@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/dist/js/schema/materials_category/defects/two_dimensional/island/configuration.json DELETED
@@ -1,845 +0,0 @@
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- {
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- "$id": "materials-category/defects/two-dimensional/island/configuration",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Island Slab Defect Configuration Schema",
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- "description": "Configuration for an island defect on a slab surface",
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- "type": "object",
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- "required": [
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- "host"
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- ],
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- "properties": {
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- "condition": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "anyOf": [
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- {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Box Coordinate Condition Schema",
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- "required": [
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- "max_coordinate",
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- "min_coordinate",
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- "shape"
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- ],
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- "description": "Base interface for coordinate shape filters",
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- "type": "object",
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- "properties": {
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- "shape": {
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- "const": "box",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Coordinate Shape Enum",
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- "type": "string",
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- "enum": [
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- "cylinder",
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- "sphere",
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- "box",
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- "triangular_prism",
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- "plane"
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- ]
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- },
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- "min_coordinate": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "coordinate 3d schema",
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- "type": "array",
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- "minItems": 3,
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- "maxItems": 3,
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- "items": {
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- "type": "number"
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- }
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- },
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- "max_coordinate": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "coordinate 3d schema",
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- "type": "array",
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- "minItems": 3,
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- "maxItems": 3,
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- "items": {
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- "type": "number"
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- }
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- }
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- }
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- }
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- ]
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- },
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- "number_of_added_layers": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Number of Layers Schema",
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- "description": "Number of atomic layers in a structural component",
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- "type": "integer",
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- "minimum": 1,
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- "default": 1
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- },
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- "host": {
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- "description": "The base host for the defect",
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- "oneOf": [
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- {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "material schema",
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- "type": "object",
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- "required": [
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- "basis",
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- "lattice"
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- ],
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- "properties": {
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- "formula": {
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- "description": "reduced chemical formula",
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- "type": "string"
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- },
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- "unitCellFormula": {
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- "description": "chemical formula based on the number of atoms of each element in the supercell",
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- "type": "string"
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- },
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- "basis": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "basis schema",
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- "type": "object",
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- "required": [
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- "elements",
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- "coordinates"
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- ],
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- "properties": {
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- "elements": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "atomic elements schema",
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- "description": "atomic elements schema",
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- "type": "array",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "atomic element schema",
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- "description": "chemical element of an atom according to the periodic table",
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- "type": "object",
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- "required": [
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- "id",
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- "value"
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- ],
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- "properties": {
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- "value": {
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- "description": "All elements, including extra elements",
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- "anyOf": [
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- {
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- "enum": [
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- "H",
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- "He",
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- "Li",
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- "Be",
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- "B",
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- "C",
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- "N",
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- "O",
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- "F",
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- "Ne",
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- "Na",
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- "Mg",
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- "Al",
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- "Si",
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- "P",
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- "S",
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- "Cl",
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- "Ar",
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- "K",
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- "Ca",
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- "Sc",
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- "Ti",
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- "V",
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- "Cr",
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- "Mn",
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- "Fe",
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- "Co",
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- "Ni",
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- "Cu",
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- "Zn",
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- "Ga",
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- "Ge",
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- "As",
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- "Se",
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- "Br",
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- "Kr",
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- "Rb",
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- "Sr",
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- "Y",
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- "Zr",
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- "Nb",
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- "Mo",
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- "Tc",
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- "Ru",
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- "Rh",
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- "Pd",
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- "Ag",
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- "Cd",
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- "In",
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- "Sn",
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- "Sb",
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- "Te",
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- "I",
172
- "Xe",
173
- "Cs",
174
- "Ba",
175
- "La",
176
- "Ce",
177
- "Pr",
178
- "Nd",
179
- "Pm",
180
- "Sm",
181
- "Eu",
182
- "Gd",
183
- "Tb",
184
- "Dy",
185
- "Ho",
186
- "Er",
187
- "Tm",
188
- "Yb",
189
- "Lu",
190
- "Hf",
191
- "Ta",
192
- "W",
193
- "Re",
194
- "Os",
195
- "Ir",
196
- "Pt",
197
- "Au",
198
- "Hg",
199
- "Tl",
200
- "Pb",
201
- "Bi",
202
- "Po",
203
- "At",
204
- "Rn",
205
- "Fr",
206
- "Ra",
207
- "Ac",
208
- "Th",
209
- "Pa",
210
- "U",
211
- "Np",
212
- "Pu",
213
- "Am",
214
- "Cm",
215
- "Bk",
216
- "Cf",
217
- "Es",
218
- "Fm",
219
- "Md",
220
- "No",
221
- "Lr",
222
- "Rf",
223
- "Db",
224
- "Sg",
225
- "Bh",
226
- "Hs",
227
- "Mt",
228
- "Ds",
229
- "Rg",
230
- "Cn",
231
- "Nh",
232
- "Fl",
233
- "Mc",
234
- "Lv",
235
- "Ts",
236
- "Og"
237
- ]
238
- },
239
- {
240
- "description": "Extra elements, used for convenience purposed",
241
- "enum": [
242
- "X",
243
- "Vac"
244
- ]
245
- }
246
- ],
247
- "type": "string"
248
- },
249
- "id": {
250
- "description": "integer id of this entry",
251
- "type": "integer"
252
- }
253
- }
254
- }
255
- },
256
- "coordinates": {
257
- "$schema": "http://json-schema.org/draft-07/schema#",
258
- "title": "atomic coordinates schema",
259
- "description": "atomic coordinates schema",
260
- "type": "array",
261
- "items": {
262
- "$schema": "http://json-schema.org/draft-07/schema#",
263
- "title": "atomic coordinate schema",
264
- "description": "coordinate of an atom",
265
- "type": "object",
266
- "required": [
267
- "id",
268
- "value"
269
- ],
270
- "properties": {
271
- "value": {
272
- "$schema": "http://json-schema.org/draft-07/schema#",
273
- "title": "coordinate 3d schema",
274
- "type": "array",
275
- "minItems": 3,
276
- "maxItems": 3,
277
- "description": "value of this entry",
278
- "items": {
279
- "type": "number"
280
- }
281
- },
282
- "id": {
283
- "description": "integer id of this entry",
284
- "type": "integer"
285
- }
286
- }
287
- }
288
- },
289
- "units": {
290
- "$schema": "http://json-schema.org/draft-07/schema#",
291
- "title": "basis units enum",
292
- "enum": [
293
- "crystal",
294
- "cartesian"
295
- ],
296
- "default": "crystal"
297
- },
298
- "labels": {
299
- "$schema": "http://json-schema.org/draft-07/schema#",
300
- "title": "atomic labels schema",
301
- "description": "atomic labels schema",
302
- "type": "array",
303
- "items": {
304
- "$schema": "http://json-schema.org/draft-07/schema#",
305
- "title": "atomic label schema",
306
- "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
307
- "type": "object",
308
- "required": [
309
- "id",
310
- "value"
311
- ],
312
- "properties": {
313
- "value": {
314
- "anyOf": [
315
- {
316
- "type": [
317
- "integer",
318
- "string",
319
- "number"
320
- ]
321
- },
322
- {
323
- "$schema": "http://json-schema.org/draft-07/schema#",
324
- "title": "integer positive single digit",
325
- "type": "integer",
326
- "minimum": 1,
327
- "maximum": 9
328
- }
329
- ],
330
- "description": "value of this entry"
331
- },
332
- "id": {
333
- "description": "integer id of this entry",
334
- "type": "integer"
335
- }
336
- }
337
- }
338
- }
339
- }
340
- },
341
- "lattice": {
342
- "$schema": "http://json-schema.org/draft-07/schema#",
343
- "title": "lattice schema",
344
- "type": "object",
345
- "required": [
346
- "a",
347
- "b",
348
- "c",
349
- "alpha",
350
- "beta",
351
- "gamma"
352
- ],
353
- "properties": {
354
- "a": {
355
- "description": "length of the first lattice vector",
356
- "type": "number"
357
- },
358
- "b": {
359
- "description": "length of the second lattice vector",
360
- "type": "number"
361
- },
362
- "c": {
363
- "description": "length of the third lattice vector",
364
- "type": "number"
365
- },
366
- "alpha": {
367
- "description": "angle between first and second lattice vector",
368
- "type": "number"
369
- },
370
- "beta": {
371
- "description": "angle between second and third lattice vector",
372
- "type": "number"
373
- },
374
- "gamma": {
375
- "description": "angle between first and third lattice vector",
376
- "type": "number"
377
- },
378
- "vectors": {
379
- "$schema": "http://json-schema.org/draft-07/schema#",
380
- "title": "lattice vectors schema",
381
- "type": "object",
382
- "required": [
383
- "a",
384
- "b",
385
- "c"
386
- ],
387
- "properties": {
388
- "a": {
389
- "$schema": "http://json-schema.org/draft-07/schema#",
390
- "title": "vector 3d schema",
391
- "type": "array",
392
- "minItems": 3,
393
- "maxItems": 3,
394
- "items": {
395
- "type": "number"
396
- }
397
- },
398
- "b": {
399
- "$schema": "http://json-schema.org/draft-07/schema#",
400
- "title": "vector 3d schema",
401
- "type": "array",
402
- "minItems": 3,
403
- "maxItems": 3,
404
- "items": {
405
- "type": "number"
406
- }
407
- },
408
- "c": {
409
- "$schema": "http://json-schema.org/draft-07/schema#",
410
- "title": "vector 3d schema",
411
- "type": "array",
412
- "minItems": 3,
413
- "maxItems": 3,
414
- "items": {
415
- "type": "number"
416
- }
417
- },
418
- "alat": {
419
- "description": "lattice parameter for fractional coordinates",
420
- "type": "number",
421
- "default": 1
422
- },
423
- "units": {
424
- "$schema": "http://json-schema.org/draft-07/schema#",
425
- "title": "lattice vectors units enum",
426
- "enum": [
427
- "angstrom",
428
- "bohr"
429
- ],
430
- "default": "angstrom"
431
- }
432
- }
433
- },
434
- "type": {
435
- "$schema": "http://json-schema.org/draft-07/schema#",
436
- "title": "lattice type enum",
437
- "type": "string",
438
- "enum": [
439
- "CUB",
440
- "BCC",
441
- "FCC",
442
- "TET",
443
- "MCL",
444
- "ORC",
445
- "ORCC",
446
- "ORCF",
447
- "ORCI",
448
- "HEX",
449
- "BCT",
450
- "TRI",
451
- "MCLC",
452
- "RHL"
453
- ],
454
- "default": "TRI"
455
- },
456
- "units": {
457
- "$schema": "http://json-schema.org/draft-07/schema#",
458
- "title": "Lattice units schema",
459
- "type": "object",
460
- "default": {
461
- "length": "angstrom",
462
- "angle": "degree"
463
- },
464
- "properties": {
465
- "length": {
466
- "$schema": "http://json-schema.org/draft-07/schema#",
467
- "title": "lattice units length enum",
468
- "enum": [
469
- "angstrom",
470
- "bohr"
471
- ],
472
- "default": "angstrom"
473
- },
474
- "angle": {
475
- "$schema": "http://json-schema.org/draft-07/schema#",
476
- "title": "lattice units angle enum",
477
- "enum": [
478
- "degree",
479
- "radian"
480
- ],
481
- "default": "degree"
482
- }
483
- }
484
- }
485
- }
486
- },
487
- "derivedProperties": {
488
- "$schema": "http://json-schema.org/draft-07/schema#",
489
- "title": "derived properties schema",
490
- "type": "array",
491
- "items": {
492
- "oneOf": [
493
- {
494
- "$schema": "http://json-schema.org/draft-07/schema#",
495
- "title": "volume schema",
496
- "type": "object",
497
- "required": [
498
- "value"
499
- ],
500
- "properties": {
501
- "name": {
502
- "enum": [
503
- "volume"
504
- ]
505
- },
506
- "units": {
507
- "enum": [
508
- "angstrom^3"
509
- ]
510
- },
511
- "value": {
512
- "type": "number"
513
- }
514
- }
515
- },
516
- {
517
- "$schema": "http://json-schema.org/draft-07/schema#",
518
- "title": "density schema",
519
- "type": "object",
520
- "required": [
521
- "value"
522
- ],
523
- "properties": {
524
- "name": {
525
- "enum": [
526
- "density"
527
- ]
528
- },
529
- "units": {
530
- "enum": [
531
- "g/cm^3"
532
- ]
533
- },
534
- "value": {
535
- "type": "number"
536
- }
537
- }
538
- },
539
- {
540
- "$schema": "http://json-schema.org/draft-07/schema#",
541
- "title": "symmetry schema",
542
- "type": "object",
543
- "properties": {
544
- "pointGroupSymbol": {
545
- "description": "point group symbol in Schoenflies notation",
546
- "type": "string"
547
- },
548
- "spaceGroupSymbol": {
549
- "description": "space group symbol in Hermann–Mauguin notation",
550
- "type": "string"
551
- },
552
- "tolerance": {
553
- "type": "object",
554
- "description": "tolerance used for symmetry calculation",
555
- "$schema": "http://json-schema.org/draft-07/schema#",
556
- "title": "scalar schema",
557
- "required": [
558
- "value"
559
- ],
560
- "properties": {
561
- "units": {
562
- "enum": [
563
- "angstrom"
564
- ]
565
- },
566
- "value": {
567
- "type": "number"
568
- }
569
- }
570
- },
571
- "name": {
572
- "enum": [
573
- "symmetry"
574
- ]
575
- }
576
- }
577
- },
578
- {
579
- "$schema": "http://json-schema.org/draft-07/schema#",
580
- "title": "elemental-ratio",
581
- "description": "ration of this element in the compound",
582
- "type": "object",
583
- "required": [
584
- "value"
585
- ],
586
- "properties": {
587
- "name": {
588
- "enum": [
589
- "elemental_ratio"
590
- ]
591
- },
592
- "value": {
593
- "type": "number",
594
- "minimum": 0,
595
- "maximum": 1
596
- },
597
- "element": {
598
- "type": "string",
599
- "description": "the element this ratio is for"
600
- }
601
- }
602
- },
603
- {
604
- "$schema": "http://json-schema.org/draft-07/schema#",
605
- "title": "p_norm",
606
- "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
607
- "type": "object",
608
- "required": [
609
- "value"
610
- ],
611
- "properties": {
612
- "name": {
613
- "enum": [
614
- "p-norm"
615
- ]
616
- },
617
- "degree": {
618
- "type": "integer",
619
- "description": "degree of the dimensionality of the norm"
620
- },
621
- "value": {
622
- "type": "number"
623
- }
624
- }
625
- },
626
- {
627
- "$schema": "http://json-schema.org/draft-07/schema#",
628
- "title": "InChI representation schema",
629
- "type": "object",
630
- "required": [
631
- "value"
632
- ],
633
- "properties": {
634
- "name": {
635
- "enum": [
636
- "inchi"
637
- ]
638
- },
639
- "value": {
640
- "type": "string"
641
- }
642
- }
643
- },
644
- {
645
- "$schema": "http://json-schema.org/draft-07/schema#",
646
- "title": "InChI key representation schema",
647
- "type": "object",
648
- "required": [
649
- "value"
650
- ],
651
- "properties": {
652
- "name": {
653
- "enum": [
654
- "inchi_key"
655
- ]
656
- },
657
- "value": {
658
- "type": "string"
659
- }
660
- }
661
- }
662
- ],
663
- "discriminator": {
664
- "propertyName": "name"
665
- },
666
- "required": [
667
- "name"
668
- ]
669
- }
670
- },
671
- "external": {
672
- "$schema": "http://json-schema.org/draft-07/schema#",
673
- "title": "database source schema",
674
- "description": "information about a database source",
675
- "type": "object",
676
- "required": [
677
- "id",
678
- "source",
679
- "origin"
680
- ],
681
- "properties": {
682
- "id": {
683
- "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
684
- "oneOf": [
685
- {
686
- "type": "string"
687
- },
688
- {
689
- "type": "number"
690
- }
691
- ]
692
- },
693
- "source": {
694
- "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
695
- "type": "string"
696
- },
697
- "origin": {
698
- "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
699
- "type": "boolean"
700
- },
701
- "data": {
702
- "description": "Original response from external source.",
703
- "type": "object"
704
- },
705
- "doi": {
706
- "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
707
- "type": "string"
708
- },
709
- "url": {
710
- "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
711
- "type": "string"
712
- }
713
- }
714
- },
715
- "src": {
716
- "$schema": "http://json-schema.org/draft-07/schema#",
717
- "title": "file source schema",
718
- "description": "file source with the information inside",
719
- "type": "object",
720
- "required": [
721
- "filename",
722
- "text",
723
- "hash"
724
- ],
725
- "properties": {
726
- "extension": {
727
- "description": "file extension",
728
- "type": "string"
729
- },
730
- "filename": {
731
- "description": "file name without extension",
732
- "type": "string"
733
- },
734
- "text": {
735
- "description": "file content as raw text",
736
- "type": "string"
737
- },
738
- "hash": {
739
- "description": "MD5 hash based on file content",
740
- "type": "string"
741
- }
742
- }
743
- },
744
- "scaledHash": {
745
- "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
746
- "type": "string"
747
- },
748
- "icsdId": {
749
- "description": "Corresponding ICSD id of the material",
750
- "type": "integer"
751
- },
752
- "isNonPeriodic": {
753
- "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
754
- "type": "boolean"
755
- },
756
- "consistencyChecks": {
757
- "type": "array",
758
- "items": {
759
- "$schema": "http://json-schema.org/draft-07/schema#",
760
- "title": "material consistency check schema",
761
- "type": "object",
762
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
763
- "required": [
764
- "key",
765
- "name",
766
- "severity",
767
- "message"
768
- ],
769
- "properties": {
770
- "name": {
771
- "type": "string",
772
- "enum": [
773
- "default",
774
- "atomsTooClose",
775
- "atomsOverlap"
776
- ],
777
- "description": "Name of the consistency check that is performed, which is listed in an enum."
778
- },
779
- "key": {
780
- "type": "string",
781
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
782
- },
783
- "severity": {
784
- "enum": [
785
- "info",
786
- "warning",
787
- "error"
788
- ],
789
- "description": "Severity level of the problem, which is used in UI to differentiate."
790
- },
791
- "message": {
792
- "type": "string",
793
- "description": "Message generated by the consistency check describing the problem."
794
- }
795
- }
796
- }
797
- },
798
- "_id": {
799
- "description": "entity identity",
800
- "type": "string"
801
- },
802
- "slug": {
803
- "description": "entity slug",
804
- "type": "string"
805
- },
806
- "systemName": {
807
- "type": "string"
808
- },
809
- "schemaVersion": {
810
- "description": "entity's schema version. Used to distinct between different schemas.",
811
- "type": "string",
812
- "default": "2022.8.16"
813
- },
814
- "name": {
815
- "description": "entity name",
816
- "type": "string"
817
- },
818
- "isDefault": {
819
- "description": "Identifies that entity is defaultable",
820
- "type": "boolean",
821
- "default": false
822
- },
823
- "metadata": {
824
- "type": "object"
825
- }
826
- }
827
- },
828
- {
829
- "description": "Omit the host material when inferred from another defect (e.g. defect pair)",
830
- "type": "null"
831
- }
832
- ]
833
- },
834
- "use_cartesian_coordinates": {
835
- "description": "Whether to use Cartesian coordinates",
836
- "type": "boolean",
837
- "default": false
838
- },
839
- "isExternal": {
840
- "description": "Whether the defect is external to the host material",
841
- "type": "boolean",
842
- "default": false
843
- }
844
- }
845
- }