@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/material/reusable/stack/stack_of_two_slabs.json DELETED
@@ -1,1033 +0,0 @@
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- {
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- "$id": "material/reusable/stack/stack-of-two-slabs",
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Stack Of Two Slabs Configuration Schema",
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- "description": "Configuration for two slabs stacked on top of each other.",
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- "required": [
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- "stack_slab_configurations"
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- ],
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- "properties": {
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- "stack_slab_configurations": {
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- "minItems": 2,
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- "maxItems": 2,
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- "type": "array",
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- "description": "List of slab configurations for the slabs in the stack",
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- "items": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Slab in Stack Configuration Schema",
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- "description": "Configuration for a slab in a stack with termination",
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- "required": [
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- "slab_configuration",
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- "termination"
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- ],
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- "type": "object",
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- "properties": {
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- "stack_component": {
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- "type": "string",
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- "description": "Component of the stack (e.g., slab1, slab2)"
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- },
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- "distance_to_next_slab": {
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- "type": "number",
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- "description": "Distance to the next slab in the stack, in Angstroms",
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- "default": 3
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- },
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- "slab_configuration": {
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- "$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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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "material schema",
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- "type": "object",
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- "required": [
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- "basis",
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- "lattice"
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- ],
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- "properties": {
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- "formula": {
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- "description": "reduced chemical formula",
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- "type": "string"
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- },
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- "unitCellFormula": {
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- "description": "chemical formula based on the number of atoms of each element in the supercell",
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- "type": "string"
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- },
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- "basis": {
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- "$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",
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- "Xe",
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- "Cs",
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- "Ba",
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- "La",
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- "Ce",
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- "Pr",
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- "Nd",
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- "Pm",
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- "Sm",
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- "Eu",
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- "Gd",
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- "Tb",
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- "Dy",
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- "Ho",
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- "Er",
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- "Tm",
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- "Yb",
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- "Lu",
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- "Hf",
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- "Ta",
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- "W",
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- "Re",
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- "Os",
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- "Ir",
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- "Pt",
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- "Au",
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- "Hg",
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- "Tl",
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- "Pb",
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- "Bi",
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- "Po",
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- "At",
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- "Rn",
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- "Fr",
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- "Ra",
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- "Ac",
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- "Th",
176
- "Pa",
177
- "U",
178
- "Np",
179
- "Pu",
180
- "Am",
181
- "Cm",
182
- "Bk",
183
- "Cf",
184
- "Es",
185
- "Fm",
186
- "Md",
187
- "No",
188
- "Lr",
189
- "Rf",
190
- "Db",
191
- "Sg",
192
- "Bh",
193
- "Hs",
194
- "Mt",
195
- "Ds",
196
- "Rg",
197
- "Cn",
198
- "Nh",
199
- "Fl",
200
- "Mc",
201
- "Lv",
202
- "Ts",
203
- "Og"
204
- ]
205
- },
206
- {
207
- "description": "Extra elements, used for convenience purposed",
208
- "enum": [
209
- "X",
210
- "Vac"
211
- ]
212
- }
213
- ],
214
- "type": "string"
215
- },
216
- "id": {
217
- "description": "integer id of this entry",
218
- "type": "integer"
219
- }
220
- }
221
- }
222
- },
223
- "coordinates": {
224
- "$schema": "http://json-schema.org/draft-07/schema#",
225
- "title": "atomic coordinates schema",
226
- "description": "atomic coordinates schema",
227
- "type": "array",
228
- "items": {
229
- "$schema": "http://json-schema.org/draft-07/schema#",
230
- "title": "atomic coordinate schema",
231
- "description": "coordinate of an atom",
232
- "type": "object",
233
- "required": [
234
- "id",
235
- "value"
236
- ],
237
- "properties": {
238
- "value": {
239
- "$schema": "http://json-schema.org/draft-07/schema#",
240
- "title": "coordinate 3d schema",
241
- "type": "array",
242
- "minItems": 3,
243
- "maxItems": 3,
244
- "description": "value of this entry",
245
- "items": {
246
- "type": "number"
247
- }
248
- },
249
- "id": {
250
- "description": "integer id of this entry",
251
- "type": "integer"
252
- }
253
- }
254
- }
255
- },
256
- "units": {
257
- "$schema": "http://json-schema.org/draft-07/schema#",
258
- "title": "basis units enum",
259
- "enum": [
260
- "crystal",
261
- "cartesian"
262
- ],
263
- "default": "crystal"
264
- },
265
- "labels": {
266
- "$schema": "http://json-schema.org/draft-07/schema#",
267
- "title": "atomic labels schema",
268
- "description": "atomic labels schema",
269
- "type": "array",
270
- "items": {
271
- "$schema": "http://json-schema.org/draft-07/schema#",
272
- "title": "atomic label schema",
273
- "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
274
- "type": "object",
275
- "required": [
276
- "id",
277
- "value"
278
- ],
279
- "properties": {
280
- "value": {
281
- "anyOf": [
282
- {
283
- "type": [
284
- "integer",
285
- "string",
286
- "number"
287
- ]
288
- },
289
- {
290
- "$schema": "http://json-schema.org/draft-07/schema#",
291
- "title": "integer positive single digit",
292
- "type": "integer",
293
- "minimum": 1,
294
- "maximum": 9
295
- }
296
- ],
297
- "description": "value of this entry"
298
- },
299
- "id": {
300
- "description": "integer id of this entry",
301
- "type": "integer"
302
- }
303
- }
304
- }
305
- }
306
- }
307
- },
308
- "lattice": {
309
- "$schema": "http://json-schema.org/draft-07/schema#",
310
- "title": "lattice schema",
311
- "type": "object",
312
- "required": [
313
- "a",
314
- "b",
315
- "c",
316
- "alpha",
317
- "beta",
318
- "gamma"
319
- ],
320
- "properties": {
321
- "a": {
322
- "description": "length of the first lattice vector",
323
- "type": "number"
324
- },
325
- "b": {
326
- "description": "length of the second lattice vector",
327
- "type": "number"
328
- },
329
- "c": {
330
- "description": "length of the third lattice vector",
331
- "type": "number"
332
- },
333
- "alpha": {
334
- "description": "angle between first and second lattice vector",
335
- "type": "number"
336
- },
337
- "beta": {
338
- "description": "angle between second and third lattice vector",
339
- "type": "number"
340
- },
341
- "gamma": {
342
- "description": "angle between first and third lattice vector",
343
- "type": "number"
344
- },
345
- "vectors": {
346
- "$schema": "http://json-schema.org/draft-07/schema#",
347
- "title": "lattice vectors schema",
348
- "type": "object",
349
- "required": [
350
- "a",
351
- "b",
352
- "c"
353
- ],
354
- "properties": {
355
- "a": {
356
- "$schema": "http://json-schema.org/draft-07/schema#",
357
- "title": "vector 3d schema",
358
- "type": "array",
359
- "minItems": 3,
360
- "maxItems": 3,
361
- "items": {
362
- "type": "number"
363
- }
364
- },
365
- "b": {
366
- "$schema": "http://json-schema.org/draft-07/schema#",
367
- "title": "vector 3d schema",
368
- "type": "array",
369
- "minItems": 3,
370
- "maxItems": 3,
371
- "items": {
372
- "type": "number"
373
- }
374
- },
375
- "c": {
376
- "$schema": "http://json-schema.org/draft-07/schema#",
377
- "title": "vector 3d schema",
378
- "type": "array",
379
- "minItems": 3,
380
- "maxItems": 3,
381
- "items": {
382
- "type": "number"
383
- }
384
- },
385
- "alat": {
386
- "description": "lattice parameter for fractional coordinates",
387
- "type": "number",
388
- "default": 1
389
- },
390
- "units": {
391
- "$schema": "http://json-schema.org/draft-07/schema#",
392
- "title": "lattice vectors units enum",
393
- "enum": [
394
- "angstrom",
395
- "bohr"
396
- ],
397
- "default": "angstrom"
398
- }
399
- }
400
- },
401
- "type": {
402
- "$schema": "http://json-schema.org/draft-07/schema#",
403
- "title": "lattice type enum",
404
- "type": "string",
405
- "enum": [
406
- "CUB",
407
- "BCC",
408
- "FCC",
409
- "TET",
410
- "MCL",
411
- "ORC",
412
- "ORCC",
413
- "ORCF",
414
- "ORCI",
415
- "HEX",
416
- "BCT",
417
- "TRI",
418
- "MCLC",
419
- "RHL"
420
- ],
421
- "default": "TRI"
422
- },
423
- "units": {
424
- "$schema": "http://json-schema.org/draft-07/schema#",
425
- "title": "Lattice units schema",
426
- "type": "object",
427
- "default": {
428
- "length": "angstrom",
429
- "angle": "degree"
430
- },
431
- "properties": {
432
- "length": {
433
- "$schema": "http://json-schema.org/draft-07/schema#",
434
- "title": "lattice units length enum",
435
- "enum": [
436
- "angstrom",
437
- "bohr"
438
- ],
439
- "default": "angstrom"
440
- },
441
- "angle": {
442
- "$schema": "http://json-schema.org/draft-07/schema#",
443
- "title": "lattice units angle enum",
444
- "enum": [
445
- "degree",
446
- "radian"
447
- ],
448
- "default": "degree"
449
- }
450
- }
451
- }
452
- }
453
- },
454
- "derivedProperties": {
455
- "$schema": "http://json-schema.org/draft-07/schema#",
456
- "title": "derived properties schema",
457
- "type": "array",
458
- "items": {
459
- "oneOf": [
460
- {
461
- "$schema": "http://json-schema.org/draft-07/schema#",
462
- "title": "volume schema",
463
- "type": "object",
464
- "required": [
465
- "value"
466
- ],
467
- "properties": {
468
- "name": {
469
- "enum": [
470
- "volume"
471
- ]
472
- },
473
- "units": {
474
- "enum": [
475
- "angstrom^3"
476
- ]
477
- },
478
- "value": {
479
- "type": "number"
480
- }
481
- }
482
- },
483
- {
484
- "$schema": "http://json-schema.org/draft-07/schema#",
485
- "title": "density schema",
486
- "type": "object",
487
- "required": [
488
- "value"
489
- ],
490
- "properties": {
491
- "name": {
492
- "enum": [
493
- "density"
494
- ]
495
- },
496
- "units": {
497
- "enum": [
498
- "g/cm^3"
499
- ]
500
- },
501
- "value": {
502
- "type": "number"
503
- }
504
- }
505
- },
506
- {
507
- "$schema": "http://json-schema.org/draft-07/schema#",
508
- "title": "symmetry schema",
509
- "type": "object",
510
- "properties": {
511
- "pointGroupSymbol": {
512
- "description": "point group symbol in Schoenflies notation",
513
- "type": "string"
514
- },
515
- "spaceGroupSymbol": {
516
- "description": "space group symbol in Hermann–Mauguin notation",
517
- "type": "string"
518
- },
519
- "tolerance": {
520
- "type": "object",
521
- "description": "tolerance used for symmetry calculation",
522
- "$schema": "http://json-schema.org/draft-07/schema#",
523
- "title": "scalar schema",
524
- "required": [
525
- "value"
526
- ],
527
- "properties": {
528
- "units": {
529
- "enum": [
530
- "angstrom"
531
- ]
532
- },
533
- "value": {
534
- "type": "number"
535
- }
536
- }
537
- },
538
- "name": {
539
- "enum": [
540
- "symmetry"
541
- ]
542
- }
543
- }
544
- },
545
- {
546
- "$schema": "http://json-schema.org/draft-07/schema#",
547
- "title": "elemental-ratio",
548
- "description": "ration of this element in the compound",
549
- "type": "object",
550
- "required": [
551
- "value"
552
- ],
553
- "properties": {
554
- "name": {
555
- "enum": [
556
- "elemental_ratio"
557
- ]
558
- },
559
- "value": {
560
- "type": "number",
561
- "minimum": 0,
562
- "maximum": 1
563
- },
564
- "element": {
565
- "type": "string",
566
- "description": "the element this ratio is for"
567
- }
568
- }
569
- },
570
- {
571
- "$schema": "http://json-schema.org/draft-07/schema#",
572
- "title": "p_norm",
573
- "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
574
- "type": "object",
575
- "required": [
576
- "value"
577
- ],
578
- "properties": {
579
- "name": {
580
- "enum": [
581
- "p-norm"
582
- ]
583
- },
584
- "degree": {
585
- "type": "integer",
586
- "description": "degree of the dimensionality of the norm"
587
- },
588
- "value": {
589
- "type": "number"
590
- }
591
- }
592
- },
593
- {
594
- "$schema": "http://json-schema.org/draft-07/schema#",
595
- "title": "InChI representation schema",
596
- "type": "object",
597
- "required": [
598
- "value"
599
- ],
600
- "properties": {
601
- "name": {
602
- "enum": [
603
- "inchi"
604
- ]
605
- },
606
- "value": {
607
- "type": "string"
608
- }
609
- }
610
- },
611
- {
612
- "$schema": "http://json-schema.org/draft-07/schema#",
613
- "title": "InChI key representation schema",
614
- "type": "object",
615
- "required": [
616
- "value"
617
- ],
618
- "properties": {
619
- "name": {
620
- "enum": [
621
- "inchi_key"
622
- ]
623
- },
624
- "value": {
625
- "type": "string"
626
- }
627
- }
628
- }
629
- ],
630
- "discriminator": {
631
- "propertyName": "name"
632
- },
633
- "required": [
634
- "name"
635
- ]
636
- }
637
- },
638
- "external": {
639
- "$schema": "http://json-schema.org/draft-07/schema#",
640
- "title": "database source schema",
641
- "description": "information about a database source",
642
- "type": "object",
643
- "required": [
644
- "id",
645
- "source",
646
- "origin"
647
- ],
648
- "properties": {
649
- "id": {
650
- "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
651
- "oneOf": [
652
- {
653
- "type": "string"
654
- },
655
- {
656
- "type": "number"
657
- }
658
- ]
659
- },
660
- "source": {
661
- "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
662
- "type": "string"
663
- },
664
- "origin": {
665
- "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
666
- "type": "boolean"
667
- },
668
- "data": {
669
- "description": "Original response from external source.",
670
- "type": "object"
671
- },
672
- "doi": {
673
- "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
674
- "type": "string"
675
- },
676
- "url": {
677
- "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
678
- "type": "string"
679
- }
680
- }
681
- },
682
- "src": {
683
- "$schema": "http://json-schema.org/draft-07/schema#",
684
- "title": "file source schema",
685
- "description": "file source with the information inside",
686
- "type": "object",
687
- "required": [
688
- "filename",
689
- "text",
690
- "hash"
691
- ],
692
- "properties": {
693
- "extension": {
694
- "description": "file extension",
695
- "type": "string"
696
- },
697
- "filename": {
698
- "description": "file name without extension",
699
- "type": "string"
700
- },
701
- "text": {
702
- "description": "file content as raw text",
703
- "type": "string"
704
- },
705
- "hash": {
706
- "description": "MD5 hash based on file content",
707
- "type": "string"
708
- }
709
- }
710
- },
711
- "scaledHash": {
712
- "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
713
- "type": "string"
714
- },
715
- "icsdId": {
716
- "description": "Corresponding ICSD id of the material",
717
- "type": "integer"
718
- },
719
- "isNonPeriodic": {
720
- "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
721
- "type": "boolean"
722
- },
723
- "consistencyChecks": {
724
- "type": "array",
725
- "items": {
726
- "$schema": "http://json-schema.org/draft-07/schema#",
727
- "title": "material consistency check schema",
728
- "type": "object",
729
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
730
- "required": [
731
- "key",
732
- "name",
733
- "severity",
734
- "message"
735
- ],
736
- "properties": {
737
- "name": {
738
- "type": "string",
739
- "enum": [
740
- "default",
741
- "atomsTooClose",
742
- "atomsOverlap"
743
- ],
744
- "description": "Name of the consistency check that is performed, which is listed in an enum."
745
- },
746
- "key": {
747
- "type": "string",
748
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
749
- },
750
- "severity": {
751
- "enum": [
752
- "info",
753
- "warning",
754
- "error"
755
- ],
756
- "description": "Severity level of the problem, which is used in UI to differentiate."
757
- },
758
- "message": {
759
- "type": "string",
760
- "description": "Message generated by the consistency check describing the problem."
761
- }
762
- }
763
- }
764
- },
765
- "_id": {
766
- "description": "entity identity",
767
- "type": "string"
768
- },
769
- "slug": {
770
- "description": "entity slug",
771
- "type": "string"
772
- },
773
- "systemName": {
774
- "type": "string"
775
- },
776
- "schemaVersion": {
777
- "description": "entity's schema version. Used to distinct between different schemas.",
778
- "type": "string",
779
- "default": "2022.8.16"
780
- },
781
- "name": {
782
- "description": "entity name",
783
- "type": "string"
784
- },
785
- "isDefault": {
786
- "description": "Identifies that entity is defaultable",
787
- "type": "boolean",
788
- "default": false
789
- },
790
- "metadata": {
791
- "type": "object"
792
- }
793
- }
794
- },
795
- "miller_indices": {
796
- "$schema": "http://json-schema.org/draft-07/schema#",
797
- "title": "Miller Indices Schema",
798
- "description": "Miller indices for crystallographic plane designation",
799
- "type": "array",
800
- "minItems": 3,
801
- "maxItems": 3,
802
- "default": [
803
- 0,
804
- 0,
805
- 1
806
- ],
807
- "items": {
808
- "type": "integer"
809
- }
810
- },
811
- "number_of_layers": {
812
- "$schema": "http://json-schema.org/draft-07/schema#",
813
- "title": "Number of Layers Schema",
814
- "description": "Number of atomic layers in a structural component",
815
- "type": "integer",
816
- "minimum": 1,
817
- "default": 1
818
- },
819
- "vacuum": {
820
- "$schema": "http://json-schema.org/draft-07/schema#",
821
- "title": "Vacuum Thickness Schema",
822
- "description": "Vacuum thickness in Angstroms",
823
- "type": "number",
824
- "minimum": 0,
825
- "default": 5
826
- },
827
- "xy_supercell_matrix": {
828
- "$schema": "http://json-schema.org/draft-07/schema#",
829
- "title": "Supercell Matrix 2D Schema",
830
- "description": "Supercell matrix for xy plane transformations",
831
- "type": "array",
832
- "minItems": 2,
833
- "maxItems": 2,
834
- "default": [
835
- [
836
- 1,
837
- 0
838
- ],
839
- [
840
- 0,
841
- 1
842
- ]
843
- ],
844
- "items": {
845
- "type": "array",
846
- "minItems": 2,
847
- "maxItems": 2,
848
- "items": {
849
- "type": "integer"
850
- }
851
- }
852
- },
853
- "use_conventional_cell": {
854
- "title": "Use Conventional Cell",
855
- "description": "Whether to use conventional cell when generating the slab.",
856
- "type": "boolean",
857
- "default": true
858
- },
859
- "use_orthogonal_z": {
860
- "title": "Use Orthogonal Z",
861
- "description": "Whether to make vector c orthogonal to ab plane for the slab cell.",
862
- "type": "boolean",
863
- "default": true
864
- }
865
- }
866
- },
867
- "termination": {
868
- "$schema": "http://json-schema.org/draft-07/schema#",
869
- "title": "Termination Schema",
870
- "description": "Defines a specific termination of a slab",
871
- "type": "object",
872
- "required": [
873
- "chemical_elements",
874
- "space_group_symmetry_label"
875
- ],
876
- "properties": {
877
- "chemical_elements": {
878
- "title": "Chemical Elements",
879
- "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
880
- "type": "string",
881
- "anyOf": [
882
- {
883
- "enum": [
884
- "H",
885
- "He",
886
- "Li",
887
- "Be",
888
- "B",
889
- "C",
890
- "N",
891
- "O",
892
- "F",
893
- "Ne",
894
- "Na",
895
- "Mg",
896
- "Al",
897
- "Si",
898
- "P",
899
- "S",
900
- "Cl",
901
- "Ar",
902
- "K",
903
- "Ca",
904
- "Sc",
905
- "Ti",
906
- "V",
907
- "Cr",
908
- "Mn",
909
- "Fe",
910
- "Co",
911
- "Ni",
912
- "Cu",
913
- "Zn",
914
- "Ga",
915
- "Ge",
916
- "As",
917
- "Se",
918
- "Br",
919
- "Kr",
920
- "Rb",
921
- "Sr",
922
- "Y",
923
- "Zr",
924
- "Nb",
925
- "Mo",
926
- "Tc",
927
- "Ru",
928
- "Rh",
929
- "Pd",
930
- "Ag",
931
- "Cd",
932
- "In",
933
- "Sn",
934
- "Sb",
935
- "Te",
936
- "I",
937
- "Xe",
938
- "Cs",
939
- "Ba",
940
- "La",
941
- "Ce",
942
- "Pr",
943
- "Nd",
944
- "Pm",
945
- "Sm",
946
- "Eu",
947
- "Gd",
948
- "Tb",
949
- "Dy",
950
- "Ho",
951
- "Er",
952
- "Tm",
953
- "Yb",
954
- "Lu",
955
- "Hf",
956
- "Ta",
957
- "W",
958
- "Re",
959
- "Os",
960
- "Ir",
961
- "Pt",
962
- "Au",
963
- "Hg",
964
- "Tl",
965
- "Pb",
966
- "Bi",
967
- "Po",
968
- "At",
969
- "Rn",
970
- "Fr",
971
- "Ra",
972
- "Ac",
973
- "Th",
974
- "Pa",
975
- "U",
976
- "Np",
977
- "Pu",
978
- "Am",
979
- "Cm",
980
- "Bk",
981
- "Cf",
982
- "Es",
983
- "Fm",
984
- "Md",
985
- "No",
986
- "Lr",
987
- "Rf",
988
- "Db",
989
- "Sg",
990
- "Bh",
991
- "Hs",
992
- "Mt",
993
- "Ds",
994
- "Rg",
995
- "Cn",
996
- "Nh",
997
- "Fl",
998
- "Mc",
999
- "Lv",
1000
- "Ts",
1001
- "Og"
1002
- ]
1003
- },
1004
- {
1005
- "type": "string",
1006
- "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
1007
- }
1008
- ]
1009
- },
1010
- "space_group_symmetry_label": {
1011
- "title": "Space Group Symmetry Label",
1012
- "description": "Space group symmetry designation for the termination",
1013
- "type": "string"
1014
- }
1015
- }
1016
- }
1017
- }
1018
- }
1019
- },
1020
- "stacking_direction": {
1021
- "type": "string",
1022
- "description": "The axis along which the slabs are stacked",
1023
- "default": "z",
1024
- "$schema": "http://json-schema.org/draft-07/schema#",
1025
- "title": "Axis Enum",
1026
- "enum": [
1027
- "x",
1028
- "y",
1029
- "z"
1030
- ]
1031
- }
1032
- }
1033
- }