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
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# generated by datamodel-codegen:
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# filename: materials_category/pristine_structures/two_dimensional/nanotape.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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Zr = "Zr"
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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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In = "In"
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Sn = "Sn"
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Sb = "Sb"
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Te = "Te"
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class TerminationSchema(BaseModel):
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chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
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..., title="Chemical Elements"
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)
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"""
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Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
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"""
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space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
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"""
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Space group symmetry designation for the termination
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class TerminationSchema25(BaseModel):
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chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
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..., title="Chemical Elements"
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"""
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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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class Value(Enum):
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Li = "Li"
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C = "C"
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Gd = "Gd"
|
|
225
|
+
Tb = "Tb"
|
|
226
|
+
Dy = "Dy"
|
|
227
|
+
Ho = "Ho"
|
|
228
|
+
Er = "Er"
|
|
229
|
+
Tm = "Tm"
|
|
230
|
+
Yb = "Yb"
|
|
231
|
+
Lu = "Lu"
|
|
232
|
+
Hf = "Hf"
|
|
233
|
+
Ta = "Ta"
|
|
234
|
+
W = "W"
|
|
235
|
+
Re = "Re"
|
|
236
|
+
Os = "Os"
|
|
237
|
+
Ir = "Ir"
|
|
238
|
+
Pt = "Pt"
|
|
239
|
+
Au = "Au"
|
|
240
|
+
Hg = "Hg"
|
|
241
|
+
Tl = "Tl"
|
|
242
|
+
Pb = "Pb"
|
|
243
|
+
Bi = "Bi"
|
|
244
|
+
Po = "Po"
|
|
245
|
+
At = "At"
|
|
246
|
+
Rn = "Rn"
|
|
247
|
+
Fr = "Fr"
|
|
248
|
+
Ra = "Ra"
|
|
249
|
+
Ac = "Ac"
|
|
250
|
+
Th = "Th"
|
|
251
|
+
Pa = "Pa"
|
|
252
|
+
U = "U"
|
|
253
|
+
Np = "Np"
|
|
254
|
+
Pu = "Pu"
|
|
255
|
+
Am = "Am"
|
|
256
|
+
Cm = "Cm"
|
|
257
|
+
Bk = "Bk"
|
|
258
|
+
Cf = "Cf"
|
|
259
|
+
Es = "Es"
|
|
260
|
+
Fm = "Fm"
|
|
261
|
+
Md = "Md"
|
|
262
|
+
No = "No"
|
|
263
|
+
Lr = "Lr"
|
|
264
|
+
Rf = "Rf"
|
|
265
|
+
Db = "Db"
|
|
266
|
+
Sg = "Sg"
|
|
267
|
+
Bh = "Bh"
|
|
268
|
+
Hs = "Hs"
|
|
269
|
+
Mt = "Mt"
|
|
270
|
+
Ds = "Ds"
|
|
271
|
+
Rg = "Rg"
|
|
272
|
+
Cn = "Cn"
|
|
273
|
+
Nh = "Nh"
|
|
274
|
+
Fl = "Fl"
|
|
275
|
+
Mc = "Mc"
|
|
276
|
+
Lv = "Lv"
|
|
277
|
+
Ts = "Ts"
|
|
278
|
+
Og = "Og"
|
|
279
|
+
|
|
280
|
+
|
|
281
|
+
class Value135(Enum):
|
|
282
|
+
X = "X"
|
|
283
|
+
Vac = "Vac"
|
|
284
|
+
|
|
285
|
+
|
|
286
|
+
class AtomicElementSchema(BaseModel):
|
|
287
|
+
value: Union[Value, Value135]
|
|
288
|
+
"""
|
|
289
|
+
All elements, including extra elements
|
|
290
|
+
"""
|
|
291
|
+
id: int
|
|
292
|
+
"""
|
|
293
|
+
integer id of this entry
|
|
294
|
+
"""
|
|
295
|
+
|
|
296
|
+
|
|
297
|
+
class AtomicCoordinateSchema(BaseModel):
|
|
298
|
+
value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
299
|
+
"""
|
|
300
|
+
value of this entry
|
|
301
|
+
"""
|
|
302
|
+
id: int
|
|
303
|
+
"""
|
|
304
|
+
integer id of this entry
|
|
305
|
+
"""
|
|
306
|
+
|
|
307
|
+
|
|
308
|
+
class BasisUnitsEnum(Enum):
|
|
309
|
+
crystal = "crystal"
|
|
310
|
+
cartesian = "cartesian"
|
|
311
|
+
|
|
312
|
+
|
|
313
|
+
class AtomicLabelSchema(BaseModel):
|
|
314
|
+
value: Union[Union[int, str, float], conint(ge=1, le=9)]
|
|
315
|
+
"""
|
|
316
|
+
value of this entry
|
|
317
|
+
"""
|
|
318
|
+
id: int
|
|
319
|
+
"""
|
|
320
|
+
integer id of this entry
|
|
321
|
+
"""
|
|
322
|
+
|
|
323
|
+
|
|
324
|
+
class BasisSchema(BaseModel):
|
|
325
|
+
elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
|
|
326
|
+
"""
|
|
327
|
+
atomic elements schema
|
|
328
|
+
"""
|
|
329
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
330
|
+
"""
|
|
331
|
+
atomic coordinates schema
|
|
332
|
+
"""
|
|
333
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
334
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
335
|
+
"""
|
|
336
|
+
atomic labels schema
|
|
337
|
+
"""
|
|
338
|
+
|
|
339
|
+
|
|
340
|
+
class LatticeVectorsUnitsEnum(Enum):
|
|
341
|
+
angstrom = "angstrom"
|
|
342
|
+
bohr = "bohr"
|
|
343
|
+
|
|
344
|
+
|
|
345
|
+
class LatticeVectorsSchema(BaseModel):
|
|
346
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
347
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
348
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
349
|
+
alat: Optional[float] = 1
|
|
350
|
+
"""
|
|
351
|
+
lattice parameter for fractional coordinates
|
|
352
|
+
"""
|
|
353
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
354
|
+
|
|
355
|
+
|
|
356
|
+
class LatticeTypeEnum(Enum):
|
|
357
|
+
CUB = "CUB"
|
|
358
|
+
BCC = "BCC"
|
|
359
|
+
FCC = "FCC"
|
|
360
|
+
TET = "TET"
|
|
361
|
+
MCL = "MCL"
|
|
362
|
+
ORC = "ORC"
|
|
363
|
+
ORCC = "ORCC"
|
|
364
|
+
ORCF = "ORCF"
|
|
365
|
+
ORCI = "ORCI"
|
|
366
|
+
HEX = "HEX"
|
|
367
|
+
BCT = "BCT"
|
|
368
|
+
TRI = "TRI"
|
|
369
|
+
MCLC = "MCLC"
|
|
370
|
+
RHL = "RHL"
|
|
371
|
+
|
|
372
|
+
|
|
373
|
+
class LatticeUnitsLengthEnum(Enum):
|
|
374
|
+
angstrom = "angstrom"
|
|
375
|
+
bohr = "bohr"
|
|
376
|
+
|
|
377
|
+
|
|
378
|
+
class LatticeUnitsAngleEnum(Enum):
|
|
379
|
+
degree = "degree"
|
|
380
|
+
radian = "radian"
|
|
381
|
+
|
|
382
|
+
|
|
383
|
+
class LatticeUnitsSchema(BaseModel):
|
|
384
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
385
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
386
|
+
|
|
387
|
+
|
|
388
|
+
class LatticeSchema(BaseModel):
|
|
389
|
+
a: float
|
|
390
|
+
"""
|
|
391
|
+
length of the first lattice vector
|
|
392
|
+
"""
|
|
393
|
+
b: float
|
|
394
|
+
"""
|
|
395
|
+
length of the second lattice vector
|
|
396
|
+
"""
|
|
397
|
+
c: float
|
|
398
|
+
"""
|
|
399
|
+
length of the third lattice vector
|
|
400
|
+
"""
|
|
401
|
+
alpha: float
|
|
402
|
+
"""
|
|
403
|
+
angle between first and second lattice vector
|
|
404
|
+
"""
|
|
405
|
+
beta: float
|
|
406
|
+
"""
|
|
407
|
+
angle between second and third lattice vector
|
|
408
|
+
"""
|
|
409
|
+
gamma: float
|
|
410
|
+
"""
|
|
411
|
+
angle between first and third lattice vector
|
|
412
|
+
"""
|
|
413
|
+
vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
|
|
414
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
415
|
+
units: Optional[LatticeUnitsSchema] = Field(
|
|
416
|
+
default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
417
|
+
title="Lattice units schema",
|
|
418
|
+
)
|
|
419
|
+
|
|
420
|
+
|
|
421
|
+
class Name(Enum):
|
|
422
|
+
volume = "volume"
|
|
423
|
+
|
|
424
|
+
|
|
425
|
+
class Units(Enum):
|
|
426
|
+
angstrom_3 = "angstrom^3"
|
|
427
|
+
|
|
428
|
+
|
|
429
|
+
class VolumeSchema(BaseModel):
|
|
430
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
431
|
+
units: Optional[Units] = None
|
|
432
|
+
value: float
|
|
433
|
+
|
|
434
|
+
|
|
435
|
+
class Name545(Enum):
|
|
436
|
+
density = "density"
|
|
437
|
+
|
|
438
|
+
|
|
439
|
+
class Units222(Enum):
|
|
440
|
+
g_cm_3 = "g/cm^3"
|
|
441
|
+
|
|
442
|
+
|
|
443
|
+
class DensitySchema(BaseModel):
|
|
444
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
445
|
+
units: Optional[Units222] = None
|
|
446
|
+
value: float
|
|
447
|
+
|
|
448
|
+
|
|
449
|
+
class Units223(Enum):
|
|
450
|
+
angstrom = "angstrom"
|
|
451
|
+
|
|
452
|
+
|
|
453
|
+
class ScalarSchema(BaseModel):
|
|
454
|
+
units: Optional[Units223] = None
|
|
455
|
+
value: float
|
|
456
|
+
|
|
457
|
+
|
|
458
|
+
class Name546(Enum):
|
|
459
|
+
symmetry = "symmetry"
|
|
460
|
+
|
|
461
|
+
|
|
462
|
+
class SymmetrySchema(BaseModel):
|
|
463
|
+
pointGroupSymbol: Optional[str] = None
|
|
464
|
+
"""
|
|
465
|
+
point group symbol in Schoenflies notation
|
|
466
|
+
"""
|
|
467
|
+
spaceGroupSymbol: Optional[str] = None
|
|
468
|
+
"""
|
|
469
|
+
space group symbol in Hermann–Mauguin notation
|
|
470
|
+
"""
|
|
471
|
+
tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
|
|
472
|
+
"""
|
|
473
|
+
tolerance used for symmetry calculation
|
|
474
|
+
"""
|
|
475
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
476
|
+
|
|
477
|
+
|
|
478
|
+
class Name547(Enum):
|
|
479
|
+
elemental_ratio = "elemental_ratio"
|
|
480
|
+
|
|
481
|
+
|
|
482
|
+
class ElementalRatio(BaseModel):
|
|
483
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
484
|
+
value: confloat(ge=0.0, le=1.0)
|
|
485
|
+
element: Optional[str] = None
|
|
486
|
+
"""
|
|
487
|
+
the element this ratio is for
|
|
488
|
+
"""
|
|
489
|
+
|
|
490
|
+
|
|
491
|
+
class Name548(Enum):
|
|
492
|
+
p_norm = "p-norm"
|
|
493
|
+
|
|
494
|
+
|
|
495
|
+
class PNorm(BaseModel):
|
|
496
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
497
|
+
degree: Optional[int] = None
|
|
498
|
+
"""
|
|
499
|
+
degree of the dimensionality of the norm
|
|
500
|
+
"""
|
|
501
|
+
value: float
|
|
502
|
+
|
|
503
|
+
|
|
504
|
+
class Name549(Enum):
|
|
505
|
+
inchi = "inchi"
|
|
506
|
+
|
|
507
|
+
|
|
508
|
+
class InChIRepresentationSchema(BaseModel):
|
|
509
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
510
|
+
value: str
|
|
511
|
+
|
|
512
|
+
|
|
513
|
+
class Name550(Enum):
|
|
514
|
+
inchi_key = "inchi_key"
|
|
515
|
+
|
|
516
|
+
|
|
517
|
+
class InChIKeyRepresentationSchema(BaseModel):
|
|
518
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
519
|
+
value: str
|
|
520
|
+
|
|
521
|
+
|
|
522
|
+
class DerivedPropertiesSchema(
|
|
523
|
+
RootModel[
|
|
524
|
+
Union[
|
|
525
|
+
VolumeSchema,
|
|
526
|
+
DensitySchema,
|
|
527
|
+
SymmetrySchema,
|
|
528
|
+
ElementalRatio,
|
|
529
|
+
PNorm,
|
|
530
|
+
InChIRepresentationSchema,
|
|
531
|
+
InChIKeyRepresentationSchema,
|
|
532
|
+
]
|
|
533
|
+
]
|
|
534
|
+
):
|
|
535
|
+
root: Union[
|
|
536
|
+
VolumeSchema,
|
|
537
|
+
DensitySchema,
|
|
538
|
+
SymmetrySchema,
|
|
539
|
+
ElementalRatio,
|
|
540
|
+
PNorm,
|
|
541
|
+
InChIRepresentationSchema,
|
|
542
|
+
InChIKeyRepresentationSchema,
|
|
543
|
+
] = Field(..., discriminator="name")
|
|
544
|
+
|
|
545
|
+
|
|
546
|
+
class DatabaseSourceSchema(BaseModel):
|
|
547
|
+
id: Union[str, float]
|
|
548
|
+
"""
|
|
549
|
+
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
|
|
550
|
+
"""
|
|
551
|
+
source: str
|
|
552
|
+
"""
|
|
553
|
+
Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
|
|
554
|
+
"""
|
|
555
|
+
origin: bool
|
|
556
|
+
"""
|
|
557
|
+
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).
|
|
558
|
+
"""
|
|
559
|
+
data: Optional[Dict[str, Any]] = None
|
|
560
|
+
"""
|
|
561
|
+
Original response from external source.
|
|
562
|
+
"""
|
|
563
|
+
doi: Optional[str] = None
|
|
564
|
+
"""
|
|
565
|
+
Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
|
|
566
|
+
"""
|
|
567
|
+
url: Optional[str] = None
|
|
568
|
+
"""
|
|
569
|
+
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
|
|
570
|
+
"""
|
|
571
|
+
|
|
572
|
+
|
|
573
|
+
class FileSourceSchema(BaseModel):
|
|
574
|
+
extension: Optional[str] = None
|
|
575
|
+
"""
|
|
576
|
+
file extension
|
|
577
|
+
"""
|
|
578
|
+
filename: str
|
|
579
|
+
"""
|
|
580
|
+
file name without extension
|
|
581
|
+
"""
|
|
582
|
+
text: str
|
|
583
|
+
"""
|
|
584
|
+
file content as raw text
|
|
585
|
+
"""
|
|
586
|
+
hash: str
|
|
587
|
+
"""
|
|
588
|
+
MD5 hash based on file content
|
|
589
|
+
"""
|
|
590
|
+
|
|
591
|
+
|
|
592
|
+
class Name551(Enum):
|
|
593
|
+
default = "default"
|
|
594
|
+
atomsTooClose = "atomsTooClose"
|
|
595
|
+
atomsOverlap = "atomsOverlap"
|
|
596
|
+
|
|
597
|
+
|
|
598
|
+
class Severity(Enum):
|
|
599
|
+
info = "info"
|
|
600
|
+
warning = "warning"
|
|
601
|
+
error = "error"
|
|
602
|
+
|
|
603
|
+
|
|
604
|
+
class MaterialConsistencyCheckSchema(BaseModel):
|
|
605
|
+
name: Name551
|
|
606
|
+
"""
|
|
607
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
608
|
+
"""
|
|
609
|
+
key: str
|
|
610
|
+
"""
|
|
611
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
612
|
+
"""
|
|
613
|
+
severity: Severity
|
|
614
|
+
"""
|
|
615
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
616
|
+
"""
|
|
617
|
+
message: str
|
|
618
|
+
"""
|
|
619
|
+
Message generated by the consistency check describing the problem.
|
|
620
|
+
"""
|
|
621
|
+
|
|
622
|
+
|
|
623
|
+
class CrystalSchema(BaseModel):
|
|
624
|
+
formula: Optional[str] = None
|
|
625
|
+
"""
|
|
626
|
+
reduced chemical formula
|
|
627
|
+
"""
|
|
628
|
+
unitCellFormula: Optional[str] = None
|
|
629
|
+
"""
|
|
630
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
631
|
+
"""
|
|
632
|
+
basis: BasisSchema = Field(..., title="basis schema")
|
|
633
|
+
lattice: LatticeSchema = Field(..., title="lattice schema")
|
|
634
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
|
|
635
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
636
|
+
"""
|
|
637
|
+
information about a database source
|
|
638
|
+
"""
|
|
639
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
640
|
+
"""
|
|
641
|
+
file source with the information inside
|
|
642
|
+
"""
|
|
643
|
+
scaledHash: Optional[str] = None
|
|
644
|
+
"""
|
|
645
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
646
|
+
"""
|
|
647
|
+
icsdId: Optional[int] = None
|
|
648
|
+
"""
|
|
649
|
+
Corresponding ICSD id of the material
|
|
650
|
+
"""
|
|
651
|
+
isNonPeriodic: Optional[bool] = None
|
|
652
|
+
"""
|
|
653
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
654
|
+
"""
|
|
655
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
|
|
656
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
657
|
+
"""
|
|
658
|
+
entity identity
|
|
659
|
+
"""
|
|
660
|
+
slug: Optional[str] = None
|
|
661
|
+
"""
|
|
662
|
+
entity slug
|
|
663
|
+
"""
|
|
664
|
+
systemName: Optional[str] = None
|
|
665
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
666
|
+
"""
|
|
667
|
+
entity's schema version. Used to distinct between different schemas.
|
|
668
|
+
"""
|
|
669
|
+
name: Optional[str] = None
|
|
670
|
+
"""
|
|
671
|
+
entity name
|
|
672
|
+
"""
|
|
673
|
+
isDefault: Optional[bool] = False
|
|
674
|
+
"""
|
|
675
|
+
Identifies that entity is defaultable
|
|
676
|
+
"""
|
|
677
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
678
|
+
|
|
679
|
+
|
|
680
|
+
class CrystalLatticeLinesUniqueRepeatedSchema(BaseModel):
|
|
681
|
+
termination_top: TerminationSchema = Field(..., title="Termination Schema")
|
|
682
|
+
"""
|
|
683
|
+
Defines a specific termination of a slab
|
|
684
|
+
"""
|
|
685
|
+
termination_bottom: Optional[TerminationSchema25] = Field(None, title="Termination Schema")
|
|
686
|
+
"""
|
|
687
|
+
Defines a specific termination of a slab
|
|
688
|
+
"""
|
|
689
|
+
number_of_repetitions_width: Optional[conint(ge=1)] = 1
|
|
690
|
+
"""
|
|
691
|
+
Number of repetitions in width direction
|
|
692
|
+
"""
|
|
693
|
+
number_of_repetitions_length: Optional[conint(ge=1)] = 1
|
|
694
|
+
"""
|
|
695
|
+
Number of repetitions in length direction
|
|
696
|
+
"""
|
|
697
|
+
miller_indices_2d: List[int] = Field(..., max_length=2, min_length=2, title="2D Miller Indices Schema")
|
|
698
|
+
"""
|
|
699
|
+
The (u,v) Miller indices for the line direction
|
|
700
|
+
"""
|
|
701
|
+
crystal: CrystalSchema = Field(..., title="Crystal Schema")
|
|
702
|
+
"""
|
|
703
|
+
A crystal structure, referencing the base material schema
|
|
704
|
+
"""
|
|
705
|
+
use_conventional_cell: Optional[bool] = True
|
|
706
|
+
"""
|
|
707
|
+
Use the conventional cell for the crystal structure
|
|
708
|
+
"""
|
|
709
|
+
|
|
710
|
+
|
|
711
|
+
class AxisEnum(Enum):
|
|
712
|
+
x = "x"
|
|
713
|
+
y = "y"
|
|
714
|
+
z = "z"
|
|
715
|
+
|
|
716
|
+
|
|
717
|
+
class Value136(Enum):
|
|
718
|
+
H = "H"
|
|
719
|
+
He = "He"
|
|
720
|
+
Li = "Li"
|
|
721
|
+
Be = "Be"
|
|
722
|
+
B = "B"
|
|
723
|
+
C = "C"
|
|
724
|
+
N = "N"
|
|
725
|
+
O = "O"
|
|
726
|
+
F = "F"
|
|
727
|
+
Ne = "Ne"
|
|
728
|
+
Na = "Na"
|
|
729
|
+
Mg = "Mg"
|
|
730
|
+
Al = "Al"
|
|
731
|
+
Si = "Si"
|
|
732
|
+
P = "P"
|
|
733
|
+
S = "S"
|
|
734
|
+
Cl = "Cl"
|
|
735
|
+
Ar = "Ar"
|
|
736
|
+
K = "K"
|
|
737
|
+
Ca = "Ca"
|
|
738
|
+
Sc = "Sc"
|
|
739
|
+
Ti = "Ti"
|
|
740
|
+
V = "V"
|
|
741
|
+
Cr = "Cr"
|
|
742
|
+
Mn = "Mn"
|
|
743
|
+
Fe = "Fe"
|
|
744
|
+
Co = "Co"
|
|
745
|
+
Ni = "Ni"
|
|
746
|
+
Cu = "Cu"
|
|
747
|
+
Zn = "Zn"
|
|
748
|
+
Ga = "Ga"
|
|
749
|
+
Ge = "Ge"
|
|
750
|
+
As = "As"
|
|
751
|
+
Se = "Se"
|
|
752
|
+
Br = "Br"
|
|
753
|
+
Kr = "Kr"
|
|
754
|
+
Rb = "Rb"
|
|
755
|
+
Sr = "Sr"
|
|
756
|
+
Y = "Y"
|
|
757
|
+
Zr = "Zr"
|
|
758
|
+
Nb = "Nb"
|
|
759
|
+
Mo = "Mo"
|
|
760
|
+
Tc = "Tc"
|
|
761
|
+
Ru = "Ru"
|
|
762
|
+
Rh = "Rh"
|
|
763
|
+
Pd = "Pd"
|
|
764
|
+
Ag = "Ag"
|
|
765
|
+
Cd = "Cd"
|
|
766
|
+
In = "In"
|
|
767
|
+
Sn = "Sn"
|
|
768
|
+
Sb = "Sb"
|
|
769
|
+
Te = "Te"
|
|
770
|
+
I = "I"
|
|
771
|
+
Xe = "Xe"
|
|
772
|
+
Cs = "Cs"
|
|
773
|
+
Ba = "Ba"
|
|
774
|
+
La = "La"
|
|
775
|
+
Ce = "Ce"
|
|
776
|
+
Pr = "Pr"
|
|
777
|
+
Nd = "Nd"
|
|
778
|
+
Pm = "Pm"
|
|
779
|
+
Sm = "Sm"
|
|
780
|
+
Eu = "Eu"
|
|
781
|
+
Gd = "Gd"
|
|
782
|
+
Tb = "Tb"
|
|
783
|
+
Dy = "Dy"
|
|
784
|
+
Ho = "Ho"
|
|
785
|
+
Er = "Er"
|
|
786
|
+
Tm = "Tm"
|
|
787
|
+
Yb = "Yb"
|
|
788
|
+
Lu = "Lu"
|
|
789
|
+
Hf = "Hf"
|
|
790
|
+
Ta = "Ta"
|
|
791
|
+
W = "W"
|
|
792
|
+
Re = "Re"
|
|
793
|
+
Os = "Os"
|
|
794
|
+
Ir = "Ir"
|
|
795
|
+
Pt = "Pt"
|
|
796
|
+
Au = "Au"
|
|
797
|
+
Hg = "Hg"
|
|
798
|
+
Tl = "Tl"
|
|
799
|
+
Pb = "Pb"
|
|
800
|
+
Bi = "Bi"
|
|
801
|
+
Po = "Po"
|
|
802
|
+
At = "At"
|
|
803
|
+
Rn = "Rn"
|
|
804
|
+
Fr = "Fr"
|
|
805
|
+
Ra = "Ra"
|
|
806
|
+
Ac = "Ac"
|
|
807
|
+
Th = "Th"
|
|
808
|
+
Pa = "Pa"
|
|
809
|
+
U = "U"
|
|
810
|
+
Np = "Np"
|
|
811
|
+
Pu = "Pu"
|
|
812
|
+
Am = "Am"
|
|
813
|
+
Cm = "Cm"
|
|
814
|
+
Bk = "Bk"
|
|
815
|
+
Cf = "Cf"
|
|
816
|
+
Es = "Es"
|
|
817
|
+
Fm = "Fm"
|
|
818
|
+
Md = "Md"
|
|
819
|
+
No = "No"
|
|
820
|
+
Lr = "Lr"
|
|
821
|
+
Rf = "Rf"
|
|
822
|
+
Db = "Db"
|
|
823
|
+
Sg = "Sg"
|
|
824
|
+
Bh = "Bh"
|
|
825
|
+
Hs = "Hs"
|
|
826
|
+
Mt = "Mt"
|
|
827
|
+
Ds = "Ds"
|
|
828
|
+
Rg = "Rg"
|
|
829
|
+
Cn = "Cn"
|
|
830
|
+
Nh = "Nh"
|
|
831
|
+
Fl = "Fl"
|
|
832
|
+
Mc = "Mc"
|
|
833
|
+
Lv = "Lv"
|
|
834
|
+
Ts = "Ts"
|
|
835
|
+
Og = "Og"
|
|
836
|
+
|
|
837
|
+
|
|
838
|
+
class Value137(Enum):
|
|
839
|
+
X = "X"
|
|
840
|
+
Vac = "Vac"
|
|
841
|
+
|
|
842
|
+
|
|
843
|
+
class AtomicElementSchema66(BaseModel):
|
|
844
|
+
value: Union[Value136, Value137]
|
|
845
|
+
"""
|
|
846
|
+
All elements, including extra elements
|
|
847
|
+
"""
|
|
848
|
+
id: int
|
|
849
|
+
"""
|
|
850
|
+
integer id of this entry
|
|
851
|
+
"""
|
|
852
|
+
|
|
853
|
+
|
|
854
|
+
class BasisSchema64(BaseModel):
|
|
855
|
+
elements: List[AtomicElementSchema66] = Field(..., title="atomic elements schema")
|
|
856
|
+
"""
|
|
857
|
+
atomic elements schema
|
|
858
|
+
"""
|
|
859
|
+
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
860
|
+
"""
|
|
861
|
+
atomic coordinates schema
|
|
862
|
+
"""
|
|
863
|
+
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
864
|
+
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
865
|
+
"""
|
|
866
|
+
atomic labels schema
|
|
867
|
+
"""
|
|
868
|
+
|
|
869
|
+
|
|
870
|
+
class LatticeVectorsSchema64(BaseModel):
|
|
871
|
+
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
872
|
+
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
873
|
+
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
874
|
+
alat: Optional[float] = 1
|
|
875
|
+
"""
|
|
876
|
+
lattice parameter for fractional coordinates
|
|
877
|
+
"""
|
|
878
|
+
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
879
|
+
|
|
880
|
+
|
|
881
|
+
class LatticeUnitsSchema65(BaseModel):
|
|
882
|
+
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
883
|
+
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
884
|
+
|
|
885
|
+
|
|
886
|
+
class LatticeSchema64(BaseModel):
|
|
887
|
+
a: float
|
|
888
|
+
"""
|
|
889
|
+
length of the first lattice vector
|
|
890
|
+
"""
|
|
891
|
+
b: float
|
|
892
|
+
"""
|
|
893
|
+
length of the second lattice vector
|
|
894
|
+
"""
|
|
895
|
+
c: float
|
|
896
|
+
"""
|
|
897
|
+
length of the third lattice vector
|
|
898
|
+
"""
|
|
899
|
+
alpha: float
|
|
900
|
+
"""
|
|
901
|
+
angle between first and second lattice vector
|
|
902
|
+
"""
|
|
903
|
+
beta: float
|
|
904
|
+
"""
|
|
905
|
+
angle between second and third lattice vector
|
|
906
|
+
"""
|
|
907
|
+
gamma: float
|
|
908
|
+
"""
|
|
909
|
+
angle between first and third lattice vector
|
|
910
|
+
"""
|
|
911
|
+
vectors: Optional[LatticeVectorsSchema64] = Field(None, title="lattice vectors schema")
|
|
912
|
+
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
913
|
+
units: Optional[LatticeUnitsSchema65] = Field(
|
|
914
|
+
default_factory=lambda: LatticeUnitsSchema65.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
915
|
+
title="Lattice units schema",
|
|
916
|
+
)
|
|
917
|
+
|
|
918
|
+
|
|
919
|
+
class Name552(Enum):
|
|
920
|
+
volume = "volume"
|
|
921
|
+
|
|
922
|
+
|
|
923
|
+
class Units224(Enum):
|
|
924
|
+
angstrom_3 = "angstrom^3"
|
|
925
|
+
|
|
926
|
+
|
|
927
|
+
class VolumeSchema64(BaseModel):
|
|
928
|
+
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
929
|
+
units: Optional[Units224] = None
|
|
930
|
+
value: float
|
|
931
|
+
|
|
932
|
+
|
|
933
|
+
class Name553(Enum):
|
|
934
|
+
density = "density"
|
|
935
|
+
|
|
936
|
+
|
|
937
|
+
class Units225(Enum):
|
|
938
|
+
g_cm_3 = "g/cm^3"
|
|
939
|
+
|
|
940
|
+
|
|
941
|
+
class DensitySchema65(BaseModel):
|
|
942
|
+
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
943
|
+
units: Optional[Units225] = None
|
|
944
|
+
value: float
|
|
945
|
+
|
|
946
|
+
|
|
947
|
+
class Units226(Enum):
|
|
948
|
+
angstrom = "angstrom"
|
|
949
|
+
|
|
950
|
+
|
|
951
|
+
class ScalarSchema65(BaseModel):
|
|
952
|
+
units: Optional[Units226] = None
|
|
953
|
+
value: float
|
|
954
|
+
|
|
955
|
+
|
|
956
|
+
class Name554(Enum):
|
|
957
|
+
symmetry = "symmetry"
|
|
958
|
+
|
|
959
|
+
|
|
960
|
+
class SymmetrySchema64(BaseModel):
|
|
961
|
+
pointGroupSymbol: Optional[str] = None
|
|
962
|
+
"""
|
|
963
|
+
point group symbol in Schoenflies notation
|
|
964
|
+
"""
|
|
965
|
+
spaceGroupSymbol: Optional[str] = None
|
|
966
|
+
"""
|
|
967
|
+
space group symbol in Hermann–Mauguin notation
|
|
968
|
+
"""
|
|
969
|
+
tolerance: Optional[ScalarSchema65] = Field(None, title="scalar schema")
|
|
970
|
+
"""
|
|
971
|
+
tolerance used for symmetry calculation
|
|
972
|
+
"""
|
|
973
|
+
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
974
|
+
|
|
975
|
+
|
|
976
|
+
class Name555(Enum):
|
|
977
|
+
elemental_ratio = "elemental_ratio"
|
|
978
|
+
|
|
979
|
+
|
|
980
|
+
class ElementalRatio65(BaseModel):
|
|
981
|
+
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
982
|
+
value: confloat(ge=0.0, le=1.0)
|
|
983
|
+
element: Optional[str] = None
|
|
984
|
+
"""
|
|
985
|
+
the element this ratio is for
|
|
986
|
+
"""
|
|
987
|
+
|
|
988
|
+
|
|
989
|
+
class Name556(Enum):
|
|
990
|
+
p_norm = "p-norm"
|
|
991
|
+
|
|
992
|
+
|
|
993
|
+
class PNorm64(BaseModel):
|
|
994
|
+
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
995
|
+
degree: Optional[int] = None
|
|
996
|
+
"""
|
|
997
|
+
degree of the dimensionality of the norm
|
|
998
|
+
"""
|
|
999
|
+
value: float
|
|
1000
|
+
|
|
1001
|
+
|
|
1002
|
+
class Name557(Enum):
|
|
1003
|
+
inchi = "inchi"
|
|
1004
|
+
|
|
1005
|
+
|
|
1006
|
+
class InChIRepresentationSchema65(BaseModel):
|
|
1007
|
+
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
1008
|
+
value: str
|
|
1009
|
+
|
|
1010
|
+
|
|
1011
|
+
class Name558(Enum):
|
|
1012
|
+
inchi_key = "inchi_key"
|
|
1013
|
+
|
|
1014
|
+
|
|
1015
|
+
class InChIKeyRepresentationSchema65(BaseModel):
|
|
1016
|
+
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
1017
|
+
value: str
|
|
1018
|
+
|
|
1019
|
+
|
|
1020
|
+
class DerivedPropertiesSchema65(
|
|
1021
|
+
RootModel[
|
|
1022
|
+
Union[
|
|
1023
|
+
VolumeSchema64,
|
|
1024
|
+
DensitySchema65,
|
|
1025
|
+
SymmetrySchema64,
|
|
1026
|
+
ElementalRatio65,
|
|
1027
|
+
PNorm64,
|
|
1028
|
+
InChIRepresentationSchema65,
|
|
1029
|
+
InChIKeyRepresentationSchema65,
|
|
1030
|
+
]
|
|
1031
|
+
]
|
|
1032
|
+
):
|
|
1033
|
+
root: Union[
|
|
1034
|
+
VolumeSchema64,
|
|
1035
|
+
DensitySchema65,
|
|
1036
|
+
SymmetrySchema64,
|
|
1037
|
+
ElementalRatio65,
|
|
1038
|
+
PNorm64,
|
|
1039
|
+
InChIRepresentationSchema65,
|
|
1040
|
+
InChIKeyRepresentationSchema65,
|
|
1041
|
+
] = Field(..., discriminator="name")
|
|
1042
|
+
|
|
1043
|
+
|
|
1044
|
+
class Name559(Enum):
|
|
1045
|
+
default = "default"
|
|
1046
|
+
atomsTooClose = "atomsTooClose"
|
|
1047
|
+
atomsOverlap = "atomsOverlap"
|
|
1048
|
+
|
|
1049
|
+
|
|
1050
|
+
class MaterialConsistencyCheckSchema64(BaseModel):
|
|
1051
|
+
name: Name559
|
|
1052
|
+
"""
|
|
1053
|
+
Name of the consistency check that is performed, which is listed in an enum.
|
|
1054
|
+
"""
|
|
1055
|
+
key: str
|
|
1056
|
+
"""
|
|
1057
|
+
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
1058
|
+
"""
|
|
1059
|
+
severity: Severity
|
|
1060
|
+
"""
|
|
1061
|
+
Severity level of the problem, which is used in UI to differentiate.
|
|
1062
|
+
"""
|
|
1063
|
+
message: str
|
|
1064
|
+
"""
|
|
1065
|
+
Message generated by the consistency check describing the problem.
|
|
1066
|
+
"""
|
|
1067
|
+
|
|
1068
|
+
|
|
1069
|
+
class CrystalSchema60(BaseModel):
|
|
1070
|
+
formula: Optional[str] = None
|
|
1071
|
+
"""
|
|
1072
|
+
reduced chemical formula
|
|
1073
|
+
"""
|
|
1074
|
+
unitCellFormula: Optional[str] = None
|
|
1075
|
+
"""
|
|
1076
|
+
chemical formula based on the number of atoms of each element in the supercell
|
|
1077
|
+
"""
|
|
1078
|
+
basis: BasisSchema64 = Field(..., title="basis schema")
|
|
1079
|
+
lattice: LatticeSchema64 = Field(..., title="lattice schema")
|
|
1080
|
+
derivedProperties: Optional[List[DerivedPropertiesSchema65]] = Field(None, title="derived properties schema")
|
|
1081
|
+
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
1082
|
+
"""
|
|
1083
|
+
information about a database source
|
|
1084
|
+
"""
|
|
1085
|
+
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
1086
|
+
"""
|
|
1087
|
+
file source with the information inside
|
|
1088
|
+
"""
|
|
1089
|
+
scaledHash: Optional[str] = None
|
|
1090
|
+
"""
|
|
1091
|
+
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
1092
|
+
"""
|
|
1093
|
+
icsdId: Optional[int] = None
|
|
1094
|
+
"""
|
|
1095
|
+
Corresponding ICSD id of the material
|
|
1096
|
+
"""
|
|
1097
|
+
isNonPeriodic: Optional[bool] = None
|
|
1098
|
+
"""
|
|
1099
|
+
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
1100
|
+
"""
|
|
1101
|
+
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema64]] = None
|
|
1102
|
+
field_id: Optional[str] = Field(None, alias="_id")
|
|
1103
|
+
"""
|
|
1104
|
+
entity identity
|
|
1105
|
+
"""
|
|
1106
|
+
slug: Optional[str] = None
|
|
1107
|
+
"""
|
|
1108
|
+
entity slug
|
|
1109
|
+
"""
|
|
1110
|
+
systemName: Optional[str] = None
|
|
1111
|
+
schemaVersion: Optional[str] = "2022.8.16"
|
|
1112
|
+
"""
|
|
1113
|
+
entity's schema version. Used to distinct between different schemas.
|
|
1114
|
+
"""
|
|
1115
|
+
name: Optional[str] = None
|
|
1116
|
+
"""
|
|
1117
|
+
entity name
|
|
1118
|
+
"""
|
|
1119
|
+
isDefault: Optional[bool] = False
|
|
1120
|
+
"""
|
|
1121
|
+
Identifies that entity is defaultable
|
|
1122
|
+
"""
|
|
1123
|
+
metadata: Optional[Dict[str, Any]] = None
|
|
1124
|
+
|
|
1125
|
+
|
|
1126
|
+
class VacuumConfigurationSchema(BaseModel):
|
|
1127
|
+
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
1128
|
+
"""
|
|
1129
|
+
Enum for axis types
|
|
1130
|
+
"""
|
|
1131
|
+
size: Optional[confloat(ge=0.0)] = 10
|
|
1132
|
+
"""
|
|
1133
|
+
Size of the vacuum slab in angstroms
|
|
1134
|
+
"""
|
|
1135
|
+
crystal: CrystalSchema60 = Field(..., title="Crystal Schema")
|
|
1136
|
+
"""
|
|
1137
|
+
A crystal structure, referencing the base material schema
|
|
1138
|
+
"""
|
|
1139
|
+
|
|
1140
|
+
|
|
1141
|
+
class ObjectWithId(BaseModel):
|
|
1142
|
+
value: Optional[confloat(ge=0.0)] = None
|
|
1143
|
+
id: int
|
|
1144
|
+
"""
|
|
1145
|
+
integer id of this entry
|
|
1146
|
+
"""
|
|
1147
|
+
|
|
1148
|
+
|
|
1149
|
+
class NanoTapeConfigurationSchema(BaseModel):
|
|
1150
|
+
stack_components: List[Union[CrystalLatticeLinesUniqueRepeatedSchema, VacuumConfigurationSchema]] = Field(
|
|
1151
|
+
..., max_length=2, min_length=2
|
|
1152
|
+
)
|
|
1153
|
+
direction: Optional[AxisEnum] = Field("y", title="Axis Enum")
|
|
1154
|
+
"""
|
|
1155
|
+
Enum for axis types
|
|
1156
|
+
"""
|
|
1157
|
+
gaps: Optional[List[ObjectWithId]] = None
|
|
1158
|
+
"""
|
|
1159
|
+
Gap distances between stack components as an array of objects with id and value
|
|
1160
|
+
"""
|