@mat3ra/esse 2025.7.15-0 → 2025.8.6-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/js/example/core/abstract/vector_2d.json +4 -0
- package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +693 -0
- package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +566 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json +553 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +693 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json +841 -0
- package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json +846 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +271 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +271 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +271 -0
- package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +136 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json +419 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json +282 -0
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +1 -11
- package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +305 -0
- package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json +551 -0
- package/dist/js/example/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.json +4 -0
- package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +128 -0
- package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +138 -0
- package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +135 -0
- package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +145 -0
- package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +547 -0
- package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +1 -1
- package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +11 -1
- package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json +131 -0
- package/dist/js/schema/core/abstract/vector_2d.json +11 -0
- package/dist/js/schema/core/primitive/array_of_2_numbers.json +11 -0
- package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +8103 -0
- package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +8109 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +3563 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +8103 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +5266 -0
- package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +5283 -0
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +787 -0
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +1722 -0
- package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +1722 -0
- package/dist/js/schema/{materials_category_components/operations/core/combinations/stack_component.json → materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json} +46 -790
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +2780 -0
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +1940 -0
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +1621 -1625
- package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +1833 -0
- package/dist/js/schema/{materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.json → materials_category/processed_structures/two_dimensional/passivation/configuration.json} +1003 -907
- package/dist/js/schema/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.json +12 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/two_dimensional/termination.json +1 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +757 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +936 -0
- package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +821 -0
- package/dist/js/schema/materials_category_components/entities/core/zero_dimensional/vacancy.json +20 -0
- package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +785 -0
- package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +1100 -0
- package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +773 -0
- package/dist/js/schema/materials_category_components/entities/reusable/{repetitions.json → three_dimensional/repetitions.json} +1 -1
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +18 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +18 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +18 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +17 -18
- package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +2631 -0
- package/dist/js/schema/materials_category_components/operations/core/combinations/enums.json +12 -0
- package/dist/js/schema/materials_category_components/operations/core/combinations/merge.json +12 -1627
- package/dist/js/schema/materials_category_components/operations/core/combinations/stack.json +26 -1551
- package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +768 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +25363 -4551
- package/example/core/abstract/vector_2d.json +4 -0
- package/example/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +18 -0
- package/example/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +16 -0
- package/example/materials_category/defective_structures/two-dimensional/adatom/configuration.json +24 -0
- package/example/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +18 -0
- package/example/materials_category/defective_structures/two-dimensional/island/configuration.json +37 -0
- package/example/materials_category/defective_structures/two-dimensional/terrace/configuration.json +42 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +19 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +21 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +21 -0
- package/example/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +11 -0
- package/example/materials_category/pristine_structures/two-dimensional/nanoribbon.json +42 -0
- package/example/materials_category/pristine_structures/two-dimensional/nanotape.json +30 -0
- package/example/materials_category/pristine_structures/two-dimensional/slab.json +1 -11
- package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +55 -0
- package/example/materials_category/processed_structures/two-dimensional/passivation/configuration.json +45 -0
- package/example/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +2 -0
- package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +7 -2
- package/example/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +11 -0
- package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +8 -0
- package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +18 -0
- package/example/materials_category_components/entities/reusable/three-dimensional/repetitions.json +3 -0
- package/example/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +22 -0
- package/example/materials_category_components/operations/core/combinations/merge.json +2 -2
- package/example/materials_category_components/operations/core/combinations/stack.json +12 -2
- package/example/materials_category_components/operations/core/modifications/perturb.json +6 -0
- package/package.json +1 -1
- package/schema/core/abstract/vector_2d.json +10 -0
- package/schema/core/primitive/array_of_2_numbers.json +11 -0
- package/schema/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +59 -0
- package/schema/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +34 -0
- package/schema/materials_category/defective_structures/two-dimensional/adatom/configuration.json +26 -0
- package/schema/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +16 -0
- package/schema/materials_category/defective_structures/two-dimensional/island/configuration.json +48 -0
- package/schema/materials_category/defective_structures/two-dimensional/terrace/configuration.json +55 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +30 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +23 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +23 -0
- package/schema/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +23 -0
- package/schema/materials_category/manifest.yaml +51 -232
- package/schema/materials_category/pristine_structures/two-dimensional/nanoribbon.json +29 -0
- package/schema/materials_category/pristine_structures/two-dimensional/nanotape.json +29 -0
- package/schema/materials_category/pristine_structures/two-dimensional/slab.json +18 -6
- package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +25 -0
- package/schema/materials_category/processed_structures/two-dimensional/passivation/configuration.json +45 -0
- package/schema/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +13 -0
- package/schema/materials_category_components/entities/auxiliary/two-dimensional/termination.json +1 -0
- package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +4 -0
- package/schema/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +30 -0
- package/schema/materials_category_components/entities/auxiliary/zero-dimensional/void_region.json +18 -0
- package/schema/materials_category_components/entities/core/zero-dimensional/vacancy.json +20 -0
- package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +20 -0
- package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +37 -0
- package/schema/materials_category_components/entities/reusable/three-dimensional/crystal_lattice_base.json +20 -0
- package/schema/materials_category_components/entities/reusable/{repetitions.json → three-dimensional/repetitions.json} +1 -1
- package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json +6 -11
- package/schema/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +32 -0
- package/schema/materials_category_components/operations/core/combinations/enums.json +12 -0
- package/schema/materials_category_components/operations/core/combinations/merge.json +9 -23
- package/schema/materials_category_components/operations/core/combinations/stack.json +20 -5
- package/schema/materials_category_components/operations/core/modifications/perturb.json +16 -0
- package/dist/js/example/materials_category_components/operations/core/combinations/stack_component.json +0 -128
- package/example/materials_category_components/entities/reusable/repetitions.json +0 -1
- package/example/materials_category_components/operations/core/combinations/stack_component.json +0 -3
- package/schema/materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json +0 -33
- package/schema/materials_category_components/operations/core/combinations/stack_component.json +0 -14
- /package/dist/js/example/materials_category_components/entities/reusable/{repetitions.json → three_dimensional/repetitions.json} +0 -0
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"minimum": 1,
|
|
168
168
|
"description": "Number of repetitions of the unique atomic layers"
|
|
169
169
|
},
|
|
170
|
+
"miller_indices": {
|
|
171
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
172
|
+
"title": "Miller Indices Schema",
|
|
173
|
+
"description": "Miller indices [h, k, l] defining crystallographic planes",
|
|
174
|
+
"default": [
|
|
175
|
+
0,
|
|
176
|
+
0,
|
|
177
|
+
1
|
|
178
|
+
],
|
|
179
|
+
"type": "array",
|
|
180
|
+
"minItems": 3,
|
|
181
|
+
"maxItems": 3,
|
|
182
|
+
"items": {
|
|
183
|
+
"type": "integer"
|
|
184
|
+
}
|
|
185
|
+
},
|
|
170
186
|
"crystal": {
|
|
171
187
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
172
188
|
"title": "Crystal Schema",
|
|
@@ -923,22 +939,6 @@
|
|
|
923
939
|
}
|
|
924
940
|
}
|
|
925
941
|
},
|
|
926
|
-
"miller_indices": {
|
|
927
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
928
|
-
"title": "Miller Indices Schema",
|
|
929
|
-
"description": "Miller indices [h, k, l] defining crystallographic planes",
|
|
930
|
-
"default": [
|
|
931
|
-
0,
|
|
932
|
-
0,
|
|
933
|
-
1
|
|
934
|
-
],
|
|
935
|
-
"type": "array",
|
|
936
|
-
"minItems": 3,
|
|
937
|
-
"maxItems": 3,
|
|
938
|
-
"items": {
|
|
939
|
-
"type": "integer"
|
|
940
|
-
}
|
|
941
|
-
},
|
|
942
942
|
"use_conventional_cell": {
|
|
943
943
|
"type": "boolean",
|
|
944
944
|
"description": "Use the conventional cell for the crystal structure",
|
|
@@ -6,10 +6,25 @@
|
|
|
6
6
|
"type": "object",
|
|
7
7
|
"required": [
|
|
8
8
|
"crystal",
|
|
9
|
-
"miller_indices"
|
|
10
|
-
"use_conventional_cell"
|
|
9
|
+
"miller_indices"
|
|
11
10
|
],
|
|
12
11
|
"properties": {
|
|
12
|
+
"miller_indices": {
|
|
13
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
14
|
+
"title": "Miller Indices Schema",
|
|
15
|
+
"description": "Miller indices [h, k, l] defining crystallographic planes",
|
|
16
|
+
"default": [
|
|
17
|
+
0,
|
|
18
|
+
0,
|
|
19
|
+
1
|
|
20
|
+
],
|
|
21
|
+
"type": "array",
|
|
22
|
+
"minItems": 3,
|
|
23
|
+
"maxItems": 3,
|
|
24
|
+
"items": {
|
|
25
|
+
"type": "integer"
|
|
26
|
+
}
|
|
27
|
+
},
|
|
13
28
|
"crystal": {
|
|
14
29
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
15
30
|
"title": "Crystal Schema",
|
|
@@ -766,22 +781,6 @@
|
|
|
766
781
|
}
|
|
767
782
|
}
|
|
768
783
|
},
|
|
769
|
-
"miller_indices": {
|
|
770
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
771
|
-
"title": "Miller Indices Schema",
|
|
772
|
-
"description": "Miller indices [h, k, l] defining crystallographic planes",
|
|
773
|
-
"default": [
|
|
774
|
-
0,
|
|
775
|
-
0,
|
|
776
|
-
1
|
|
777
|
-
],
|
|
778
|
-
"type": "array",
|
|
779
|
-
"minItems": 3,
|
|
780
|
-
"maxItems": 3,
|
|
781
|
-
"items": {
|
|
782
|
-
"type": "integer"
|
|
783
|
-
}
|
|
784
|
-
},
|
|
785
784
|
"use_conventional_cell": {
|
|
786
785
|
"type": "boolean",
|
|
787
786
|
"description": "Use the conventional cell for the crystal structure",
|