+
ElementalRatio18,
|
|
2783
|
+
PNorm18,
|
|
2784
|
+
InChIRepresentationSchema18,
|
|
2785
|
+
InChIKeyRepresentationSchema18,
|
|
2786
|
+
]
|
|
2787
|
+
]
|
|
2788
|
+
):
|
|
2789
|
+
root: Union[
|
|
2790
|
+
VolumeSchema18,
|
|
2791
|
+
DensitySchema18,
|
|
2792
|
+
SymmetrySchema18,
|
|
2793
|
+
ElementalRatio18,
|
|
2794
|
+
PNorm18,
|
|
2795
|
+
InChIRepresentationSchema18,
|
|
2796
|
+
InChIKeyRepresentationSchema18,
|
|
2797
|
+
] = Field(..., discriminator="name")
|
|
2798
|
+
|
|
2799
|
+
|
|
2800
|
+
class Name158(Enum):
|
|
2801
|
+
default = "default"
|
|
2802
|
+
atomsTooClose = "atomsTooClose"
|
|
2803
|
+
atomsOverlap = "atomsOverlap"
|
|
2804
|
+
|
|
2805
|
+
|
|
2806
|
+
class MaterialConsistencyCheckSchema18(BaseModel):
|
|
2807
|
+
name: Name158
|
|
2808
|
+
"""
|
|
2809
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
2810
|
+
"""
|
|
2811
|
+
key: str
|
|
2812
|
+
"""
|
|
2813
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
2814
|
+
"""
|
|
2815
|
+
severity: Severity
|
|
2816
|
+
"""
|
|
2817
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
2818
|
+
"""
|
|
2819
|
+
message: str
|
|
2820
|
+
"""
|
|
2821
|
+
Message generated by the consistency check describing the problem.
|
|
2822
|
+
"""
|
|
2823
|
+
|
|
2824
|
+
|
|
2825
|
+
class CrystalSchema18(BaseModel):
|
|
2826
|
+
formula: Optional[str] = None
|
|
2827
|
+
"""
|
|
2828
|
+
reduced chemical formula
|
|
2829
|
+
"""
|
|
2830
|
+
unitCellFormula: Optional[str] = None
|
|
2831
|
+
"""
|
|
2832
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
2833
|
+
"""
|
|
2834
|
+
basis: BasisSchema19 = Field(..., title="basis schema")
|
|
2835
|
+
lattice: LatticeSchema18 = Field(..., title="lattice schema")
|
|
2836
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema18]] = Field(None, title="derived properties schema")
|
|
2837
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
2838
|
+
"""
|
|
2839
|
+
information about a database source
|
|
2840
|
+
"""
|
|
2841
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
2842
|
+
"""
|
|
2843
|
+
file source with the information inside
|
|
2844
|
+
"""
|
|
2845
|
+
scaledHash: Optional[str] = None
|
|
2846
|
+
"""
|
|
2847
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
2848
|
+
"""
|
|
2849
|
+
icsdId: Optional[int] = None
|
|
2850
|
+
"""
|
|
2851
|
+
Corresponding ICSD id of the material
|
|
2852
|
+
"""
|
|
2853
|
+
isNonPeriodic: Optional[bool] = None
|
|
2854
|
+
"""
|
|
2855
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
2856
|
+
"""
|
|
2857
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema18]] = None
|
|
2858
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
2859
|
+
"""
|
|
2860
|
+
entity identity
|
|
2861
|
+
"""
|
|
2862
|
+
slug: Optional[str] = None
|
|
2863
|
+
"""
|
|
2864
|
+
entity slug
|
|
2865
|
+
"""
|
|
2866
|
+
systemName: Optional[str] = None
|
|
2867
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
2868
|
+
"""
|
|
2869
|
+
entity's schema version. Used to distinct between different schemas.
|
|
2870
|
+
"""
|
|
2871
|
+
name: Optional[str] = None
|
|
2872
|
+
"""
|
|
2873
|
+
entity name
|
|
2874
|
+
"""
|
|
2875
|
+
isDefault: Optional[bool] = False
|
|
2876
|
+
"""
|
|
2877
|
+
Identifies that entity is defaultable
|
|
2878
|
+
"""
|
|
2879
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
2880
|
+
|
|
2881
|
+
|
|
2882
|
+
class VacuumConfigurationSchema7(BaseModel):
|
|
2883
|
+
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
2884
|
+
"""
|
|
2885
|
+
Enum for axis types
|
|
2886
|
+
"""
|
|
2887
|
+
size: Optional[confloat(ge=0.0)] = 10
|
|
2888
|
+
"""
|
|
2889
|
+
Size of the vacuum slab in angstroms
|
|
2890
|
+
"""
|
|
2891
|
+
crystal: CrystalSchema18 = Field(..., title="Crystal Schema")
|
|
2892
|
+
"""
|
|
2893
|
+
A crystal structure, referencing the base material schema
|
|
2894
|
+
"""
|
|
2895
|
+
|
|
2896
|
+
|
|
2897
|
+
class TerraceDefectConfigurationSchema(BaseModel):
|
|
2898
|
+
stack_components: List[Union[SlabConfigurationSchema, MergeSchema, VacuumConfigurationSchema7]] = Field(
|
|
2899
|
+
..., max_length=3, min_length=3
|
|
2900
|
+
)
|
|
2901
|
+
cut_direction: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
|
|
2902
|
+
"""
|
|
2903
|
+
Miller indices [h, k, l] defining crystallographic planes
|
|
2904
|
+
"""
|
|
2905
|
+
direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
|
|
2906
|
+
"""
|
|
2907
|
+
Enum for axis types
|
|
2908
|
+
"""
|
|
2909
|
+
gaps: Optional[List[ObjectWithId]] = None
|
|
2910
|
+
"""
|
|
2911
|
+
Gap distances between stack components as an array of objects with id and value
|
|
2912
|
+
"""
|