@mat3ra/esse 2025.5.17-2 → 2025.6.14-0

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.
Files changed (177) hide show
  1. package/dist/js/example/apse/materials/builders/slab/pymatgen/parameters.json +1 -1
  2. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +288 -0
  3. package/dist/js/example/{material/reusable/supercell → materials_category_components/entities/auxiliary/three_dimensional}/supercell_matrix_3d.json +2 -2
  4. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +7 -0
  5. package/dist/js/example/materials_category_components/entities/core/three_dimensional/crystal.json +128 -0
  6. package/dist/js/example/materials_category_components/entities/core/three_dimensional/void.json +20 -0
  7. package/dist/js/example/{materials_category/defects/configuration.json → materials_category_components/entities/core/two_dimensional/vacuum.json} +3 -1
  8. package/dist/js/example/materials_category_components/entities/core/zero_dimensional/atom.json +3 -0
  9. package/dist/js/example/materials_category_components/entities/reusable/repetitions.json +5 -0
  10. package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +265 -0
  11. package/dist/js/example/materials_category_components/operations/core/combinations/stack.json +265 -0
  12. package/dist/js/example/materials_category_components/operations/core/combinations/stack_component.json +128 -0
  13. package/dist/js/example/materials_category_components/operations/core/modifications/repeat.json +19 -0
  14. package/dist/js/example/materials_category_components/operations/core/modifications/strain.json +19 -0
  15. package/dist/js/schema/apse/materials/builders/slab/pymatgen/parameters.json +3 -3
  16. package/dist/js/schema/core/primitive/array_of_3_integers.json +11 -0
  17. package/dist/js/schema/{materials_category/defects/two_dimensional/island/condition.json.json → core/reusable/coordinate_conditions.json} +4 -2
  18. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +757 -0
  19. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +1792 -0
  20. package/dist/js/schema/{material/reusable/supercell → materials_category_components/entities/auxiliary/three_dimensional}/supercell_matrix_3d.json +3 -1
  21. package/dist/js/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/miller_indices.json +5 -5
  22. package/dist/js/schema/{material/reusable/supercell → materials_category_components/entities/auxiliary/two_dimensional}/supercell_matrix_2d.json +1 -1
  23. package/dist/js/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/termination.json +2 -2
  24. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +22 -0
  25. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +757 -0
  26. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/void.json +76 -0
  27. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +787 -0
  28. package/dist/js/schema/materials_category_components/entities/core/zero_dimensional/atom.json +134 -0
  29. package/dist/js/schema/{material → materials_category_components/entities}/reusable/repetitions.json +1 -1
  30. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +786 -0
  31. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +773 -0
  32. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +786 -0
  33. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +947 -0
  34. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +947 -0
  35. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +948 -0
  36. package/dist/js/schema/{materials_category/single_material/two_dimensional/slab/configuration.json → materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json} +16 -59
  37. package/dist/js/schema/{materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json → materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.json} +921 -1174
  38. package/dist/js/schema/{materials_category/multi_material/interfaces/configuration.json → materials_category_components/operations/core/combinations/merge.json} +859 -252
  39. package/dist/js/schema/{material/reusable/stack/stack_of_slabs.json → materials_category_components/operations/core/combinations/stack.json} +796 -253
  40. package/dist/js/schema/{material/reusable/slab_configuration_with_termination.json → materials_category_components/operations/core/combinations/stack_component.json} +789 -235
  41. package/dist/js/schema/materials_category_components/operations/core/modifications/repeat.json +42 -0
  42. package/dist/js/schema/materials_category_components/operations/core/modifications/strain.json +24 -0
  43. package/dist/js/schemas.json +1 -1
  44. package/dist/js/types.d.ts +4698 -4703
  45. package/example/apse/materials/builders/slab/pymatgen/parameters.json +1 -1
  46. package/example/materials_category/pristine_structures/two-dimensional/slab.json +38 -0
  47. package/example/materials_category_components/entities/auxiliary/three-dimensional/supercell_matrix_3d.json +5 -0
  48. package/example/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +1 -0
  49. package/example/materials_category_components/entities/auxiliary/two-dimensional/supercell_matrix_2d.json +4 -0
  50. package/example/{material/reusable/slab → materials_category_components/entities/auxiliary/two-dimensional}/termination.json +1 -1
  51. package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +3 -0
  52. package/example/materials_category_components/entities/core/three-dimensional/crystal.json +3 -0
  53. package/example/materials_category_components/entities/core/three-dimensional/void.json +8 -0
  54. package/example/materials_category_components/entities/core/two-dimensional/vacuum.json +7 -0
  55. package/example/materials_category_components/entities/core/zero-dimensional/atom.json +3 -0
  56. package/example/materials_category_components/entities/reusable/repetitions.json +1 -0
  57. package/example/materials_category_components/operations/core/combinations/merge.json +11 -0
  58. package/example/materials_category_components/operations/core/combinations/stack.json +11 -0
  59. package/example/materials_category_components/operations/core/combinations/stack_component.json +3 -0
  60. package/example/materials_category_components/operations/core/modifications/repeat.json +13 -0
  61. package/example/materials_category_components/operations/core/modifications/strain.json +7 -0
  62. package/package.json +1 -1
  63. package/schema/apse/materials/builders/slab/pymatgen/parameters.json +3 -3
  64. package/schema/core/primitive/array_of_3_integers.json +11 -0
  65. package/schema/core/reusable/coordinate_conditions/index.json +11 -0
  66. package/schema/materials_category/manifest.yaml +268 -0
  67. package/schema/materials_category/pristine_structures/three-dimensional/ideal_crystal.json +11 -0
  68. package/schema/materials_category/pristine_structures/two-dimensional/slab.json +17 -0
  69. package/schema/{material/reusable/supercell → materials_category_components/entities/auxiliary/three-dimensional}/supercell_matrix_3d.json +2 -7
  70. package/schema/materials_category_components/entities/auxiliary/two-dimensional/miller_indices.json +16 -0
  71. package/schema/{material/reusable/supercell → materials_category_components/entities/auxiliary/two-dimensional}/supercell_matrix_2d.json +1 -1
  72. package/schema/{material/reusable/slab → materials_category_components/entities/auxiliary/two-dimensional}/termination.json +3 -3
  73. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +15 -0
  74. package/schema/materials_category_components/entities/core/three-dimensional/crystal.json +11 -0
  75. package/schema/materials_category_components/entities/core/three-dimensional/void.json +19 -0
  76. package/schema/materials_category_components/entities/core/two-dimensional/vacuum.json +27 -0
  77. package/schema/materials_category_components/entities/core/zero-dimensional/atom.json +15 -0
  78. package/schema/{material → materials_category_components/entities}/reusable/repetitions.json +1 -1
  79. package/schema/materials_category_components/entities/reusable/three-dimensional/strained_non_uniform.json +20 -0
  80. package/schema/materials_category_components/entities/reusable/three-dimensional/strained_uniform.json +20 -0
  81. package/schema/materials_category_components/entities/reusable/three-dimensional/supercell.json +20 -0
  82. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers.json +12 -0
  83. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique.json +25 -0
  84. package/schema/materials_category_components/entities/reusable/two-dimensional/atomic_layers_unique_repeated.json +27 -0
  85. package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json +25 -0
  86. package/schema/materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json +33 -0
  87. package/schema/materials_category_components/operations/core/combinations/merge.json +33 -0
  88. package/schema/materials_category_components/operations/core/combinations/stack.json +21 -0
  89. package/schema/materials_category_components/operations/core/combinations/stack_component.json +14 -0
  90. package/schema/materials_category_components/operations/core/modifications/repeat.json +10 -0
  91. package/schema/materials_category_components/operations/core/modifications/strain.json +10 -0
  92. package/dist/js/example/material/builders/base/selector_parameters.json +0 -3
  93. package/dist/js/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -6
  94. package/dist/js/example/material/reusable/repetitions.json +0 -5
  95. package/dist/js/example/material/reusable/slab/number_of_layers.json +0 -1
  96. package/dist/js/example/material/reusable/slab/vacuum.json +0 -1
  97. package/dist/js/example/material/reusable/slab_configuration_with_termination.json +0 -156
  98. package/dist/js/example/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +0 -138
  99. package/dist/js/example/materials_category/defects/by_host/two_dimensional/point/configuration.json +0 -135
  100. package/dist/js/example/materials_category/defects/one_dimensional/terrace/configuration.json +0 -144
  101. package/dist/js/example/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.json +0 -475
  102. package/dist/js/example/materials_category/defects/zero_dimensional/complex/pair/configuration.json +0 -406
  103. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +0 -138
  104. package/dist/js/example/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +0 -139
  105. package/dist/js/example/materials_category/defects/zero_dimensional/point/substitution/configuration.json +0 -138
  106. package/dist/js/example/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +0 -137
  107. package/dist/js/example/materials_category/single_material/two_dimensional/slab/configuration.json +0 -150
  108. package/dist/js/schema/material/builders/base/selector_parameters.json +0 -15
  109. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +0 -33
  110. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -159
  111. package/dist/js/schema/material/reusable/slab/enums/exposed_face.json +0 -11
  112. package/dist/js/schema/material/reusable/slab/number_of_layers.json +0 -9
  113. package/dist/js/schema/material/reusable/slab/vacuum.json +0 -9
  114. package/dist/js/schema/material/reusable/stack/slab_in_stack.json +0 -1005
  115. package/dist/js/schema/material/reusable/stack/stack_of_two_slabs.json +0 -1033
  116. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +0 -926
  117. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/layered/configuration.json +0 -794
  118. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/point/configuration.json +0 -803
  119. package/dist/js/schema/materials_category/defects/configuration.json +0 -786
  120. package/dist/js/schema/materials_category/defects/enums/point_defect_type.json +0 -11
  121. package/dist/js/schema/materials_category/defects/one_dimensional/terrace/configuration.json +0 -831
  122. package/dist/js/schema/materials_category/defects/two_dimensional/island/configuration.json +0 -845
  123. package/dist/js/schema/materials_category/defects/zero_dimensional/complex/pair/configuration.json +0 -2634
  124. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +0 -925
  125. package/dist/js/schema/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +0 -926
  126. package/dist/js/schema/materials_category/defects/zero_dimensional/point/substitution/configuration.json +0 -926
  127. package/dist/js/schema/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +0 -926
  128. package/example/material/builders/base/selector_parameters.json +0 -3
  129. package/example/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -6
  130. package/example/material/reusable/repetitions.json +0 -1
  131. package/example/material/reusable/slab/miller_indices.json +0 -5
  132. package/example/material/reusable/slab/number_of_layers.json +0 -1
  133. package/example/material/reusable/slab/vacuum.json +0 -1
  134. package/example/material/reusable/slab_configuration_with_termination.json +0 -8
  135. package/example/material/reusable/supercell/supercell_matrix_2d.json +0 -10
  136. package/example/material/reusable/supercell/supercell_matrix_3d.json +0 -11
  137. package/example/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +0 -11
  138. package/example/materials_category/defects/by_host/two-dimensional/point/configuration.json +0 -8
  139. package/example/materials_category/defects/configuration.json +0 -5
  140. package/example/materials_category/defects/one-dimensional/terrace/configuration.json +0 -19
  141. package/example/materials_category/defects/two-dimensional/grain_boundary_plane/configuration.json +0 -21
  142. package/example/materials_category/defects/zero-dimensional/complex/pair/configuration.json +0 -9
  143. package/example/materials_category/defects/zero-dimensional/point/configuration.json +0 -11
  144. package/example/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +0 -14
  145. package/example/materials_category/defects/zero-dimensional/point/substitution/configuration.json +0 -13
  146. package/example/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +0 -12
  147. package/example/materials_category/single_material/two_dimensional/slab/configuration.json +0 -25
  148. package/schema/material/builders/base/selector_parameters.json +0 -15
  149. package/schema/material/builders/single_material/two_dimensional/slab/builder_parameters.json +0 -12
  150. package/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +0 -12
  151. package/schema/material/reusable/slab/enums/exposed_face.json +0 -11
  152. package/schema/material/reusable/slab/miller_indices.json +0 -17
  153. package/schema/material/reusable/slab/number_of_layers.json +0 -9
  154. package/schema/material/reusable/slab/vacuum.json +0 -9
  155. package/schema/material/reusable/slab_configuration_with_termination.json +0 -19
  156. package/schema/material/reusable/stack/slab_in_stack.json +0 -26
  157. package/schema/material/reusable/stack/stack_of_slabs.json +0 -31
  158. package/schema/material/reusable/stack/stack_of_two_slabs.json +0 -17
  159. package/schema/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +0 -16
  160. package/schema/materials_category/defects/by_host/two-dimensional/layered/configuration.json +0 -16
  161. package/schema/materials_category/defects/by_host/two-dimensional/point/configuration.json +0 -26
  162. package/schema/materials_category/defects/configuration.json +0 -34
  163. package/schema/materials_category/defects/one-dimensional/terrace/configuration.json +0 -44
  164. package/schema/materials_category/defects/two-dimensional/grain_boundary_plane/configuration.json +0 -20
  165. package/schema/materials_category/defects/two-dimensional/island/condition.json +0 -9
  166. package/schema/materials_category/defects/two-dimensional/island/configuration.json +0 -18
  167. package/schema/materials_category/defects/zero-dimensional/complex/pair/configuration.json +0 -20
  168. package/schema/materials_category/defects/zero-dimensional/point/configuration.json +0 -34
  169. package/schema/materials_category/defects/zero-dimensional/point/enums/type.json +0 -11
  170. package/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +0 -16
  171. package/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json +0 -16
  172. package/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +0 -16
  173. package/schema/materials_category/multi-material/interfaces/configuration.json +0 -12
  174. package/schema/materials_category/single_material/two_dimensional/slab/configuration.json +0 -36
  175. /package/dist/js/example/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/miller_indices.json +0 -0
  176. /package/dist/js/example/{material/reusable/supercell → materials_category_components/entities/auxiliary/two_dimensional}/supercell_matrix_2d.json +0 -0
  177. /package/dist/js/example/{material/reusable/slab → materials_category_components/entities/auxiliary/two_dimensional}/termination.json +0 -0
package/schema/materials_category/defects/zero-dimensional/point/configuration.json DELETED
@@ -1,34 +0,0 @@
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- {
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- "$id": "materials-category/defects/zero-dimensional/point/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Point Defect Configuration Schema",
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- "description": "Configuration for point defects that require a crystal reference",
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- "allOf": [
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- {
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- "$ref": "../../configuration.json"
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- }
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- ],
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- "properties": {
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- "type": {
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- "description": "The type of point defect",
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- "type": "string"
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- },
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- "coordinate": {
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- "description": "The crystal coordinate of the defect",
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- "$ref": "../../../../core/abstract/coordinate_3d.json"
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- },
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- "chemical_element": {
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- "$ref": "../../../../definitions/chemical_elements.json#periodic_table"
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- },
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- "use_cartesian_coordinates": {
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- "description": "Whether coordinates are in cartesian rather than fractional coordinates",
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- "type": "boolean",
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- "default": false
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- }
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- },
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- "required": [
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- "type",
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- "coordinate",
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- "use_cartesian_coordinates"
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- ]
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- }
package/schema/materials_category/defects/zero-dimensional/point/enums/type.json DELETED
@@ -1,11 +0,0 @@
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- {
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- "$id": "materials-category/defects/enums/point-defect-type",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Point Defect Type Enum",
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- "type": "string",
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- "enum": [
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- "vacancy",
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- "substitution",
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- "interstitial"
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- ]
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- }
package/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json DELETED
@@ -1,16 +0,0 @@
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- {
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- "$id": "materials-category/defects/zero-dimensional/point/interstitial/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Interstitial Point Defect Configuration Schema",
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- "description": "Interstitial Point Defect Configuration Schema",
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- "allOf": [
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- {
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- "$ref": "../configuration.json"
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- }
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- ],
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- "properties": {
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- "type": {
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- "const": "interstitial"
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- }
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- }
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- }
package/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json DELETED
@@ -1,16 +0,0 @@
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- {
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- "$id": "materials-category/defects/zero-dimensional/point/substitution/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Substitution Point Defect Configuration Schema",
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- "description": "Substitution Point Defect Configuration Schema",
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- "allOf": [
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- {
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- "$ref": "../configuration.json"
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- }
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- ],
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- "properties": {
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- "type": {
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- "const": "substitution"
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- }
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- }
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- }
package/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json DELETED
@@ -1,16 +0,0 @@
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- {
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- "$id": "materials-category/defects/zero-dimensional/point/vacancy/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Vacancy Point Defect Configuration Schema",
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- "description": "Vacancy Point Defect Configuration Schema",
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- "allOf": [
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- {
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- "$ref": "../configuration.json"
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- }
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- ],
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- "properties": {
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- "type": {
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- "const": "vacancy"
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- }
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- }
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- }
package/schema/materials_category/multi-material/interfaces/configuration.json DELETED
@@ -1,12 +0,0 @@
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- {
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- "$id": "materials-category/multi-material/interfaces/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Interface Configuration Schema",
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- "description": "Configuration for an interface between two materials",
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- "type": "object",
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- "allOf": [
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- {
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- "$ref": "../../../material/reusable/stack/stack_of_two_slabs.json"
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- }
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- ]
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- }
package/schema/materials_category/single_material/two_dimensional/slab/configuration.json DELETED
@@ -1,36 +0,0 @@
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- {
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- "$id": "materials-category/single-material/two-dimensional/slab/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Slab Configuration Schema",
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- "description": "Configuration for creating a slab from a bulk material",
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- "type": "object",
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- "properties": {
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- "bulk": {
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- "$ref": "../../../../material.json"
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- },
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- "miller_indices": {
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- "$ref": "../../../../material/reusable/slab/miller_indices.json"
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- },
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- "number_of_layers": {
15
- "$ref": "../../../../material/reusable/slab/number_of_layers.json"
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- },
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- "vacuum": {
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- "$ref": "../../../../material/reusable/slab/vacuum.json"
19
- },
20
- "xy_supercell_matrix": {
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- "$ref": "../../../../material/reusable/supercell/supercell_matrix_2d.json"
22
- },
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- "use_conventional_cell": {
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- "title": "Use Conventional Cell",
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- "description": "Whether to use conventional cell when generating the slab.",
26
- "type": "boolean",
27
- "default": true
28
- },
29
- "use_orthogonal_z": {
30
- "title": "Use Orthogonal Z",
31
- "description": "Whether to make vector c orthogonal to ab plane for the slab cell.",
32
- "type": "boolean",
33
- "default": true
34
- }
35
- }
36
- }