mat3ra-esse 2025.6.14.post0__py3-none-any.whl → 2025.6.30.post0__py3-none-any.whl

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  1. {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/METADATA +1 -1
  2. {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/RECORD +5 -118
  3. mat3ra/esse/models/coordinates_shape_enum.py +0 -15
  4. mat3ra/esse/models/core/abstract/2d_data.py +0 -17
  5. mat3ra/esse/models/core/abstract/2d_plot.py +0 -34
  6. mat3ra/esse/models/core/abstract/3d_grid.py +0 -14
  7. mat3ra/esse/models/core/abstract/3d_tensor.py +0 -19
  8. mat3ra/esse/models/core/abstract/3d_vector_basis.py +0 -15
  9. mat3ra/esse/models/core/abstract/_3d_tensor.py +0 -19
  10. mat3ra/esse/models/core/abstract/_3d_vector_basis.py +0 -15
  11. mat3ra/esse/models/core/abstract/point.py +0 -13
  12. mat3ra/esse/models/core/abstract/vector.py +0 -13
  13. mat3ra/esse/models/core/primitive/1d_data_series.py +0 -13
  14. mat3ra/esse/models/core/primitive/3d_lattice.py +0 -34
  15. mat3ra/esse/models/core/primitive/_3d_lattice.py +0 -34
  16. mat3ra/esse/models/core/reusable/accuracy_level.py +0 -27
  17. mat3ra/esse/models/core/reusable/atomic_strings.py +0 -24
  18. mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +0 -26
  19. mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +0 -24
  20. mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +0 -24
  21. mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +0 -27
  22. mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py +0 -3
  23. mat3ra/esse/models/core/reusable/energy_accuracy_levels.py +0 -31
  24. mat3ra/esse/models/enums/__init__.py +0 -3
  25. mat3ra/esse/models/enums/chemical_elements.py +0 -13
  26. mat3ra/esse/models/material/builders/base/__init__.py +0 -3
  27. mat3ra/esse/models/material/builders/base/selector_parameters.py +0 -16
  28. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/__init__.py +0 -3
  29. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/builder_parameters.py +0 -28
  30. mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +0 -151
  31. mat3ra/esse/models/material/reusable/__init__.py +0 -3
  32. mat3ra/esse/models/material/reusable/coordinate_conditions/__init__.py +0 -3
  33. mat3ra/esse/models/material/reusable/coordinate_conditions/base.py +0 -21
  34. mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +0 -24
  35. mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +0 -26
  36. mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +0 -24
  37. mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +0 -24
  38. mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +0 -27
  39. mat3ra/esse/models/material/reusable/repetitions.py +0 -25
  40. mat3ra/esse/models/material/reusable/slab/__init__.py +0 -3
  41. mat3ra/esse/models/material/reusable/slab/enums/__init__.py +0 -3
  42. mat3ra/esse/models/material/reusable/slab/enums/exposed_face.py +0 -13
  43. mat3ra/esse/models/material/reusable/slab/enums.py +0 -13
  44. mat3ra/esse/models/material/reusable/slab/miller_indices.py +0 -16
  45. mat3ra/esse/models/material/reusable/slab/number_of_layers.py +0 -16
  46. mat3ra/esse/models/material/reusable/slab/slab_configuration_with_termination.py +0 -589
  47. mat3ra/esse/models/material/reusable/slab/slab_with_termination.py +0 -593
  48. mat3ra/esse/models/material/reusable/slab/termination.py +0 -144
  49. mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py +0 -618
  50. mat3ra/esse/models/material/reusable/slab/vacuum.py +0 -16
  51. mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py +0 -712
  52. mat3ra/esse/models/material/reusable/stack/__init__.py +0 -3
  53. mat3ra/esse/models/material/reusable/stack/slab_configuration_with_termination.py +0 -593
  54. mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +0 -720
  55. mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +0 -737
  56. mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +0 -737
  57. mat3ra/esse/models/material/reusable/supercell/__init__.py +0 -3
  58. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +0 -25
  59. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +0 -27
  60. mat3ra/esse/models/material/reusable/supercell_matrix_2d.py +0 -25
  61. mat3ra/esse/models/material/reusable/supercell_matrix_3d.py +0 -27
  62. mat3ra/esse/models/materials_category/defects/__init__.py +0 -3
  63. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py +0 -3
  64. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +0 -672
  65. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/__init__.py +0 -3
  66. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py +0 -549
  67. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/__init__.py +0 -3
  68. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py +0 -550
  69. mat3ra/esse/models/materials_category/defects/configuration.py +0 -545
  70. mat3ra/esse/models/materials_category/defects/enums/__init__.py +0 -3
  71. mat3ra/esse/models/materials_category/defects/enums/point_defect_type.py +0 -13
  72. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/__init__.py +0 -3
  73. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +0 -563
  74. mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/__init__.py +0 -3
  75. mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.py +0 -1200
  76. mat3ra/esse/models/materials_category/defects/two_dimensional/island/__init__.py +0 -3
  77. mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +0 -28
  78. mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +0 -564
  79. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/__init__.py +0 -3
  80. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/configuration.py +0 -1538
  81. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/__init__.py +0 -3
  82. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +0 -672
  83. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/__init__.py +0 -3
  84. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +0 -672
  85. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/__init__.py +0 -3
  86. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +0 -672
  87. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/__init__.py +0 -3
  88. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +0 -672
  89. mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py +0 -3
  90. mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +0 -737
  91. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/__init__.py +0 -3
  92. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +0 -567
  93. mat3ra/esse/models/methods_directory/physical/psp/file/__init__.py +0 -129
  94. mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py +0 -111
  95. mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +0 -74
  96. mat3ra/esse/models/property/base/__init__.py +0 -200
  97. mat3ra/esse/models/property/meta/__init__.py +0 -200
  98. mat3ra/esse/models/property/raw/__init__.py +0 -200
  99. mat3ra/esse/models/property/source/__init__.py +0 -150
  100. mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py +0 -3
  101. mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py +0 -41
  102. mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py +0 -55
  103. mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +0 -3
  104. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +0 -3
  105. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +0 -51
  106. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +0 -34
  107. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +0 -111
  108. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +0 -36
  109. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +0 -169
  110. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +0 -139
  111. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +0 -194
  112. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +0 -422
  113. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +0 -73
  114. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +0 -841
  115. mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw_x.py +0 -1990
  116. {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/WHEEL +0 -0
  117. {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/licenses/LICENSE.md +0 -0
  118. {mat3ra_esse-2025.6.14.post0.dist-info → mat3ra_esse-2025.6.30.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/material/reusable/supercell/__init__.py DELETED
@@ -1,3 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.28.5
mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py DELETED
@@ -1,25 +0,0 @@
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell/supercell_matrix_2d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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-
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-
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- class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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-
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-
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- class SupercellMatrix2DSchema(RootModel[Optional[List[SupercellMatrix2DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
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- default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
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- max_length=2,
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- min_length=2,
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- title="Supercell Matrix 2D Schema",
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- )
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- """
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- Supercell matrix for xy plane transformations
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- """
mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py DELETED
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell/supercell_matrix_3d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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-
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- class SupercellMatrix3DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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-
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-
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- class SupercellMatrix3DSchema(RootModel[Optional[List[SupercellMatrix3DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix3DSchemaItem]] = Field(
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- default_factory=lambda: [
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- SupercellMatrix3DSchemaItem.model_validate(v) for v in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
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- ],
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- max_length=3,
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- min_length=3,
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- title="Supercell Matrix 3D Schema",
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- )
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- """
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- 3x3 matrix of integers for transforming a unit cell into a supercell
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- """
mat3ra/esse/models/material/reusable/supercell_matrix_2d.py DELETED
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell_matrix_2d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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-
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- class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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-
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-
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- class SupercellMatrix2DSchema(RootModel[Optional[List[SupercellMatrix2DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
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- default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
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- max_length=2,
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- min_length=2,
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- title="Supercell Matrix 2D Schema",
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- )
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- """
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- Supercell matrix for xy plane transformations
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- """
mat3ra/esse/models/material/reusable/supercell_matrix_3d.py DELETED
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- # generated by datamodel-codegen:
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- # filename: material/reusable/supercell_matrix_3d.json
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- # version: 0.28.5
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-
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- from __future__ import annotations
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-
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- from typing import List, Optional
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-
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- from pydantic import Field, RootModel
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-
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-
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- class SupercellMatrix3DSchemaItem(RootModel[List[int]]):
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- root: List[int]
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-
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-
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- class SupercellMatrix3DSchema(RootModel[Optional[List[SupercellMatrix3DSchemaItem]]]):
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- root: Optional[List[SupercellMatrix3DSchemaItem]] = Field(
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- default_factory=lambda: [
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- SupercellMatrix3DSchemaItem.model_validate(v) for v in [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
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- ],
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- max_length=3,
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- min_length=3,
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- title="Supercell Matrix 3D Schema",
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- )
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- """
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- 3x3 matrix of integers for transforming a unit cell into a supercell
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- """
mat3ra/esse/models/materials_category/defects/__init__.py DELETED
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.28.5
mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/__init__.py DELETED
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- # generated by datamodel-codegen:
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- # filename: schema
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- # version: 0.28.5