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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from __future__ import annotations
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from enum import Enum
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from pydantic import BaseModel, Field
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from pydantic import BaseModel, Field
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Co = "Co"
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Cu = "Cu"
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class AtomicElementSchema(BaseModel):
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"""
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All elements, including extra elements
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value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
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class LatticeUnitsAngleEnum(Enum):
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|
232
|
-
degree = "degree"
|
|
233
|
-
radian = "radian"
|
|
234
|
-
|
|
235
|
-
|
|
236
|
-
class LatticeUnitsSchema(BaseModel):
|
|
237
|
-
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
238
|
-
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
239
|
-
|
|
240
|
-
|
|
241
|
-
class LatticeSchema(BaseModel):
|
|
242
|
-
a: float
|
|
243
|
-
"""
|
|
244
|
-
length of the first lattice vector
|
|
245
|
-
"""
|
|
246
|
-
b: float
|
|
247
|
-
"""
|
|
248
|
-
length of the second lattice vector
|
|
249
|
-
"""
|
|
250
|
-
c: float
|
|
251
|
-
"""
|
|
252
|
-
length of the third lattice vector
|
|
253
|
-
"""
|
|
254
|
-
alpha: float
|
|
255
|
-
"""
|
|
256
|
-
angle between first and second lattice vector
|
|
257
|
-
"""
|
|
258
|
-
beta: float
|
|
259
|
-
"""
|
|
260
|
-
angle between second and third lattice vector
|
|
261
|
-
"""
|
|
262
|
-
gamma: float
|
|
263
|
-
"""
|
|
264
|
-
angle between first and third lattice vector
|
|
265
|
-
"""
|
|
266
|
-
vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
|
|
267
|
-
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
268
|
-
units: Optional[LatticeUnitsSchema] = Field(
|
|
269
|
-
default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
270
|
-
title="Lattice units schema",
|
|
271
|
-
)
|
|
272
|
-
|
|
273
|
-
|
|
274
|
-
class Name(Enum):
|
|
275
|
-
volume = "volume"
|
|
276
|
-
|
|
277
|
-
|
|
278
|
-
class Units(Enum):
|
|
279
|
-
angstrom_3 = "angstrom^3"
|
|
280
|
-
|
|
281
|
-
|
|
282
|
-
class VolumeSchema(BaseModel):
|
|
283
|
-
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
284
|
-
units: Optional[Units] = None
|
|
285
|
-
value: float
|
|
286
|
-
|
|
287
|
-
|
|
288
|
-
class Name101(Enum):
|
|
289
|
-
density = "density"
|
|
290
|
-
|
|
291
|
-
|
|
292
|
-
class Units57(Enum):
|
|
293
|
-
g_cm_3 = "g/cm^3"
|
|
294
|
-
|
|
295
|
-
|
|
296
|
-
class DensitySchema(BaseModel):
|
|
297
|
-
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
298
|
-
units: Optional[Units57] = None
|
|
299
|
-
value: float
|
|
300
|
-
|
|
301
|
-
|
|
302
|
-
class Units58(Enum):
|
|
303
|
-
angstrom = "angstrom"
|
|
304
|
-
|
|
305
|
-
|
|
306
|
-
class ScalarSchema(BaseModel):
|
|
307
|
-
units: Optional[Units58] = None
|
|
308
|
-
value: float
|
|
309
|
-
|
|
310
|
-
|
|
311
|
-
class Name102(Enum):
|
|
312
|
-
symmetry = "symmetry"
|
|
313
|
-
|
|
314
|
-
|
|
315
|
-
class SymmetrySchema(BaseModel):
|
|
316
|
-
pointGroupSymbol: Optional[str] = None
|
|
317
|
-
"""
|
|
318
|
-
point group symbol in Schoenflies notation
|
|
319
|
-
"""
|
|
320
|
-
spaceGroupSymbol: Optional[str] = None
|
|
321
|
-
"""
|
|
322
|
-
space group symbol in Hermann–Mauguin notation
|
|
323
|
-
"""
|
|
324
|
-
tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
|
|
325
|
-
"""
|
|
326
|
-
tolerance used for symmetry calculation
|
|
327
|
-
"""
|
|
328
|
-
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
329
|
-
|
|
330
|
-
|
|
331
|
-
class Name103(Enum):
|
|
332
|
-
elemental_ratio = "elemental_ratio"
|
|
333
|
-
|
|
334
|
-
|
|
335
|
-
class ElementalRatio(BaseModel):
|
|
336
|
-
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
337
|
-
value: confloat(ge=0.0, le=1.0)
|
|
338
|
-
element: Optional[str] = None
|
|
339
|
-
"""
|
|
340
|
-
the element this ratio is for
|
|
341
|
-
"""
|
|
342
|
-
|
|
343
|
-
|
|
344
|
-
class Name104(Enum):
|
|
345
|
-
p_norm = "p-norm"
|
|
346
|
-
|
|
347
|
-
|
|
348
|
-
class PNorm(BaseModel):
|
|
349
|
-
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
350
|
-
degree: Optional[int] = None
|
|
351
|
-
"""
|
|
352
|
-
degree of the dimensionality of the norm
|
|
353
|
-
"""
|
|
354
|
-
value: float
|
|
355
|
-
|
|
356
|
-
|
|
357
|
-
class Name105(Enum):
|
|
358
|
-
inchi = "inchi"
|
|
359
|
-
|
|
360
|
-
|
|
361
|
-
class InChIRepresentationSchema(BaseModel):
|
|
362
|
-
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
363
|
-
value: str
|
|
364
|
-
|
|
365
|
-
|
|
366
|
-
class Name106(Enum):
|
|
367
|
-
inchi_key = "inchi_key"
|
|
368
|
-
|
|
369
|
-
|
|
370
|
-
class InChIKeyRepresentationSchema(BaseModel):
|
|
371
|
-
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
372
|
-
value: str
|
|
373
|
-
|
|
374
|
-
|
|
375
|
-
class DerivedPropertiesSchema(
|
|
376
|
-
RootModel[
|
|
377
|
-
Union[
|
|
378
|
-
VolumeSchema,
|
|
379
|
-
DensitySchema,
|
|
380
|
-
SymmetrySchema,
|
|
381
|
-
ElementalRatio,
|
|
382
|
-
PNorm,
|
|
383
|
-
InChIRepresentationSchema,
|
|
384
|
-
InChIKeyRepresentationSchema,
|
|
385
|
-
]
|
|
386
|
-
]
|
|
387
|
-
):
|
|
388
|
-
root: Union[
|
|
389
|
-
VolumeSchema,
|
|
390
|
-
DensitySchema,
|
|
391
|
-
SymmetrySchema,
|
|
392
|
-
ElementalRatio,
|
|
393
|
-
PNorm,
|
|
394
|
-
InChIRepresentationSchema,
|
|
395
|
-
InChIKeyRepresentationSchema,
|
|
396
|
-
] = Field(..., discriminator="name")
|
|
397
|
-
|
|
398
|
-
|
|
399
|
-
class DatabaseSourceSchema(BaseModel):
|
|
400
|
-
id: Union[str, float]
|
|
401
|
-
"""
|
|
402
|
-
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
|
|
403
|
-
"""
|
|
404
|
-
source: str
|
|
405
|
-
"""
|
|
406
|
-
Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
|
|
407
|
-
"""
|
|
408
|
-
origin: bool
|
|
409
|
-
"""
|
|
410
|
-
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).
|
|
411
|
-
"""
|
|
412
|
-
data: Optional[Dict[str, Any]] = None
|
|
413
|
-
"""
|
|
414
|
-
Original response from external source.
|
|
415
|
-
"""
|
|
416
|
-
doi: Optional[str] = None
|
|
417
|
-
"""
|
|
418
|
-
Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
|
|
419
|
-
"""
|
|
420
|
-
url: Optional[str] = None
|
|
421
|
-
"""
|
|
422
|
-
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
|
|
423
|
-
"""
|
|
424
|
-
|
|
425
|
-
|
|
426
|
-
class FileSourceSchema(BaseModel):
|
|
427
|
-
extension: Optional[str] = None
|
|
428
|
-
"""
|
|
429
|
-
file extension
|
|
430
|
-
"""
|
|
431
|
-
filename: str
|
|
432
|
-
"""
|
|
433
|
-
file name without extension
|
|
434
|
-
"""
|
|
435
|
-
text: str
|
|
436
|
-
"""
|
|
437
|
-
file content as raw text
|
|
438
|
-
"""
|
|
439
|
-
hash: str
|
|
440
|
-
"""
|
|
441
|
-
MD5 hash based on file content
|
|
442
|
-
"""
|
|
443
|
-
|
|
444
|
-
|
|
445
|
-
class Name107(Enum):
|
|
446
|
-
default = "default"
|
|
447
|
-
atomsTooClose = "atomsTooClose"
|
|
448
|
-
atomsOverlap = "atomsOverlap"
|
|
449
|
-
|
|
450
|
-
|
|
451
|
-
class Severity(Enum):
|
|
452
|
-
info = "info"
|
|
453
|
-
warning = "warning"
|
|
454
|
-
error = "error"
|
|
455
|
-
|
|
456
|
-
|
|
457
|
-
class MaterialConsistencyCheckSchema(BaseModel):
|
|
458
|
-
name: Name107
|
|
459
|
-
"""
|
|
460
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
|
-
"""
|
|
462
|
-
key: str
|
|
463
|
-
"""
|
|
464
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
465
|
-
"""
|
|
466
|
-
severity: Severity
|
|
467
|
-
"""
|
|
468
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
469
|
-
"""
|
|
470
|
-
message: str
|
|
471
|
-
"""
|
|
472
|
-
Message generated by the consistency check describing the problem.
|
|
473
|
-
"""
|
|
474
|
-
|
|
475
|
-
|
|
476
|
-
class CrystalSchema(BaseModel):
|
|
477
|
-
formula: Optional[str] = None
|
|
478
|
-
"""
|
|
479
|
-
reduced chemical formula
|
|
480
|
-
"""
|
|
481
|
-
unitCellFormula: Optional[str] = None
|
|
482
|
-
"""
|
|
483
|
-
chemical formula based on the number of atoms of each element in the supercell
|
|
484
|
-
"""
|
|
485
|
-
basis: BasisSchema = Field(..., title="basis schema")
|
|
486
|
-
lattice: LatticeSchema = Field(..., title="lattice schema")
|
|
487
|
-
derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
|
|
488
|
-
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
489
|
-
"""
|
|
490
|
-
information about a database source
|
|
491
|
-
"""
|
|
492
|
-
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
493
|
-
"""
|
|
494
|
-
file source with the information inside
|
|
495
|
-
"""
|
|
496
|
-
scaledHash: Optional[str] = None
|
|
497
|
-
"""
|
|
498
|
-
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
499
|
-
"""
|
|
500
|
-
icsdId: Optional[int] = None
|
|
501
|
-
"""
|
|
502
|
-
Corresponding ICSD id of the material
|
|
503
|
-
"""
|
|
504
|
-
isNonPeriodic: Optional[bool] = None
|
|
505
|
-
"""
|
|
506
|
-
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
507
|
-
"""
|
|
508
|
-
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
|
|
509
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
510
|
-
"""
|
|
511
|
-
entity identity
|
|
512
|
-
"""
|
|
513
|
-
slug: Optional[str] = None
|
|
514
|
-
"""
|
|
515
|
-
entity slug
|
|
516
|
-
"""
|
|
517
|
-
systemName: Optional[str] = None
|
|
518
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
519
|
-
"""
|
|
520
|
-
entity's schema version. Used to distinct between different schemas.
|
|
521
|
-
"""
|
|
522
|
-
name: Optional[str] = None
|
|
523
|
-
"""
|
|
524
|
-
entity name
|
|
525
|
-
"""
|
|
526
|
-
isDefault: Optional[bool] = False
|
|
527
|
-
"""
|
|
528
|
-
Identifies that entity is defaultable
|
|
529
|
-
"""
|
|
530
|
-
metadata: Optional[Dict[str, Any]] = None
|
|
531
|
-
|
|
532
|
-
|
|
533
|
-
class AxisEnum(Enum):
|
|
534
|
-
x = "x"
|
|
535
|
-
y = "y"
|
|
536
|
-
z = "z"
|
|
537
|
-
|
|
538
|
-
|
|
539
|
-
class Value26(Enum):
|
|
540
|
-
H = "H"
|
|
541
|
-
He = "He"
|
|
542
|
-
Li = "Li"
|
|
543
|
-
Be = "Be"
|
|
544
|
-
B = "B"
|
|
545
|
-
C = "C"
|
|
546
|
-
N = "N"
|
|
547
|
-
O = "O"
|
|
548
|
-
F = "F"
|
|
549
|
-
Ne = "Ne"
|
|
550
|
-
Na = "Na"
|
|
551
|
-
Mg = "Mg"
|
|
552
|
-
Al = "Al"
|
|
553
|
-
Si = "Si"
|
|
554
|
-
P = "P"
|
|
555
|
-
S = "S"
|
|
556
|
-
Cl = "Cl"
|
|
557
|
-
Ar = "Ar"
|
|
558
|
-
K = "K"
|
|
559
|
-
Ca = "Ca"
|
|
560
|
-
Sc = "Sc"
|
|
561
|
-
Ti = "Ti"
|
|
562
|
-
V = "V"
|
|
563
|
-
Cr = "Cr"
|
|
564
|
-
Mn = "Mn"
|
|
565
|
-
Fe = "Fe"
|
|
566
|
-
Co = "Co"
|
|
567
|
-
Ni = "Ni"
|
|
568
|
-
Cu = "Cu"
|
|
569
|
-
Zn = "Zn"
|
|
570
|
-
Ga = "Ga"
|
|
571
|
-
Ge = "Ge"
|
|
572
|
-
As = "As"
|
|
573
|
-
Se = "Se"
|
|
574
|
-
Br = "Br"
|
|
575
|
-
Kr = "Kr"
|
|
576
|
-
Rb = "Rb"
|
|
577
|
-
Sr = "Sr"
|
|
578
|
-
Y = "Y"
|
|
579
|
-
Zr = "Zr"
|
|
580
|
-
Nb = "Nb"
|
|
581
|
-
Mo = "Mo"
|
|
582
|
-
Tc = "Tc"
|
|
583
|
-
Ru = "Ru"
|
|
584
|
-
Rh = "Rh"
|
|
585
|
-
Pd = "Pd"
|
|
586
|
-
Ag = "Ag"
|
|
587
|
-
Cd = "Cd"
|
|
588
|
-
In = "In"
|
|
589
|
-
Sn = "Sn"
|
|
590
|
-
Sb = "Sb"
|
|
591
|
-
Te = "Te"
|
|
592
|
-
I = "I"
|
|
593
|
-
Xe = "Xe"
|
|
594
|
-
Cs = "Cs"
|
|
595
|
-
Ba = "Ba"
|
|
596
|
-
La = "La"
|
|
597
|
-
Ce = "Ce"
|
|
598
|
-
Pr = "Pr"
|
|
599
|
-
Nd = "Nd"
|
|
600
|
-
Pm = "Pm"
|
|
601
|
-
Sm = "Sm"
|
|
602
|
-
Eu = "Eu"
|
|
603
|
-
Gd = "Gd"
|
|
604
|
-
Tb = "Tb"
|
|
605
|
-
Dy = "Dy"
|
|
606
|
-
Ho = "Ho"
|
|
607
|
-
Er = "Er"
|
|
608
|
-
Tm = "Tm"
|
|
609
|
-
Yb = "Yb"
|
|
610
|
-
Lu = "Lu"
|
|
611
|
-
Hf = "Hf"
|
|
612
|
-
Ta = "Ta"
|
|
613
|
-
W = "W"
|
|
614
|
-
Re = "Re"
|
|
615
|
-
Os = "Os"
|
|
616
|
-
Ir = "Ir"
|
|
617
|
-
Pt = "Pt"
|
|
618
|
-
Au = "Au"
|
|
619
|
-
Hg = "Hg"
|
|
620
|
-
Tl = "Tl"
|
|
621
|
-
Pb = "Pb"
|
|
622
|
-
Bi = "Bi"
|
|
623
|
-
Po = "Po"
|
|
624
|
-
At = "At"
|
|
625
|
-
Rn = "Rn"
|
|
626
|
-
Fr = "Fr"
|
|
627
|
-
Ra = "Ra"
|
|
628
|
-
Ac = "Ac"
|
|
629
|
-
Th = "Th"
|
|
630
|
-
Pa = "Pa"
|
|
631
|
-
U = "U"
|
|
632
|
-
Np = "Np"
|
|
633
|
-
Pu = "Pu"
|
|
634
|
-
Am = "Am"
|
|
635
|
-
Cm = "Cm"
|
|
636
|
-
Bk = "Bk"
|
|
637
|
-
Cf = "Cf"
|
|
638
|
-
Es = "Es"
|
|
639
|
-
Fm = "Fm"
|
|
640
|
-
Md = "Md"
|
|
641
|
-
No = "No"
|
|
642
|
-
Lr = "Lr"
|
|
643
|
-
Rf = "Rf"
|
|
644
|
-
Db = "Db"
|
|
645
|
-
Sg = "Sg"
|
|
646
|
-
Bh = "Bh"
|
|
647
|
-
Hs = "Hs"
|
|
648
|
-
Mt = "Mt"
|
|
649
|
-
Ds = "Ds"
|
|
650
|
-
Rg = "Rg"
|
|
651
|
-
Cn = "Cn"
|
|
652
|
-
Nh = "Nh"
|
|
653
|
-
Fl = "Fl"
|
|
654
|
-
Mc = "Mc"
|
|
655
|
-
Lv = "Lv"
|
|
656
|
-
Ts = "Ts"
|
|
657
|
-
Og = "Og"
|
|
658
|
-
|
|
659
|
-
|
|
660
|
-
class Value27(Enum):
|
|
661
|
-
X = "X"
|
|
662
|
-
Vac = "Vac"
|
|
663
|
-
|
|
664
|
-
|
|
665
|
-
class AtomicElementSchema11(BaseModel):
|
|
666
|
-
value: Union[Value26, Value27]
|
|
667
|
-
"""
|
|
668
|
-
All elements, including extra elements
|
|
669
|
-
"""
|
|
670
|
-
id: int
|
|
671
|
-
"""
|
|
672
|
-
integer id of this entry
|
|
673
|
-
"""
|
|
674
|
-
|
|
675
|
-
|
|
676
|
-
class BasisSchema9(BaseModel):
|
|
677
|
-
elements: List[AtomicElementSchema11] = Field(..., title="atomic elements schema")
|
|
678
|
-
"""
|
|
679
|
-
atomic elements schema
|
|
680
|
-
"""
|
|
681
|
-
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
682
|
-
"""
|
|
683
|
-
atomic coordinates schema
|
|
684
|
-
"""
|
|
685
|
-
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
686
|
-
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
687
|
-
"""
|
|
688
|
-
atomic labels schema
|
|
689
|
-
"""
|
|
690
|
-
|
|
691
|
-
|
|
692
|
-
class LatticeVectorsSchema9(BaseModel):
|
|
693
|
-
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
694
|
-
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
695
|
-
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
696
|
-
alat: Optional[float] = 1
|
|
697
|
-
"""
|
|
698
|
-
lattice parameter for fractional coordinates
|
|
699
|
-
"""
|
|
700
|
-
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
701
|
-
|
|
702
|
-
|
|
703
|
-
class LatticeUnitsSchema10(BaseModel):
|
|
704
|
-
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
705
|
-
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
706
|
-
|
|
707
|
-
|
|
708
|
-
class LatticeSchema9(BaseModel):
|
|
709
|
-
a: float
|
|
710
|
-
"""
|
|
711
|
-
length of the first lattice vector
|
|
712
|
-
"""
|
|
713
|
-
b: float
|
|
714
|
-
"""
|
|
715
|
-
length of the second lattice vector
|
|
716
|
-
"""
|
|
717
|
-
c: float
|
|
718
|
-
"""
|
|
719
|
-
length of the third lattice vector
|
|
720
|
-
"""
|
|
721
|
-
alpha: float
|
|
722
|
-
"""
|
|
723
|
-
angle between first and second lattice vector
|
|
724
|
-
"""
|
|
725
|
-
beta: float
|
|
726
|
-
"""
|
|
727
|
-
angle between second and third lattice vector
|
|
728
|
-
"""
|
|
729
|
-
gamma: float
|
|
730
|
-
"""
|
|
731
|
-
angle between first and third lattice vector
|
|
732
|
-
"""
|
|
733
|
-
vectors: Optional[LatticeVectorsSchema9] = Field(None, title="lattice vectors schema")
|
|
734
|
-
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
735
|
-
units: Optional[LatticeUnitsSchema10] = Field(
|
|
736
|
-
default_factory=lambda: LatticeUnitsSchema10.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
737
|
-
title="Lattice units schema",
|
|
738
|
-
)
|
|
739
|
-
|
|
740
|
-
|
|
741
|
-
class Name108(Enum):
|
|
742
|
-
volume = "volume"
|
|
743
|
-
|
|
744
|
-
|
|
745
|
-
class Units59(Enum):
|
|
746
|
-
angstrom_3 = "angstrom^3"
|
|
747
|
-
|
|
748
|
-
|
|
749
|
-
class VolumeSchema9(BaseModel):
|
|
750
|
-
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
751
|
-
units: Optional[Units59] = None
|
|
752
|
-
value: float
|
|
753
|
-
|
|
754
|
-
|
|
755
|
-
class Name109(Enum):
|
|
756
|
-
density = "density"
|
|
757
|
-
|
|
758
|
-
|
|
759
|
-
class Units60(Enum):
|
|
760
|
-
g_cm_3 = "g/cm^3"
|
|
761
|
-
|
|
762
|
-
|
|
763
|
-
class DensitySchema10(BaseModel):
|
|
764
|
-
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
765
|
-
units: Optional[Units60] = None
|
|
766
|
-
value: float
|
|
767
|
-
|
|
768
|
-
|
|
769
|
-
class Units61(Enum):
|
|
770
|
-
angstrom = "angstrom"
|
|
771
|
-
|
|
772
|
-
|
|
773
|
-
class ScalarSchema10(BaseModel):
|
|
774
|
-
units: Optional[Units61] = None
|
|
775
|
-
value: float
|
|
776
|
-
|
|
777
|
-
|
|
778
|
-
class Name110(Enum):
|
|
779
|
-
symmetry = "symmetry"
|
|
780
|
-
|
|
781
|
-
|
|
782
|
-
class SymmetrySchema9(BaseModel):
|
|
783
|
-
pointGroupSymbol: Optional[str] = None
|
|
784
|
-
"""
|
|
785
|
-
point group symbol in Schoenflies notation
|
|
786
|
-
"""
|
|
787
|
-
spaceGroupSymbol: Optional[str] = None
|
|
788
|
-
"""
|
|
789
|
-
space group symbol in Hermann–Mauguin notation
|
|
790
|
-
"""
|
|
791
|
-
tolerance: Optional[ScalarSchema10] = Field(None, title="scalar schema")
|
|
792
|
-
"""
|
|
793
|
-
tolerance used for symmetry calculation
|
|
794
|
-
"""
|
|
795
|
-
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
796
|
-
|
|
797
|
-
|
|
798
|
-
class Name111(Enum):
|
|
799
|
-
elemental_ratio = "elemental_ratio"
|
|
800
|
-
|
|
801
|
-
|
|
802
|
-
class ElementalRatio10(BaseModel):
|
|
803
|
-
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
804
|
-
value: confloat(ge=0.0, le=1.0)
|
|
805
|
-
element: Optional[str] = None
|
|
806
|
-
"""
|
|
807
|
-
the element this ratio is for
|
|
808
|
-
"""
|
|
809
|
-
|
|
810
|
-
|
|
811
|
-
class Name112(Enum):
|
|
812
|
-
p_norm = "p-norm"
|
|
813
|
-
|
|
814
|
-
|
|
815
|
-
class PNorm9(BaseModel):
|
|
816
|
-
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
817
|
-
degree: Optional[int] = None
|
|
818
|
-
"""
|
|
819
|
-
degree of the dimensionality of the norm
|
|
820
|
-
"""
|
|
821
|
-
value: float
|
|
822
|
-
|
|
823
|
-
|
|
824
|
-
class Name113(Enum):
|
|
825
|
-
inchi = "inchi"
|
|
826
|
-
|
|
827
|
-
|
|
828
|
-
class InChIRepresentationSchema10(BaseModel):
|
|
829
|
-
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
830
|
-
value: str
|
|
831
|
-
|
|
832
|
-
|
|
833
|
-
class Name114(Enum):
|
|
834
|
-
inchi_key = "inchi_key"
|
|
835
|
-
|
|
836
|
-
|
|
837
|
-
class InChIKeyRepresentationSchema10(BaseModel):
|
|
838
|
-
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
839
|
-
value: str
|
|
840
|
-
|
|
841
|
-
|
|
842
|
-
class DerivedPropertiesSchema10(
|
|
843
|
-
RootModel[
|
|
844
|
-
Union[
|
|
845
|
-
VolumeSchema9,
|
|
846
|
-
DensitySchema10,
|
|
847
|
-
SymmetrySchema9,
|
|
848
|
-
ElementalRatio10,
|
|
849
|
-
PNorm9,
|
|
850
|
-
InChIRepresentationSchema10,
|
|
851
|
-
InChIKeyRepresentationSchema10,
|
|
852
|
-
]
|
|
853
|
-
]
|
|
854
|
-
):
|
|
855
|
-
root: Union[
|
|
856
|
-
VolumeSchema9,
|
|
857
|
-
DensitySchema10,
|
|
858
|
-
SymmetrySchema9,
|
|
859
|
-
ElementalRatio10,
|
|
860
|
-
PNorm9,
|
|
861
|
-
InChIRepresentationSchema10,
|
|
862
|
-
InChIKeyRepresentationSchema10,
|
|
863
|
-
] = Field(..., discriminator="name")
|
|
864
|
-
|
|
865
|
-
|
|
866
|
-
class Name115(Enum):
|
|
867
|
-
default = "default"
|
|
868
|
-
atomsTooClose = "atomsTooClose"
|
|
869
|
-
atomsOverlap = "atomsOverlap"
|
|
870
|
-
|
|
871
|
-
|
|
872
|
-
class MaterialConsistencyCheckSchema9(BaseModel):
|
|
873
|
-
name: Name115
|
|
874
|
-
"""
|
|
875
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
876
|
-
"""
|
|
877
|
-
key: str
|
|
878
|
-
"""
|
|
879
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
880
|
-
"""
|
|
881
|
-
severity: Severity
|
|
882
|
-
"""
|
|
883
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
884
|
-
"""
|
|
885
|
-
message: str
|
|
886
|
-
"""
|
|
887
|
-
Message generated by the consistency check describing the problem.
|
|
888
|
-
"""
|
|
889
|
-
|
|
890
|
-
|
|
891
|
-
class CrystalSchema6(BaseModel):
|
|
892
|
-
formula: Optional[str] = None
|
|
893
|
-
"""
|
|
894
|
-
reduced chemical formula
|
|
895
|
-
"""
|
|
896
|
-
unitCellFormula: Optional[str] = None
|
|
897
|
-
"""
|
|
898
|
-
chemical formula based on the number of atoms of each element in the supercell
|
|
899
|
-
"""
|
|
900
|
-
basis: BasisSchema9 = Field(..., title="basis schema")
|
|
901
|
-
lattice: LatticeSchema9 = Field(..., title="lattice schema")
|
|
902
|
-
derivedProperties: Optional[List[DerivedPropertiesSchema10]] = Field(None, title="derived properties schema")
|
|
903
|
-
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
904
|
-
"""
|
|
905
|
-
information about a database source
|
|
906
|
-
"""
|
|
907
|
-
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
908
|
-
"""
|
|
909
|
-
file source with the information inside
|
|
910
|
-
"""
|
|
911
|
-
scaledHash: Optional[str] = None
|
|
912
|
-
"""
|
|
913
|
-
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
914
|
-
"""
|
|
915
|
-
icsdId: Optional[int] = None
|
|
916
|
-
"""
|
|
917
|
-
Corresponding ICSD id of the material
|
|
918
|
-
"""
|
|
919
|
-
isNonPeriodic: Optional[bool] = None
|
|
920
|
-
"""
|
|
921
|
-
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
922
|
-
"""
|
|
923
|
-
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema9]] = None
|
|
924
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
925
|
-
"""
|
|
926
|
-
entity identity
|
|
927
|
-
"""
|
|
928
|
-
slug: Optional[str] = None
|
|
929
|
-
"""
|
|
930
|
-
entity slug
|
|
931
|
-
"""
|
|
932
|
-
systemName: Optional[str] = None
|
|
933
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
934
|
-
"""
|
|
935
|
-
entity's schema version. Used to distinct between different schemas.
|
|
936
|
-
"""
|
|
937
|
-
name: Optional[str] = None
|
|
938
|
-
"""
|
|
939
|
-
entity name
|
|
940
|
-
"""
|
|
941
|
-
isDefault: Optional[bool] = False
|
|
942
|
-
"""
|
|
943
|
-
Identifies that entity is defaultable
|
|
944
|
-
"""
|
|
945
|
-
metadata: Optional[Dict[str, Any]] = None
|
|
946
|
-
|
|
947
|
-
|
|
948
|
-
class VacuumConfigurationSchema(BaseModel):
|
|
949
|
-
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
950
|
-
"""
|
|
951
|
-
Enum for axis types
|
|
952
|
-
"""
|
|
953
|
-
size: Optional[confloat(ge=0.0)] = 10
|
|
954
|
-
"""
|
|
955
|
-
Size of the vacuum slab in angstroms
|
|
956
|
-
"""
|
|
957
|
-
crystal: CrystalSchema6 = Field(..., title="Crystal Schema")
|
|
958
|
-
"""
|
|
959
|
-
A crystal structure, referencing the base material schema
|
|
960
|
-
"""
|
|
961
|
-
|
|
962
|
-
|
|
963
|
-
class CoordinateShapeEnum(Enum):
|
|
964
|
-
cylinder = "cylinder"
|
|
965
|
-
sphere = "sphere"
|
|
966
|
-
box = "box"
|
|
967
|
-
triangular_prism = "triangular_prism"
|
|
968
|
-
plane = "plane"
|
|
969
|
-
|
|
970
|
-
|
|
971
|
-
class BoxCoordinateConditionSchema(BaseModel):
|
|
972
|
-
shape: Literal["box"] = Field(..., title="Coordinate Shape Enum")
|
|
973
|
-
min_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
974
|
-
max_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
975
|
-
|
|
976
|
-
|
|
977
|
-
class VoidSchema(BaseModel):
|
|
978
|
-
center_coordinate: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
979
|
-
shape: BoxCoordinateConditionSchema = Field(..., title="Coordinate Conditions Schema")
|
|
980
|
-
"""
|
|
981
|
-
Combined schema for all coordinate condition types
|
|
982
|
-
"""
|
|
983
|
-
|
|
984
|
-
|
|
985
|
-
class Method(Enum):
|
|
986
|
-
add = "add"
|
|
987
|
-
replace = "replace"
|
|
988
|
-
yield_ = "yield"
|
|
13
|
+
class MergeMethodsEnum(Enum):
|
|
14
|
+
ADD = "ADD"
|
|
15
|
+
REPLACE = "REPLACE"
|
|
16
|
+
YIELD = "YIELD"
|
|
989
17
|
|
|
990
18
|
|
|
991
19
|
class MergeSchema(BaseModel):
|
|
992
|
-
merge_components:
|
|
993
|
-
|
|
20
|
+
merge_components: List
|
|
21
|
+
merge_method: MergeMethodsEnum = Field(..., title="Merge Methods Enum")
|
|
994
22
|
"""
|
|
995
|
-
|
|
23
|
+
Available methods for merging components
|
|
996
24
|
"""
|