@mat3ra/esse 2025.7.1-0 → 2025.7.29-0

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Files changed (143) hide show
  1. package/README.md +4 -4
  2. package/dist/js/example/core/abstract/vector_2d.json +4 -0
  3. package/dist/js/example/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +693 -0
  4. package/dist/js/example/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +566 -0
  5. package/dist/js/example/materials_category/defective_structures/two_dimensional/adatom/configuration.json +553 -0
  6. package/dist/js/example/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +693 -0
  7. package/dist/js/example/materials_category/defective_structures/two_dimensional/island/configuration.json +841 -0
  8. package/dist/js/example/materials_category/defective_structures/two_dimensional/terrace/configuration.json +846 -0
  9. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +271 -0
  10. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +271 -0
  11. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +271 -0
  12. package/dist/js/example/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +136 -0
  13. package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanoribbon.json +419 -0
  14. package/dist/js/example/materials_category/pristine_structures/two_dimensional/nanotape.json +282 -0
  15. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab.json +1 -11
  16. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +305 -0
  17. package/dist/js/example/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.json +306 -0
  18. package/dist/js/example/materials_category/processed_structures/two_dimensional/passivation/configuration.json +551 -0
  19. package/dist/js/example/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.json +4 -0
  20. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +128 -0
  21. package/dist/js/example/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +138 -0
  22. package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +135 -0
  23. package/dist/js/example/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +145 -0
  24. package/dist/js/example/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +547 -0
  25. package/dist/js/example/materials_category_components/operations/core/combinations/merge.json +1 -1
  26. package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json +131 -0
  27. package/dist/js/schema/core/abstract/vector_2d.json +11 -0
  28. package/dist/js/schema/core/primitive/array_of_2_numbers.json +11 -0
  29. package/dist/js/schema/job.json +14 -0
  30. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +11616 -0
  31. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +11622 -0
  32. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +3517 -0
  33. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +11616 -0
  34. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +5197 -0
  35. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +5214 -0
  36. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +787 -0
  37. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +1722 -0
  38. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +1722 -0
  39. package/dist/js/schema/{materials_category_components/operations/core/combinations/stack_component.json → materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json} +46 -790
  40. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +2734 -0
  41. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +1917 -0
  42. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +1595 -1622
  43. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +1810 -0
  44. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.json +1815 -0
  45. package/dist/js/schema/{materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.json → materials_category/processed_structures/two_dimensional/passivation/configuration.json} +1003 -907
  46. package/dist/js/schema/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.json +12 -0
  47. package/dist/js/schema/materials_category_components/entities/auxiliary/two_dimensional/termination.json +1 -0
  48. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +757 -0
  49. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +936 -0
  50. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +821 -0
  51. package/dist/js/schema/materials_category_components/entities/core/zero_dimensional/vacancy.json +20 -0
  52. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +785 -0
  53. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +1100 -0
  54. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +773 -0
  55. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +18 -18
  56. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +18 -18
  57. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +18 -18
  58. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +17 -18
  59. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +2585 -0
  60. package/dist/js/schema/materials_category_components/operations/core/combinations/enums.json +12 -0
  61. package/dist/js/schema/materials_category_components/operations/core/combinations/merge.json +12 -1627
  62. package/dist/js/schema/materials_category_components/operations/core/combinations/stack.json +3 -1551
  63. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +768 -0
  64. package/dist/js/schema/software/flavor.json +7 -0
  65. package/dist/js/schema/software_directory/ml/unit/execution/evaluate/cross_validate.json +7 -0
  66. package/dist/js/schema/software_directory/ml/unit/execution/initialize.json +7 -0
  67. package/dist/js/schema/software_directory/ml/unit/execution/score.json +7 -0
  68. package/dist/js/schema/software_directory/ml/unit/execution/train.json +7 -0
  69. package/dist/js/schema/software_directory/ml/unit/execution.json +28 -0
  70. package/dist/js/schema/software_directory/modeling/unit/execution.json +7 -0
  71. package/dist/js/schema/software_directory/scripting/unit/execution.json +7 -0
  72. package/dist/js/schema/workflow/subworkflow/unit.json +7 -0
  73. package/dist/js/schema/workflow/subworkflow.json +7 -0
  74. package/dist/js/schema/workflow/unit/execution.json +7 -0
  75. package/dist/js/schema/workflow/unit.json +7 -0
  76. package/dist/js/schema/workflow.json +14 -0
  77. package/dist/js/schemas.json +1 -1
  78. package/dist/js/types.d.ts +31925 -4987
  79. package/example/core/abstract/vector_2d.json +4 -0
  80. package/example/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +18 -0
  81. package/example/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +16 -0
  82. package/example/materials_category/defective_structures/two-dimensional/adatom/configuration.json +24 -0
  83. package/example/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +18 -0
  84. package/example/materials_category/defective_structures/two-dimensional/island/configuration.json +37 -0
  85. package/example/materials_category/defective_structures/two-dimensional/terrace/configuration.json +42 -0
  86. package/example/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +19 -0
  87. package/example/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +21 -0
  88. package/example/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +21 -0
  89. package/example/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +11 -0
  90. package/example/materials_category/pristine_structures/two-dimensional/nanoribbon.json +42 -0
  91. package/example/materials_category/pristine_structures/two-dimensional/nanotape.json +30 -0
  92. package/example/materials_category/pristine_structures/two-dimensional/slab.json +1 -11
  93. package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +55 -0
  94. package/example/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json +56 -0
  95. package/example/materials_category/processed_structures/two-dimensional/passivation/configuration.json +45 -0
  96. package/example/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +2 -0
  97. package/example/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +7 -2
  98. package/example/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +11 -0
  99. package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +8 -0
  100. package/example/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +18 -0
  101. package/example/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +22 -0
  102. package/example/materials_category_components/operations/core/combinations/merge.json +2 -2
  103. package/example/materials_category_components/operations/core/modifications/perturb.json +6 -0
  104. package/package.json +1 -1
  105. package/schema/core/abstract/vector_2d.json +10 -0
  106. package/schema/core/primitive/array_of_2_numbers.json +11 -0
  107. package/schema/materials_category/compound_pristine_structures/two-dimensional/interface/configuration.json +65 -0
  108. package/schema/materials_category/defective_structures/one-dimensional/grain_boundary_linear/configuration.json +34 -0
  109. package/schema/materials_category/defective_structures/two-dimensional/adatom/configuration.json +26 -0
  110. package/schema/materials_category/defective_structures/two-dimensional/grain_boundary_planar/configuration.json +16 -0
  111. package/schema/materials_category/defective_structures/two-dimensional/island/configuration.json +48 -0
  112. package/schema/materials_category/defective_structures/two-dimensional/terrace/configuration.json +55 -0
  113. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/base_configuration.json +30 -0
  114. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/interstitial.json +23 -0
  115. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/substitutional.json +23 -0
  116. package/schema/materials_category/defective_structures/zero-dimensional/point_defect/vacancy.json +23 -0
  117. package/schema/materials_category/manifest.yaml +53 -156
  118. package/schema/materials_category/pristine_structures/two-dimensional/nanoribbon.json +29 -0
  119. package/schema/materials_category/pristine_structures/two-dimensional/nanotape.json +29 -0
  120. package/schema/materials_category/pristine_structures/two-dimensional/slab.json +18 -6
  121. package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell.json +25 -0
  122. package/schema/materials_category/pristine_structures/two-dimensional/slab_strained_supercell_with_gap.json +18 -0
  123. package/schema/materials_category/processed_structures/two-dimensional/passivation/configuration.json +45 -0
  124. package/schema/materials_category_components/entities/auxiliary/one-dimensional/miller_indices_2d.json +13 -0
  125. package/schema/materials_category_components/entities/auxiliary/two-dimensional/termination.json +1 -0
  126. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/crystal_site.json +4 -0
  127. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json +30 -0
  128. package/schema/materials_category_components/entities/auxiliary/zero-dimensional/void_region.json +18 -0
  129. package/schema/materials_category_components/entities/core/zero-dimensional/vacancy.json +20 -0
  130. package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines.json +20 -0
  131. package/schema/materials_category_components/entities/reusable/one-dimensional/crystal_lattice_lines_unique_repeated.json +37 -0
  132. package/schema/materials_category_components/entities/reusable/three-dimensional/crystal_lattice_base.json +20 -0
  133. package/schema/materials_category_components/entities/reusable/two-dimensional/crystal_lattice_planes.json +6 -11
  134. package/schema/materials_category_components/entities/reusable/two-dimensional/slab_stack_configuration.json +32 -0
  135. package/schema/materials_category_components/operations/core/combinations/enums.json +12 -0
  136. package/schema/materials_category_components/operations/core/combinations/merge.json +9 -23
  137. package/schema/materials_category_components/operations/core/combinations/stack.json +3 -5
  138. package/schema/materials_category_components/operations/core/modifications/perturb.json +16 -0
  139. package/schema/software/flavor.json +7 -0
  140. package/dist/js/example/materials_category_components/operations/core/combinations/stack_component.json +0 -128
  141. package/example/materials_category_components/operations/core/combinations/stack_component.json +0 -3
  142. package/schema/materials_category_components/entities/reusable/two-dimensional/slab_unit_cell.json +0 -33
  143. package/schema/materials_category_components/operations/core/combinations/stack_component.json +0 -14
package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json CHANGED
@@ -2,1782 +2,1755 @@
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  "$id": "materials-category/pristine-structures/two-dimensional/slab",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "Slab Configuration Schema",
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- "description": "A slab structure configuration that can optionally include a supercell transformation in the xy plane",
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+ "description": "A slab unit cell consisting of repeated unique atomic layers and vacuum.",
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  "type": "object",
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  "required": [
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  "stack_components",
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  "direction"
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  ],
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  "properties": {
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- "xy_supercell_matrix": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Supercell Matrix 2D Schema",
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- "description": "Supercell matrix for xy plane transformations",
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- "type": "array",
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- "minItems": 2,
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- "maxItems": 2,
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- "default": [
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- [
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- 1,
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- 0
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- ],
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- [
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- 0,
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- 1
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- ]
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- ],
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- "items": {
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- "type": "array",
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- "minItems": 2,
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- "maxItems": 2,
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- "items": {
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- "type": "integer"
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- }
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- }
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- },
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12
  "stack_components": {
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  "type": "array",
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  "minItems": 2,
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- "description": "Components of the slab unit cell: repeated unique atomic layers and vacuum",
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- "items": {
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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": "Atomic Layers Unique Repeated Schema",
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- "description": "Atomic layers unique with an integer number of repetitions, forming a full periodic structure with top layer specified by the termination",
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- "type": "object",
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- "required": [
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- "crystal",
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- "miller_indices",
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- "number_of_repetitions",
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- "termination_top",
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- "use_conventional_cell"
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- ],
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- "properties": {
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- "termination_top": {
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- "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Termination Schema",
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- "description": "Defines a specific termination of a slab",
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- "type": "object",
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- "required": [
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- "chemical_elements",
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- "space_group_symmetry_label"
65
- ],
66
- "properties": {
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- "chemical_elements": {
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- "title": "Chemical Elements",
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- "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
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- "type": "string",
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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",
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- "Pa",
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- "U",
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- "Np",
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- "Pu",
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- "Am",
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- "Cm",
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- "Bk",
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- "Cf",
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- "Es",
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- "Fm",
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- "Md",
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- "No",
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- "Lr",
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- "Rf",
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- "Db",
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- "Sg",
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- "Bh",
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- "Hs",
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- "Mt",
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- "Ds",
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- "Rg",
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- "Cn",
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- "Nh",
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- "Fl",
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- "Mc",
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- "Lv",
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- "Ts",
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- "Og"
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- ]
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- },
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- {
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- "type": "string",
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- "pattern": "^([A-Z][a-z]?[0-9]*)+$"
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- }
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- ]
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- },
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- "space_group_symmetry_label": {
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- "title": "Space Group Symmetry Label",
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- "description": "Space group symmetry designation for the termination",
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- "type": "string"
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- }
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+ "maxItems": 2,
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+ "items": [
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+ {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Atomic Layers Unique Repeated Schema",
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+ "description": "Atomic layers unique with an integer number of repetitions, forming a full periodic structure with top layer specified by the termination",
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+ "type": "object",
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+ "required": [
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+ "crystal",
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+ "miller_indices",
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+ "number_of_repetitions",
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+ "termination_top"
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+ ],
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+ "properties": {
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+ "termination_top": {
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Termination Schema",
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+ "description": "Defines a specific termination of a slab",
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+ "type": "object",
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+ "required": [
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+ "chemical_elements",
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+ "space_group_symmetry_label"
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+ ],
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+ "properties": {
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+ "chemical_elements": {
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+ "title": "Chemical Elements",
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+ "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
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+ "type": "string",
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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",
53
+ "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",
86
+ "Nb",
87
+ "Mo",
88
+ "Tc",
89
+ "Ru",
90
+ "Rh",
91
+ "Pd",
92
+ "Ag",
93
+ "Cd",
94
+ "In",
95
+ "Sn",
96
+ "Sb",
97
+ "Te",
98
+ "I",
99
+ "Xe",
100
+ "Cs",
101
+ "Ba",
102
+ "La",
103
+ "Ce",
104
+ "Pr",
105
+ "Nd",
106
+ "Pm",
107
+ "Sm",
108
+ "Eu",
109
+ "Gd",
110
+ "Tb",
111
+ "Dy",
112
+ "Ho",
113
+ "Er",
114
+ "Tm",
115
+ "Yb",
116
+ "Lu",
117
+ "Hf",
118
+ "Ta",
119
+ "W",
120
+ "Re",
121
+ "Os",
122
+ "Ir",
123
+ "Pt",
124
+ "Au",
125
+ "Hg",
126
+ "Tl",
127
+ "Pb",
128
+ "Bi",
129
+ "Po",
130
+ "At",
131
+ "Rn",
132
+ "Fr",
133
+ "Ra",
134
+ "Ac",
135
+ "Th",
136
+ "Pa",
137
+ "U",
138
+ "Np",
139
+ "Pu",
140
+ "Am",
141
+ "Cm",
142
+ "Bk",
143
+ "Cf",
144
+ "Es",
145
+ "Fm",
146
+ "Md",
147
+ "No",
148
+ "Lr",
149
+ "Rf",
150
+ "Db",
151
+ "Sg",
152
+ "Bh",
153
+ "Hs",
154
+ "Mt",
155
+ "Ds",
156
+ "Rg",
157
+ "Cn",
158
+ "Nh",
159
+ "Fl",
160
+ "Mc",
161
+ "Lv",
162
+ "Ts",
163
+ "Og"
164
+ ]
165
+ },
166
+ {
167
+ "type": "string",
168
+ "description": "A string representing a stoichiometric formula for surface atoms of a plane, e.g. 'SrTiO', 'SrO', 'O2' or 'Hf2O'",
169
+ "pattern": "^([A-Z][a-z]?[0-9]*)+$"
170
+ }
171
+ ]
172
+ },
173
+ "space_group_symmetry_label": {
174
+ "title": "Space Group Symmetry Label",
175
+ "description": "Space group symmetry designation for the termination",
176
+ "type": "string"
205
177
  }
206
- },
207
- "number_of_repetitions": {
208
- "type": "integer",
209
- "minimum": 1,
210
- "description": "Number of repetitions of the unique atomic layers"
211
- },
212
- "crystal": {
213
- "$schema": "http://json-schema.org/draft-07/schema#",
214
- "title": "Crystal Schema",
215
- "description": "A crystal structure, referencing the base material schema",
216
- "type": "object",
217
- "required": [
218
- "basis",
219
- "lattice"
220
- ],
221
- "properties": {
222
- "formula": {
223
- "description": "reduced chemical formula",
224
- "type": "string"
225
- },
226
- "unitCellFormula": {
227
- "description": "chemical formula based on the number of atoms of each element in the supercell",
228
- "type": "string"
229
- },
230
- "basis": {
231
- "$schema": "http://json-schema.org/draft-07/schema#",
232
- "title": "basis schema",
233
- "type": "object",
234
- "required": [
235
- "elements",
236
- "coordinates"
237
- ],
238
- "properties": {
239
- "elements": {
240
- "$schema": "http://json-schema.org/draft-07/schema#",
241
- "title": "atomic elements schema",
242
- "description": "atomic elements schema",
243
- "type": "array",
244
- "items": {
245
- "$schema": "http://json-schema.org/draft-07/schema#",
246
- "title": "atomic element schema",
247
- "description": "chemical element of an atom according to the periodic table",
248
- "type": "object",
249
- "required": [
250
- "id",
251
- "value"
252
- ],
253
- "properties": {
254
- "value": {
255
- "description": "All elements, including extra elements",
256
- "anyOf": [
257
- {
258
- "enum": [
259
- "H",
260
- "He",
261
- "Li",
262
- "Be",
263
- "B",
264
- "C",
265
- "N",
266
- "O",
267
- "F",
268
- "Ne",
269
- "Na",
270
- "Mg",
271
- "Al",
272
- "Si",
273
- "P",
274
- "S",
275
- "Cl",
276
- "Ar",
277
- "K",
278
- "Ca",
279
- "Sc",
280
- "Ti",
281
- "V",
282
- "Cr",
283
- "Mn",
284
- "Fe",
285
- "Co",
286
- "Ni",
287
- "Cu",
288
- "Zn",
289
- "Ga",
290
- "Ge",
291
- "As",
292
- "Se",
293
- "Br",
294
- "Kr",
295
- "Rb",
296
- "Sr",
297
- "Y",
298
- "Zr",
299
- "Nb",
300
- "Mo",
301
- "Tc",
302
- "Ru",
303
- "Rh",
304
- "Pd",
305
- "Ag",
306
- "Cd",
307
- "In",
308
- "Sn",
309
- "Sb",
310
- "Te",
311
- "I",
312
- "Xe",
313
- "Cs",
314
- "Ba",
315
- "La",
316
- "Ce",
317
- "Pr",
318
- "Nd",
319
- "Pm",
320
- "Sm",
321
- "Eu",
322
- "Gd",
323
- "Tb",
324
- "Dy",
325
- "Ho",
326
- "Er",
327
- "Tm",
328
- "Yb",
329
- "Lu",
330
- "Hf",
331
- "Ta",
332
- "W",
333
- "Re",
334
- "Os",
335
- "Ir",
336
- "Pt",
337
- "Au",
338
- "Hg",
339
- "Tl",
340
- "Pb",
341
- "Bi",
342
- "Po",
343
- "At",
344
- "Rn",
345
- "Fr",
346
- "Ra",
347
- "Ac",
348
- "Th",
349
- "Pa",
350
- "U",
351
- "Np",
352
- "Pu",
353
- "Am",
354
- "Cm",
355
- "Bk",
356
- "Cf",
357
- "Es",
358
- "Fm",
359
- "Md",
360
- "No",
361
- "Lr",
362
- "Rf",
363
- "Db",
364
- "Sg",
365
- "Bh",
366
- "Hs",
367
- "Mt",
368
- "Ds",
369
- "Rg",
370
- "Cn",
371
- "Nh",
372
- "Fl",
373
- "Mc",
374
- "Lv",
375
- "Ts",
376
- "Og"
377
- ]
378
- },
379
- {
380
- "description": "Extra elements, used for convenience purposed",
381
- "enum": [
382
- "X",
383
- "Vac"
384
- ]
385
- }
386
- ],
387
- "type": "string"
388
- },
389
- "id": {
390
- "description": "integer id of this entry",
391
- "type": "integer"
392
- }
393
- }
394
- }
395
- },
396
- "coordinates": {
397
- "$schema": "http://json-schema.org/draft-07/schema#",
398
- "title": "atomic coordinates schema",
399
- "description": "atomic coordinates schema",
400
- "type": "array",
401
- "items": {
402
- "$schema": "http://json-schema.org/draft-07/schema#",
403
- "title": "atomic coordinate schema",
404
- "description": "coordinate of an atom",
405
- "type": "object",
406
- "required": [
407
- "id",
408
- "value"
409
- ],
410
- "properties": {
411
- "value": {
412
- "$schema": "http://json-schema.org/draft-07/schema#",
413
- "title": "coordinate 3d schema",
414
- "type": "array",
415
- "minItems": 3,
416
- "maxItems": 3,
417
- "description": "value of this entry",
418
- "items": {
419
- "type": "number"
420
- }
421
- },
422
- "id": {
423
- "description": "integer id of this entry",
424
- "type": "integer"
425
- }
426
- }
427
- }
428
- },
429
- "units": {
178
+ }
179
+ },
180
+ "number_of_repetitions": {
181
+ "type": "integer",
182
+ "minimum": 1,
183
+ "description": "Number of repetitions of the unique atomic layers"
184
+ },
185
+ "miller_indices": {
186
+ "$schema": "http://json-schema.org/draft-07/schema#",
187
+ "title": "Miller Indices Schema",
188
+ "description": "Miller indices [h, k, l] defining crystallographic planes",
189
+ "default": [
190
+ 0,
191
+ 0,
192
+ 1
193
+ ],
194
+ "type": "array",
195
+ "minItems": 3,
196
+ "maxItems": 3,
197
+ "items": {
198
+ "type": "integer"
199
+ }
200
+ },
201
+ "crystal": {
202
+ "$schema": "http://json-schema.org/draft-07/schema#",
203
+ "title": "Crystal Schema",
204
+ "description": "A crystal structure, referencing the base material schema",
205
+ "type": "object",
206
+ "required": [
207
+ "basis",
208
+ "lattice"
209
+ ],
210
+ "properties": {
211
+ "formula": {
212
+ "description": "reduced chemical formula",
213
+ "type": "string"
214
+ },
215
+ "unitCellFormula": {
216
+ "description": "chemical formula based on the number of atoms of each element in the supercell",
217
+ "type": "string"
218
+ },
219
+ "basis": {
220
+ "$schema": "http://json-schema.org/draft-07/schema#",
221
+ "title": "basis schema",
222
+ "type": "object",
223
+ "required": [
224
+ "elements",
225
+ "coordinates"
226
+ ],
227
+ "properties": {
228
+ "elements": {
229
+ "$schema": "http://json-schema.org/draft-07/schema#",
230
+ "title": "atomic elements schema",
231
+ "description": "atomic elements schema",
232
+ "type": "array",
233
+ "items": {
430
234
  "$schema": "http://json-schema.org/draft-07/schema#",
431
- "title": "basis units enum",
432
- "enum": [
433
- "crystal",
434
- "cartesian"
235
+ "title": "atomic element schema",
236
+ "description": "chemical element of an atom according to the periodic table",
237
+ "type": "object",
238
+ "required": [
239
+ "id",
240
+ "value"
435
241
  ],
436
- "default": "crystal"
437
- },
438
- "labels": {
439
- "$schema": "http://json-schema.org/draft-07/schema#",
440
- "title": "atomic labels schema",
441
- "description": "atomic labels schema",
442
- "type": "array",
443
- "items": {
444
- "$schema": "http://json-schema.org/draft-07/schema#",
445
- "title": "atomic label schema",
446
- "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
447
- "type": "object",
448
- "required": [
449
- "id",
450
- "value"
451
- ],
452
- "properties": {
453
- "value": {
454
- "anyOf": [
455
- {
456
- "type": [
457
- "integer",
458
- "string",
459
- "number"
460
- ]
461
- },
462
- {
463
- "$schema": "http://json-schema.org/draft-07/schema#",
464
- "title": "integer positive single digit",
465
- "type": "integer",
466
- "minimum": 1,
467
- "maximum": 9
468
- }
469
- ],
470
- "description": "value of this entry"
471
- },
472
- "id": {
473
- "description": "integer id of this entry",
474
- "type": "integer"
475
- }
242
+ "properties": {
243
+ "value": {
244
+ "description": "All elements, including extra elements",
245
+ "anyOf": [
246
+ {
247
+ "enum": [
248
+ "H",
249
+ "He",
250
+ "Li",
251
+ "Be",
252
+ "B",
253
+ "C",
254
+ "N",
255
+ "O",
256
+ "F",
257
+ "Ne",
258
+ "Na",
259
+ "Mg",
260
+ "Al",
261
+ "Si",
262
+ "P",
263
+ "S",
264
+ "Cl",
265
+ "Ar",
266
+ "K",
267
+ "Ca",
268
+ "Sc",
269
+ "Ti",
270
+ "V",
271
+ "Cr",
272
+ "Mn",
273
+ "Fe",
274
+ "Co",
275
+ "Ni",
276
+ "Cu",
277
+ "Zn",
278
+ "Ga",
279
+ "Ge",
280
+ "As",
281
+ "Se",
282
+ "Br",
283
+ "Kr",
284
+ "Rb",
285
+ "Sr",
286
+ "Y",
287
+ "Zr",
288
+ "Nb",
289
+ "Mo",
290
+ "Tc",
291
+ "Ru",
292
+ "Rh",
293
+ "Pd",
294
+ "Ag",
295
+ "Cd",
296
+ "In",
297
+ "Sn",
298
+ "Sb",
299
+ "Te",
300
+ "I",
301
+ "Xe",
302
+ "Cs",
303
+ "Ba",
304
+ "La",
305
+ "Ce",
306
+ "Pr",
307
+ "Nd",
308
+ "Pm",
309
+ "Sm",
310
+ "Eu",
311
+ "Gd",
312
+ "Tb",
313
+ "Dy",
314
+ "Ho",
315
+ "Er",
316
+ "Tm",
317
+ "Yb",
318
+ "Lu",
319
+ "Hf",
320
+ "Ta",
321
+ "W",
322
+ "Re",
323
+ "Os",
324
+ "Ir",
325
+ "Pt",
326
+ "Au",
327
+ "Hg",
328
+ "Tl",
329
+ "Pb",
330
+ "Bi",
331
+ "Po",
332
+ "At",
333
+ "Rn",
334
+ "Fr",
335
+ "Ra",
336
+ "Ac",
337
+ "Th",
338
+ "Pa",
339
+ "U",
340
+ "Np",
341
+ "Pu",
342
+ "Am",
343
+ "Cm",
344
+ "Bk",
345
+ "Cf",
346
+ "Es",
347
+ "Fm",
348
+ "Md",
349
+ "No",
350
+ "Lr",
351
+ "Rf",
352
+ "Db",
353
+ "Sg",
354
+ "Bh",
355
+ "Hs",
356
+ "Mt",
357
+ "Ds",
358
+ "Rg",
359
+ "Cn",
360
+ "Nh",
361
+ "Fl",
362
+ "Mc",
363
+ "Lv",
364
+ "Ts",
365
+ "Og"
366
+ ]
367
+ },
368
+ {
369
+ "description": "Extra elements, used for convenience purposed",
370
+ "enum": [
371
+ "X",
372
+ "Vac"
373
+ ]
374
+ }
375
+ ],
376
+ "type": "string"
377
+ },
378
+ "id": {
379
+ "description": "integer id of this entry",
380
+ "type": "integer"
476
381
  }
477
382
  }
478
383
  }
479
- }
480
- },
481
- "lattice": {
482
- "$schema": "http://json-schema.org/draft-07/schema#",
483
- "title": "lattice schema",
484
- "type": "object",
485
- "required": [
486
- "a",
487
- "b",
488
- "c",
489
- "alpha",
490
- "beta",
491
- "gamma"
492
- ],
493
- "properties": {
494
- "a": {
495
- "description": "length of the first lattice vector",
496
- "type": "number"
497
- },
498
- "b": {
499
- "description": "length of the second lattice vector",
500
- "type": "number"
501
- },
502
- "c": {
503
- "description": "length of the third lattice vector",
504
- "type": "number"
505
- },
506
- "alpha": {
507
- "description": "angle between first and second lattice vector",
508
- "type": "number"
509
- },
510
- "beta": {
511
- "description": "angle between second and third lattice vector",
512
- "type": "number"
513
- },
514
- "gamma": {
515
- "description": "angle between first and third lattice vector",
516
- "type": "number"
517
- },
518
- "vectors": {
384
+ },
385
+ "coordinates": {
386
+ "$schema": "http://json-schema.org/draft-07/schema#",
387
+ "title": "atomic coordinates schema",
388
+ "description": "atomic coordinates schema",
389
+ "type": "array",
390
+ "items": {
519
391
  "$schema": "http://json-schema.org/draft-07/schema#",
520
- "title": "lattice vectors schema",
392
+ "title": "atomic coordinate schema",
393
+ "description": "coordinate of an atom",
521
394
  "type": "object",
522
395
  "required": [
523
- "a",
524
- "b",
525
- "c"
396
+ "id",
397
+ "value"
526
398
  ],
527
399
  "properties": {
528
- "a": {
529
- "$schema": "http://json-schema.org/draft-07/schema#",
530
- "title": "vector 3d schema",
531
- "type": "array",
532
- "minItems": 3,
533
- "maxItems": 3,
534
- "items": {
535
- "type": "number"
536
- }
537
- },
538
- "b": {
400
+ "value": {
539
401
  "$schema": "http://json-schema.org/draft-07/schema#",
540
- "title": "vector 3d schema",
402
+ "title": "coordinate 3d schema",
541
403
  "type": "array",
542
404
  "minItems": 3,
543
405
  "maxItems": 3,
406
+ "description": "value of this entry",
544
407
  "items": {
545
408
  "type": "number"
546
409
  }
547
410
  },
548
- "c": {
549
- "$schema": "http://json-schema.org/draft-07/schema#",
550
- "title": "vector 3d schema",
551
- "type": "array",
552
- "minItems": 3,
553
- "maxItems": 3,
554
- "items": {
555
- "type": "number"
556
- }
557
- },
558
- "alat": {
559
- "description": "lattice parameter for fractional coordinates",
560
- "type": "number",
561
- "default": 1
562
- },
563
- "units": {
564
- "$schema": "http://json-schema.org/draft-07/schema#",
565
- "title": "lattice vectors units enum",
566
- "enum": [
567
- "angstrom",
568
- "bohr"
569
- ],
570
- "default": "angstrom"
411
+ "id": {
412
+ "description": "integer id of this entry",
413
+ "type": "integer"
571
414
  }
572
415
  }
573
- },
574
- "type": {
575
- "$schema": "http://json-schema.org/draft-07/schema#",
576
- "title": "lattice type enum",
577
- "type": "string",
578
- "enum": [
579
- "CUB",
580
- "BCC",
581
- "FCC",
582
- "TET",
583
- "MCL",
584
- "ORC",
585
- "ORCC",
586
- "ORCF",
587
- "ORCI",
588
- "HEX",
589
- "BCT",
590
- "TRI",
591
- "MCLC",
592
- "RHL"
593
- ],
594
- "default": "TRI"
595
- },
596
- "units": {
416
+ }
417
+ },
418
+ "units": {
419
+ "$schema": "http://json-schema.org/draft-07/schema#",
420
+ "title": "basis units enum",
421
+ "enum": [
422
+ "crystal",
423
+ "cartesian"
424
+ ],
425
+ "default": "crystal"
426
+ },
427
+ "labels": {
428
+ "$schema": "http://json-schema.org/draft-07/schema#",
429
+ "title": "atomic labels schema",
430
+ "description": "atomic labels schema",
431
+ "type": "array",
432
+ "items": {
597
433
  "$schema": "http://json-schema.org/draft-07/schema#",
598
- "title": "Lattice units schema",
434
+ "title": "atomic label schema",
435
+ "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
599
436
  "type": "object",
600
- "default": {
601
- "length": "angstrom",
602
- "angle": "degree"
603
- },
437
+ "required": [
438
+ "id",
439
+ "value"
440
+ ],
604
441
  "properties": {
605
- "length": {
606
- "$schema": "http://json-schema.org/draft-07/schema#",
607
- "title": "lattice units length enum",
608
- "enum": [
609
- "angstrom",
610
- "bohr"
442
+ "value": {
443
+ "anyOf": [
444
+ {
445
+ "type": [
446
+ "integer",
447
+ "string",
448
+ "number"
449
+ ]
450
+ },
451
+ {
452
+ "$schema": "http://json-schema.org/draft-07/schema#",
453
+ "title": "integer positive single digit",
454
+ "type": "integer",
455
+ "minimum": 1,
456
+ "maximum": 9
457
+ }
611
458
  ],
612
- "default": "angstrom"
459
+ "description": "value of this entry"
613
460
  },
614
- "angle": {
615
- "$schema": "http://json-schema.org/draft-07/schema#",
616
- "title": "lattice units angle enum",
617
- "enum": [
618
- "degree",
619
- "radian"
620
- ],
621
- "default": "degree"
461
+ "id": {
462
+ "description": "integer id of this entry",
463
+ "type": "integer"
622
464
  }
623
465
  }
624
466
  }
625
467
  }
626
- },
627
- "derivedProperties": {
628
- "$schema": "http://json-schema.org/draft-07/schema#",
629
- "title": "derived properties schema",
630
- "type": "array",
631
- "items": {
632
- "oneOf": [
633
- {
468
+ }
469
+ },
470
+ "lattice": {
471
+ "$schema": "http://json-schema.org/draft-07/schema#",
472
+ "title": "lattice schema",
473
+ "type": "object",
474
+ "required": [
475
+ "a",
476
+ "b",
477
+ "c",
478
+ "alpha",
479
+ "beta",
480
+ "gamma"
481
+ ],
482
+ "properties": {
483
+ "a": {
484
+ "description": "length of the first lattice vector",
485
+ "type": "number"
486
+ },
487
+ "b": {
488
+ "description": "length of the second lattice vector",
489
+ "type": "number"
490
+ },
491
+ "c": {
492
+ "description": "length of the third lattice vector",
493
+ "type": "number"
494
+ },
495
+ "alpha": {
496
+ "description": "angle between first and second lattice vector",
497
+ "type": "number"
498
+ },
499
+ "beta": {
500
+ "description": "angle between second and third lattice vector",
501
+ "type": "number"
502
+ },
503
+ "gamma": {
504
+ "description": "angle between first and third lattice vector",
505
+ "type": "number"
506
+ },
507
+ "vectors": {
508
+ "$schema": "http://json-schema.org/draft-07/schema#",
509
+ "title": "lattice vectors schema",
510
+ "type": "object",
511
+ "required": [
512
+ "a",
513
+ "b",
514
+ "c"
515
+ ],
516
+ "properties": {
517
+ "a": {
634
518
  "$schema": "http://json-schema.org/draft-07/schema#",
635
- "title": "volume schema",
636
- "type": "object",
637
- "required": [
638
- "value"
639
- ],
640
- "properties": {
641
- "name": {
642
- "enum": [
643
- "volume"
644
- ]
645
- },
646
- "units": {
647
- "enum": [
648
- "angstrom^3"
649
- ]
650
- },
651
- "value": {
652
- "type": "number"
653
- }
519
+ "title": "vector 3d schema",
520
+ "type": "array",
521
+ "minItems": 3,
522
+ "maxItems": 3,
523
+ "items": {
524
+ "type": "number"
654
525
  }
655
526
  },
656
- {
527
+ "b": {
657
528
  "$schema": "http://json-schema.org/draft-07/schema#",
658
- "title": "density schema",
659
- "type": "object",
660
- "required": [
661
- "value"
662
- ],
663
- "properties": {
664
- "name": {
665
- "enum": [
666
- "density"
667
- ]
668
- },
669
- "units": {
670
- "enum": [
671
- "g/cm^3"
672
- ]
673
- },
674
- "value": {
675
- "type": "number"
676
- }
529
+ "title": "vector 3d schema",
530
+ "type": "array",
531
+ "minItems": 3,
532
+ "maxItems": 3,
533
+ "items": {
534
+ "type": "number"
677
535
  }
678
536
  },
679
- {
537
+ "c": {
680
538
  "$schema": "http://json-schema.org/draft-07/schema#",
681
- "title": "symmetry schema",
682
- "type": "object",
683
- "properties": {
684
- "pointGroupSymbol": {
685
- "description": "point group symbol in Schoenflies notation",
686
- "type": "string"
687
- },
688
- "spaceGroupSymbol": {
689
- "description": "space group symbol in Hermann–Mauguin notation",
690
- "type": "string"
691
- },
692
- "tolerance": {
693
- "type": "object",
694
- "description": "tolerance used for symmetry calculation",
695
- "$schema": "http://json-schema.org/draft-07/schema#",
696
- "title": "scalar schema",
697
- "required": [
698
- "value"
699
- ],
700
- "properties": {
701
- "units": {
702
- "enum": [
703
- "angstrom"
704
- ]
705
- },
706
- "value": {
707
- "type": "number"
708
- }
709
- }
710
- },
711
- "name": {
712
- "enum": [
713
- "symmetry"
714
- ]
715
- }
539
+ "title": "vector 3d schema",
540
+ "type": "array",
541
+ "minItems": 3,
542
+ "maxItems": 3,
543
+ "items": {
544
+ "type": "number"
716
545
  }
717
546
  },
718
- {
719
- "$schema": "http://json-schema.org/draft-07/schema#",
720
- "title": "elemental-ratio",
721
- "description": "ration of this element in the compound",
722
- "type": "object",
723
- "required": [
724
- "value"
725
- ],
726
- "properties": {
727
- "name": {
728
- "enum": [
729
- "elemental_ratio"
730
- ]
731
- },
732
- "value": {
733
- "type": "number",
734
- "minimum": 0,
735
- "maximum": 1
736
- },
737
- "element": {
738
- "type": "string",
739
- "description": "the element this ratio is for"
740
- }
741
- }
547
+ "alat": {
548
+ "description": "lattice parameter for fractional coordinates",
549
+ "type": "number",
550
+ "default": 1
742
551
  },
743
- {
552
+ "units": {
744
553
  "$schema": "http://json-schema.org/draft-07/schema#",
745
- "title": "p_norm",
746
- "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
747
- "type": "object",
748
- "required": [
749
- "value"
554
+ "title": "lattice vectors units enum",
555
+ "enum": [
556
+ "angstrom",
557
+ "bohr"
750
558
  ],
751
- "properties": {
752
- "name": {
753
- "enum": [
754
- "p-norm"
755
- ]
756
- },
757
- "degree": {
758
- "type": "integer",
759
- "description": "degree of the dimensionality of the norm"
760
- },
761
- "value": {
762
- "type": "number"
763
- }
764
- }
765
- },
766
- {
559
+ "default": "angstrom"
560
+ }
561
+ }
562
+ },
563
+ "type": {
564
+ "$schema": "http://json-schema.org/draft-07/schema#",
565
+ "title": "lattice type enum",
566
+ "type": "string",
567
+ "enum": [
568
+ "CUB",
569
+ "BCC",
570
+ "FCC",
571
+ "TET",
572
+ "MCL",
573
+ "ORC",
574
+ "ORCC",
575
+ "ORCF",
576
+ "ORCI",
577
+ "HEX",
578
+ "BCT",
579
+ "TRI",
580
+ "MCLC",
581
+ "RHL"
582
+ ],
583
+ "default": "TRI"
584
+ },
585
+ "units": {
586
+ "$schema": "http://json-schema.org/draft-07/schema#",
587
+ "title": "Lattice units schema",
588
+ "type": "object",
589
+ "default": {
590
+ "length": "angstrom",
591
+ "angle": "degree"
592
+ },
593
+ "properties": {
594
+ "length": {
767
595
  "$schema": "http://json-schema.org/draft-07/schema#",
768
- "title": "InChI representation schema",
769
- "type": "object",
770
- "required": [
771
- "value"
596
+ "title": "lattice units length enum",
597
+ "enum": [
598
+ "angstrom",
599
+ "bohr"
772
600
  ],
773
- "properties": {
774
- "name": {
775
- "enum": [
776
- "inchi"
777
- ]
778
- },
779
- "value": {
780
- "type": "string"
781
- }
782
- }
601
+ "default": "angstrom"
783
602
  },
784
- {
603
+ "angle": {
785
604
  "$schema": "http://json-schema.org/draft-07/schema#",
786
- "title": "InChI key representation schema",
787
- "type": "object",
788
- "required": [
789
- "value"
605
+ "title": "lattice units angle enum",
606
+ "enum": [
607
+ "degree",
608
+ "radian"
790
609
  ],
791
- "properties": {
792
- "name": {
793
- "enum": [
794
- "inchi_key"
795
- ]
796
- },
797
- "value": {
798
- "type": "string"
799
- }
610
+ "default": "degree"
611
+ }
612
+ }
613
+ }
614
+ }
615
+ },
616
+ "derivedProperties": {
617
+ "$schema": "http://json-schema.org/draft-07/schema#",
618
+ "title": "derived properties schema",
619
+ "type": "array",
620
+ "items": {
621
+ "oneOf": [
622
+ {
623
+ "$schema": "http://json-schema.org/draft-07/schema#",
624
+ "title": "volume schema",
625
+ "type": "object",
626
+ "required": [
627
+ "value"
628
+ ],
629
+ "properties": {
630
+ "name": {
631
+ "enum": [
632
+ "volume"
633
+ ]
634
+ },
635
+ "units": {
636
+ "enum": [
637
+ "angstrom^3"
638
+ ]
639
+ },
640
+ "value": {
641
+ "type": "number"
800
642
  }
801
643
  }
802
- ],
803
- "discriminator": {
804
- "propertyName": "name"
805
644
  },
806
- "required": [
807
- "name"
808
- ]
809
- }
810
- },
811
- "external": {
812
- "$schema": "http://json-schema.org/draft-07/schema#",
813
- "title": "database source schema",
814
- "description": "information about a database source",
815
- "type": "object",
816
- "required": [
817
- "id",
818
- "source",
819
- "origin"
820
- ],
821
- "properties": {
822
- "id": {
823
- "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",
824
- "oneOf": [
825
- {
826
- "type": "string"
645
+ {
646
+ "$schema": "http://json-schema.org/draft-07/schema#",
647
+ "title": "density schema",
648
+ "type": "object",
649
+ "required": [
650
+ "value"
651
+ ],
652
+ "properties": {
653
+ "name": {
654
+ "enum": [
655
+ "density"
656
+ ]
827
657
  },
828
- {
658
+ "units": {
659
+ "enum": [
660
+ "g/cm^3"
661
+ ]
662
+ },
663
+ "value": {
829
664
  "type": "number"
830
665
  }
831
- ]
666
+ }
832
667
  },
833
- "source": {
834
- "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
835
- "type": "string"
668
+ {
669
+ "$schema": "http://json-schema.org/draft-07/schema#",
670
+ "title": "symmetry schema",
671
+ "type": "object",
672
+ "properties": {
673
+ "pointGroupSymbol": {
674
+ "description": "point group symbol in Schoenflies notation",
675
+ "type": "string"
676
+ },
677
+ "spaceGroupSymbol": {
678
+ "description": "space group symbol in Hermann–Mauguin notation",
679
+ "type": "string"
680
+ },
681
+ "tolerance": {
682
+ "type": "object",
683
+ "description": "tolerance used for symmetry calculation",
684
+ "$schema": "http://json-schema.org/draft-07/schema#",
685
+ "title": "scalar schema",
686
+ "required": [
687
+ "value"
688
+ ],
689
+ "properties": {
690
+ "units": {
691
+ "enum": [
692
+ "angstrom"
693
+ ]
694
+ },
695
+ "value": {
696
+ "type": "number"
697
+ }
698
+ }
699
+ },
700
+ "name": {
701
+ "enum": [
702
+ "symmetry"
703
+ ]
704
+ }
705
+ }
836
706
  },
837
- "origin": {
838
- "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
839
- "type": "boolean"
707
+ {
708
+ "$schema": "http://json-schema.org/draft-07/schema#",
709
+ "title": "elemental-ratio",
710
+ "description": "ration of this element in the compound",
711
+ "type": "object",
712
+ "required": [
713
+ "value"
714
+ ],
715
+ "properties": {
716
+ "name": {
717
+ "enum": [
718
+ "elemental_ratio"
719
+ ]
720
+ },
721
+ "value": {
722
+ "type": "number",
723
+ "minimum": 0,
724
+ "maximum": 1
725
+ },
726
+ "element": {
727
+ "type": "string",
728
+ "description": "the element this ratio is for"
729
+ }
730
+ }
840
731
  },
841
- "data": {
842
- "description": "Original response from external source.",
843
- "type": "object"
732
+ {
733
+ "$schema": "http://json-schema.org/draft-07/schema#",
734
+ "title": "p_norm",
735
+ "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
736
+ "type": "object",
737
+ "required": [
738
+ "value"
739
+ ],
740
+ "properties": {
741
+ "name": {
742
+ "enum": [
743
+ "p-norm"
744
+ ]
745
+ },
746
+ "degree": {
747
+ "type": "integer",
748
+ "description": "degree of the dimensionality of the norm"
749
+ },
750
+ "value": {
751
+ "type": "number"
752
+ }
753
+ }
844
754
  },
845
- "doi": {
846
- "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
847
- "type": "string"
755
+ {
756
+ "$schema": "http://json-schema.org/draft-07/schema#",
757
+ "title": "InChI representation schema",
758
+ "type": "object",
759
+ "required": [
760
+ "value"
761
+ ],
762
+ "properties": {
763
+ "name": {
764
+ "enum": [
765
+ "inchi"
766
+ ]
767
+ },
768
+ "value": {
769
+ "type": "string"
770
+ }
771
+ }
848
772
  },
849
- "url": {
850
- "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",
851
- "type": "string"
773
+ {
774
+ "$schema": "http://json-schema.org/draft-07/schema#",
775
+ "title": "InChI key representation schema",
776
+ "type": "object",
777
+ "required": [
778
+ "value"
779
+ ],
780
+ "properties": {
781
+ "name": {
782
+ "enum": [
783
+ "inchi_key"
784
+ ]
785
+ },
786
+ "value": {
787
+ "type": "string"
788
+ }
789
+ }
852
790
  }
791
+ ],
792
+ "discriminator": {
793
+ "propertyName": "name"
794
+ },
795
+ "required": [
796
+ "name"
797
+ ]
798
+ }
799
+ },
800
+ "external": {
801
+ "$schema": "http://json-schema.org/draft-07/schema#",
802
+ "title": "database source schema",
803
+ "description": "information about a database source",
804
+ "type": "object",
805
+ "required": [
806
+ "id",
807
+ "source",
808
+ "origin"
809
+ ],
810
+ "properties": {
811
+ "id": {
812
+ "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",
813
+ "oneOf": [
814
+ {
815
+ "type": "string"
816
+ },
817
+ {
818
+ "type": "number"
819
+ }
820
+ ]
821
+ },
822
+ "source": {
823
+ "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
824
+ "type": "string"
825
+ },
826
+ "origin": {
827
+ "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).",
828
+ "type": "boolean"
829
+ },
830
+ "data": {
831
+ "description": "Original response from external source.",
832
+ "type": "object"
833
+ },
834
+ "doi": {
835
+ "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
836
+ "type": "string"
837
+ },
838
+ "url": {
839
+ "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",
840
+ "type": "string"
853
841
  }
854
- },
855
- "src": {
842
+ }
843
+ },
844
+ "src": {
845
+ "$schema": "http://json-schema.org/draft-07/schema#",
846
+ "title": "file source schema",
847
+ "description": "file source with the information inside",
848
+ "type": "object",
849
+ "required": [
850
+ "filename",
851
+ "text",
852
+ "hash"
853
+ ],
854
+ "properties": {
855
+ "extension": {
856
+ "description": "file extension",
857
+ "type": "string"
858
+ },
859
+ "filename": {
860
+ "description": "file name without extension",
861
+ "type": "string"
862
+ },
863
+ "text": {
864
+ "description": "file content as raw text",
865
+ "type": "string"
866
+ },
867
+ "hash": {
868
+ "description": "MD5 hash based on file content",
869
+ "type": "string"
870
+ }
871
+ }
872
+ },
873
+ "scaledHash": {
874
+ "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
875
+ "type": "string"
876
+ },
877
+ "icsdId": {
878
+ "description": "Corresponding ICSD id of the material",
879
+ "type": "integer"
880
+ },
881
+ "isNonPeriodic": {
882
+ "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
883
+ "type": "boolean"
884
+ },
885
+ "consistencyChecks": {
886
+ "type": "array",
887
+ "items": {
856
888
  "$schema": "http://json-schema.org/draft-07/schema#",
857
- "title": "file source schema",
858
- "description": "file source with the information inside",
889
+ "title": "material consistency check schema",
859
890
  "type": "object",
891
+ "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.",
860
892
  "required": [
861
- "filename",
862
- "text",
863
- "hash"
893
+ "key",
894
+ "name",
895
+ "severity",
896
+ "message"
864
897
  ],
865
898
  "properties": {
866
- "extension": {
867
- "description": "file extension",
868
- "type": "string"
899
+ "name": {
900
+ "type": "string",
901
+ "enum": [
902
+ "default",
903
+ "atomsTooClose",
904
+ "atomsOverlap"
905
+ ],
906
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
869
907
  },
870
- "filename": {
871
- "description": "file name without extension",
872
- "type": "string"
908
+ "key": {
909
+ "type": "string",
910
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
873
911
  },
874
- "text": {
875
- "description": "file content as raw text",
876
- "type": "string"
912
+ "severity": {
913
+ "enum": [
914
+ "info",
915
+ "warning",
916
+ "error"
917
+ ],
918
+ "description": "Severity level of the problem, which is used in UI to differentiate."
877
919
  },
878
- "hash": {
879
- "description": "MD5 hash based on file content",
880
- "type": "string"
920
+ "message": {
921
+ "type": "string",
922
+ "description": "Message generated by the consistency check describing the problem."
923
+ }
924
+ }
925
+ }
926
+ },
927
+ "_id": {
928
+ "description": "entity identity",
929
+ "type": "string"
930
+ },
931
+ "slug": {
932
+ "description": "entity slug",
933
+ "type": "string"
934
+ },
935
+ "systemName": {
936
+ "type": "string"
937
+ },
938
+ "schemaVersion": {
939
+ "description": "entity's schema version. Used to distinct between different schemas.",
940
+ "type": "string",
941
+ "default": "2022.8.16"
942
+ },
943
+ "name": {
944
+ "description": "entity name",
945
+ "type": "string"
946
+ },
947
+ "isDefault": {
948
+ "description": "Identifies that entity is defaultable",
949
+ "type": "boolean",
950
+ "default": false
951
+ },
952
+ "metadata": {
953
+ "type": "object"
954
+ }
955
+ }
956
+ },
957
+ "use_conventional_cell": {
958
+ "type": "boolean",
959
+ "description": "Use the conventional cell for the crystal structure",
960
+ "default": true
961
+ }
962
+ }
963
+ },
964
+ {
965
+ "$schema": "http://json-schema.org/draft-07/schema#",
966
+ "title": "Vacuum Configuration Schema",
967
+ "description": "A vacuum slab that breaks periodicity in a specified direction",
968
+ "type": "object",
969
+ "required": [
970
+ "direction",
971
+ "size",
972
+ "crystal"
973
+ ],
974
+ "properties": {
975
+ "direction": {
976
+ "$schema": "http://json-schema.org/draft-07/schema#",
977
+ "title": "Axis Enum",
978
+ "type": "string",
979
+ "description": "Enum for axis types",
980
+ "enum": [
981
+ "x",
982
+ "y",
983
+ "z"
984
+ ]
985
+ },
986
+ "size": {
987
+ "type": "number",
988
+ "description": "Size of the vacuum slab in angstroms",
989
+ "minimum": 0,
990
+ "default": 10
991
+ },
992
+ "crystal": {
993
+ "$schema": "http://json-schema.org/draft-07/schema#",
994
+ "title": "Crystal Schema",
995
+ "description": "A crystal structure, referencing the base material schema",
996
+ "type": "object",
997
+ "required": [
998
+ "basis",
999
+ "lattice"
1000
+ ],
1001
+ "properties": {
1002
+ "formula": {
1003
+ "description": "reduced chemical formula",
1004
+ "type": "string"
1005
+ },
1006
+ "unitCellFormula": {
1007
+ "description": "chemical formula based on the number of atoms of each element in the supercell",
1008
+ "type": "string"
1009
+ },
1010
+ "basis": {
1011
+ "$schema": "http://json-schema.org/draft-07/schema#",
1012
+ "title": "basis schema",
1013
+ "type": "object",
1014
+ "required": [
1015
+ "elements",
1016
+ "coordinates"
1017
+ ],
1018
+ "properties": {
1019
+ "elements": {
1020
+ "$schema": "http://json-schema.org/draft-07/schema#",
1021
+ "title": "atomic elements schema",
1022
+ "description": "atomic elements schema",
1023
+ "type": "array",
1024
+ "items": {
1025
+ "$schema": "http://json-schema.org/draft-07/schema#",
1026
+ "title": "atomic element schema",
1027
+ "description": "chemical element of an atom according to the periodic table",
1028
+ "type": "object",
1029
+ "required": [
1030
+ "id",
1031
+ "value"
1032
+ ],
1033
+ "properties": {
1034
+ "value": {
1035
+ "description": "All elements, including extra elements",
1036
+ "anyOf": [
1037
+ {
1038
+ "enum": [
1039
+ "H",
1040
+ "He",
1041
+ "Li",
1042
+ "Be",
1043
+ "B",
1044
+ "C",
1045
+ "N",
1046
+ "O",
1047
+ "F",
1048
+ "Ne",
1049
+ "Na",
1050
+ "Mg",
1051
+ "Al",
1052
+ "Si",
1053
+ "P",
1054
+ "S",
1055
+ "Cl",
1056
+ "Ar",
1057
+ "K",
1058
+ "Ca",
1059
+ "Sc",
1060
+ "Ti",
1061
+ "V",
1062
+ "Cr",
1063
+ "Mn",
1064
+ "Fe",
1065
+ "Co",
1066
+ "Ni",
1067
+ "Cu",
1068
+ "Zn",
1069
+ "Ga",
1070
+ "Ge",
1071
+ "As",
1072
+ "Se",
1073
+ "Br",
1074
+ "Kr",
1075
+ "Rb",
1076
+ "Sr",
1077
+ "Y",
1078
+ "Zr",
1079
+ "Nb",
1080
+ "Mo",
1081
+ "Tc",
1082
+ "Ru",
1083
+ "Rh",
1084
+ "Pd",
1085
+ "Ag",
1086
+ "Cd",
1087
+ "In",
1088
+ "Sn",
1089
+ "Sb",
1090
+ "Te",
1091
+ "I",
1092
+ "Xe",
1093
+ "Cs",
1094
+ "Ba",
1095
+ "La",
1096
+ "Ce",
1097
+ "Pr",
1098
+ "Nd",
1099
+ "Pm",
1100
+ "Sm",
1101
+ "Eu",
1102
+ "Gd",
1103
+ "Tb",
1104
+ "Dy",
1105
+ "Ho",
1106
+ "Er",
1107
+ "Tm",
1108
+ "Yb",
1109
+ "Lu",
1110
+ "Hf",
1111
+ "Ta",
1112
+ "W",
1113
+ "Re",
1114
+ "Os",
1115
+ "Ir",
1116
+ "Pt",
1117
+ "Au",
1118
+ "Hg",
1119
+ "Tl",
1120
+ "Pb",
1121
+ "Bi",
1122
+ "Po",
1123
+ "At",
1124
+ "Rn",
1125
+ "Fr",
1126
+ "Ra",
1127
+ "Ac",
1128
+ "Th",
1129
+ "Pa",
1130
+ "U",
1131
+ "Np",
1132
+ "Pu",
1133
+ "Am",
1134
+ "Cm",
1135
+ "Bk",
1136
+ "Cf",
1137
+ "Es",
1138
+ "Fm",
1139
+ "Md",
1140
+ "No",
1141
+ "Lr",
1142
+ "Rf",
1143
+ "Db",
1144
+ "Sg",
1145
+ "Bh",
1146
+ "Hs",
1147
+ "Mt",
1148
+ "Ds",
1149
+ "Rg",
1150
+ "Cn",
1151
+ "Nh",
1152
+ "Fl",
1153
+ "Mc",
1154
+ "Lv",
1155
+ "Ts",
1156
+ "Og"
1157
+ ]
1158
+ },
1159
+ {
1160
+ "description": "Extra elements, used for convenience purposed",
1161
+ "enum": [
1162
+ "X",
1163
+ "Vac"
1164
+ ]
1165
+ }
1166
+ ],
1167
+ "type": "string"
1168
+ },
1169
+ "id": {
1170
+ "description": "integer id of this entry",
1171
+ "type": "integer"
1172
+ }
1173
+ }
1174
+ }
1175
+ },
1176
+ "coordinates": {
1177
+ "$schema": "http://json-schema.org/draft-07/schema#",
1178
+ "title": "atomic coordinates schema",
1179
+ "description": "atomic coordinates schema",
1180
+ "type": "array",
1181
+ "items": {
1182
+ "$schema": "http://json-schema.org/draft-07/schema#",
1183
+ "title": "atomic coordinate schema",
1184
+ "description": "coordinate of an atom",
1185
+ "type": "object",
1186
+ "required": [
1187
+ "id",
1188
+ "value"
1189
+ ],
1190
+ "properties": {
1191
+ "value": {
1192
+ "$schema": "http://json-schema.org/draft-07/schema#",
1193
+ "title": "coordinate 3d schema",
1194
+ "type": "array",
1195
+ "minItems": 3,
1196
+ "maxItems": 3,
1197
+ "description": "value of this entry",
1198
+ "items": {
1199
+ "type": "number"
1200
+ }
1201
+ },
1202
+ "id": {
1203
+ "description": "integer id of this entry",
1204
+ "type": "integer"
1205
+ }
1206
+ }
1207
+ }
1208
+ },
1209
+ "units": {
1210
+ "$schema": "http://json-schema.org/draft-07/schema#",
1211
+ "title": "basis units enum",
1212
+ "enum": [
1213
+ "crystal",
1214
+ "cartesian"
1215
+ ],
1216
+ "default": "crystal"
1217
+ },
1218
+ "labels": {
1219
+ "$schema": "http://json-schema.org/draft-07/schema#",
1220
+ "title": "atomic labels schema",
1221
+ "description": "atomic labels schema",
1222
+ "type": "array",
1223
+ "items": {
1224
+ "$schema": "http://json-schema.org/draft-07/schema#",
1225
+ "title": "atomic label schema",
1226
+ "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
1227
+ "type": "object",
1228
+ "required": [
1229
+ "id",
1230
+ "value"
1231
+ ],
1232
+ "properties": {
1233
+ "value": {
1234
+ "anyOf": [
1235
+ {
1236
+ "type": [
1237
+ "integer",
1238
+ "string",
1239
+ "number"
1240
+ ]
1241
+ },
1242
+ {
1243
+ "$schema": "http://json-schema.org/draft-07/schema#",
1244
+ "title": "integer positive single digit",
1245
+ "type": "integer",
1246
+ "minimum": 1,
1247
+ "maximum": 9
1248
+ }
1249
+ ],
1250
+ "description": "value of this entry"
1251
+ },
1252
+ "id": {
1253
+ "description": "integer id of this entry",
1254
+ "type": "integer"
1255
+ }
1256
+ }
881
1257
  }
882
1258
  }
883
- },
884
- "scaledHash": {
885
- "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
886
- "type": "string"
887
- },
888
- "icsdId": {
889
- "description": "Corresponding ICSD id of the material",
890
- "type": "integer"
891
- },
892
- "isNonPeriodic": {
893
- "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
894
- "type": "boolean"
895
- },
896
- "consistencyChecks": {
897
- "type": "array",
898
- "items": {
1259
+ }
1260
+ },
1261
+ "lattice": {
1262
+ "$schema": "http://json-schema.org/draft-07/schema#",
1263
+ "title": "lattice schema",
1264
+ "type": "object",
1265
+ "required": [
1266
+ "a",
1267
+ "b",
1268
+ "c",
1269
+ "alpha",
1270
+ "beta",
1271
+ "gamma"
1272
+ ],
1273
+ "properties": {
1274
+ "a": {
1275
+ "description": "length of the first lattice vector",
1276
+ "type": "number"
1277
+ },
1278
+ "b": {
1279
+ "description": "length of the second lattice vector",
1280
+ "type": "number"
1281
+ },
1282
+ "c": {
1283
+ "description": "length of the third lattice vector",
1284
+ "type": "number"
1285
+ },
1286
+ "alpha": {
1287
+ "description": "angle between first and second lattice vector",
1288
+ "type": "number"
1289
+ },
1290
+ "beta": {
1291
+ "description": "angle between second and third lattice vector",
1292
+ "type": "number"
1293
+ },
1294
+ "gamma": {
1295
+ "description": "angle between first and third lattice vector",
1296
+ "type": "number"
1297
+ },
1298
+ "vectors": {
899
1299
  "$schema": "http://json-schema.org/draft-07/schema#",
900
- "title": "material consistency check schema",
1300
+ "title": "lattice vectors schema",
901
1301
  "type": "object",
902
- "description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
903
1302
  "required": [
904
- "key",
905
- "name",
906
- "severity",
907
- "message"
1303
+ "a",
1304
+ "b",
1305
+ "c"
908
1306
  ],
909
1307
  "properties": {
910
- "name": {
911
- "type": "string",
912
- "enum": [
913
- "default",
914
- "atomsTooClose",
915
- "atomsOverlap"
916
- ],
917
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1308
+ "a": {
1309
+ "$schema": "http://json-schema.org/draft-07/schema#",
1310
+ "title": "vector 3d schema",
1311
+ "type": "array",
1312
+ "minItems": 3,
1313
+ "maxItems": 3,
1314
+ "items": {
1315
+ "type": "number"
1316
+ }
1317
+ },
1318
+ "b": {
1319
+ "$schema": "http://json-schema.org/draft-07/schema#",
1320
+ "title": "vector 3d schema",
1321
+ "type": "array",
1322
+ "minItems": 3,
1323
+ "maxItems": 3,
1324
+ "items": {
1325
+ "type": "number"
1326
+ }
1327
+ },
1328
+ "c": {
1329
+ "$schema": "http://json-schema.org/draft-07/schema#",
1330
+ "title": "vector 3d schema",
1331
+ "type": "array",
1332
+ "minItems": 3,
1333
+ "maxItems": 3,
1334
+ "items": {
1335
+ "type": "number"
1336
+ }
918
1337
  },
919
- "key": {
920
- "type": "string",
921
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1338
+ "alat": {
1339
+ "description": "lattice parameter for fractional coordinates",
1340
+ "type": "number",
1341
+ "default": 1
922
1342
  },
923
- "severity": {
1343
+ "units": {
1344
+ "$schema": "http://json-schema.org/draft-07/schema#",
1345
+ "title": "lattice vectors units enum",
1346
+ "enum": [
1347
+ "angstrom",
1348
+ "bohr"
1349
+ ],
1350
+ "default": "angstrom"
1351
+ }
1352
+ }
1353
+ },
1354
+ "type": {
1355
+ "$schema": "http://json-schema.org/draft-07/schema#",
1356
+ "title": "lattice type enum",
1357
+ "type": "string",
1358
+ "enum": [
1359
+ "CUB",
1360
+ "BCC",
1361
+ "FCC",
1362
+ "TET",
1363
+ "MCL",
1364
+ "ORC",
1365
+ "ORCC",
1366
+ "ORCF",
1367
+ "ORCI",
1368
+ "HEX",
1369
+ "BCT",
1370
+ "TRI",
1371
+ "MCLC",
1372
+ "RHL"
1373
+ ],
1374
+ "default": "TRI"
1375
+ },
1376
+ "units": {
1377
+ "$schema": "http://json-schema.org/draft-07/schema#",
1378
+ "title": "Lattice units schema",
1379
+ "type": "object",
1380
+ "default": {
1381
+ "length": "angstrom",
1382
+ "angle": "degree"
1383
+ },
1384
+ "properties": {
1385
+ "length": {
1386
+ "$schema": "http://json-schema.org/draft-07/schema#",
1387
+ "title": "lattice units length enum",
924
1388
  "enum": [
925
- "info",
926
- "warning",
927
- "error"
1389
+ "angstrom",
1390
+ "bohr"
928
1391
  ],
929
- "description": "Severity level of the problem, which is used in UI to differentiate."
1392
+ "default": "angstrom"
930
1393
  },
931
- "message": {
932
- "type": "string",
933
- "description": "Message generated by the consistency check describing the problem."
1394
+ "angle": {
1395
+ "$schema": "http://json-schema.org/draft-07/schema#",
1396
+ "title": "lattice units angle enum",
1397
+ "enum": [
1398
+ "degree",
1399
+ "radian"
1400
+ ],
1401
+ "default": "degree"
934
1402
  }
935
1403
  }
936
1404
  }
937
- },
938
- "_id": {
939
- "description": "entity identity",
940
- "type": "string"
941
- },
942
- "slug": {
943
- "description": "entity slug",
944
- "type": "string"
945
- },
946
- "systemName": {
947
- "type": "string"
948
- },
949
- "schemaVersion": {
950
- "description": "entity's schema version. Used to distinct between different schemas.",
951
- "type": "string",
952
- "default": "2022.8.16"
953
- },
954
- "name": {
955
- "description": "entity name",
956
- "type": "string"
957
- },
958
- "isDefault": {
959
- "description": "Identifies that entity is defaultable",
960
- "type": "boolean",
961
- "default": false
962
- },
963
- "metadata": {
964
- "type": "object"
965
1405
  }
966
- }
967
- },
968
- "miller_indices": {
969
- "$schema": "http://json-schema.org/draft-07/schema#",
970
- "title": "Miller Indices Schema",
971
- "description": "Miller indices [h, k, l] defining crystallographic planes",
972
- "default": [
973
- 0,
974
- 0,
975
- 1
976
- ],
977
- "type": "array",
978
- "minItems": 3,
979
- "maxItems": 3,
980
- "items": {
981
- "type": "integer"
982
- }
983
- },
984
- "use_conventional_cell": {
985
- "type": "boolean",
986
- "description": "Use the conventional cell for the crystal structure",
987
- "default": true
988
- }
989
- }
990
- },
991
- {
992
- "$schema": "http://json-schema.org/draft-07/schema#",
993
- "title": "Vacuum Configuration Schema",
994
- "description": "A vacuum slab that breaks periodicity in a specified direction",
995
- "type": "object",
996
- "properties": {
997
- "direction": {
998
- "$schema": "http://json-schema.org/draft-07/schema#",
999
- "title": "Axis Enum",
1000
- "type": "string",
1001
- "description": "Enum for axis types",
1002
- "enum": [
1003
- "x",
1004
- "y",
1005
- "z"
1006
- ]
1007
- },
1008
- "size": {
1009
- "type": "number",
1010
- "description": "Size of the vacuum slab in angstroms",
1011
- "minimum": 0,
1012
- "default": 10
1013
- },
1014
- "crystal": {
1015
- "$schema": "http://json-schema.org/draft-07/schema#",
1016
- "title": "Crystal Schema",
1017
- "description": "A crystal structure, referencing the base material schema",
1018
- "type": "object",
1019
- "required": [
1020
- "basis",
1021
- "lattice"
1022
- ],
1023
- "properties": {
1024
- "formula": {
1025
- "description": "reduced chemical formula",
1026
- "type": "string"
1027
- },
1028
- "unitCellFormula": {
1029
- "description": "chemical formula based on the number of atoms of each element in the supercell",
1030
- "type": "string"
1031
- },
1032
- "basis": {
1033
- "$schema": "http://json-schema.org/draft-07/schema#",
1034
- "title": "basis schema",
1035
- "type": "object",
1036
- "required": [
1037
- "elements",
1038
- "coordinates"
1039
- ],
1040
- "properties": {
1041
- "elements": {
1406
+ },
1407
+ "derivedProperties": {
1408
+ "$schema": "http://json-schema.org/draft-07/schema#",
1409
+ "title": "derived properties schema",
1410
+ "type": "array",
1411
+ "items": {
1412
+ "oneOf": [
1413
+ {
1042
1414
  "$schema": "http://json-schema.org/draft-07/schema#",
1043
- "title": "atomic elements schema",
1044
- "description": "atomic elements schema",
1045
- "type": "array",
1046
- "items": {
1047
- "$schema": "http://json-schema.org/draft-07/schema#",
1048
- "title": "atomic element schema",
1049
- "description": "chemical element of an atom according to the periodic table",
1050
- "type": "object",
1051
- "required": [
1052
- "id",
1053
- "value"
1054
- ],
1055
- "properties": {
1056
- "value": {
1057
- "description": "All elements, including extra elements",
1058
- "anyOf": [
1059
- {
1060
- "enum": [
1061
- "H",
1062
- "He",
1063
- "Li",
1064
- "Be",
1065
- "B",
1066
- "C",
1067
- "N",
1068
- "O",
1069
- "F",
1070
- "Ne",
1071
- "Na",
1072
- "Mg",
1073
- "Al",
1074
- "Si",
1075
- "P",
1076
- "S",
1077
- "Cl",
1078
- "Ar",
1079
- "K",
1080
- "Ca",
1081
- "Sc",
1082
- "Ti",
1083
- "V",
1084
- "Cr",
1085
- "Mn",
1086
- "Fe",
1087
- "Co",
1088
- "Ni",
1089
- "Cu",
1090
- "Zn",
1091
- "Ga",
1092
- "Ge",
1093
- "As",
1094
- "Se",
1095
- "Br",
1096
- "Kr",
1097
- "Rb",
1098
- "Sr",
1099
- "Y",
1100
- "Zr",
1101
- "Nb",
1102
- "Mo",
1103
- "Tc",
1104
- "Ru",
1105
- "Rh",
1106
- "Pd",
1107
- "Ag",
1108
- "Cd",
1109
- "In",
1110
- "Sn",
1111
- "Sb",
1112
- "Te",
1113
- "I",
1114
- "Xe",
1115
- "Cs",
1116
- "Ba",
1117
- "La",
1118
- "Ce",
1119
- "Pr",
1120
- "Nd",
1121
- "Pm",
1122
- "Sm",
1123
- "Eu",
1124
- "Gd",
1125
- "Tb",
1126
- "Dy",
1127
- "Ho",
1128
- "Er",
1129
- "Tm",
1130
- "Yb",
1131
- "Lu",
1132
- "Hf",
1133
- "Ta",
1134
- "W",
1135
- "Re",
1136
- "Os",
1137
- "Ir",
1138
- "Pt",
1139
- "Au",
1140
- "Hg",
1141
- "Tl",
1142
- "Pb",
1143
- "Bi",
1144
- "Po",
1145
- "At",
1146
- "Rn",
1147
- "Fr",
1148
- "Ra",
1149
- "Ac",
1150
- "Th",
1151
- "Pa",
1152
- "U",
1153
- "Np",
1154
- "Pu",
1155
- "Am",
1156
- "Cm",
1157
- "Bk",
1158
- "Cf",
1159
- "Es",
1160
- "Fm",
1161
- "Md",
1162
- "No",
1163
- "Lr",
1164
- "Rf",
1165
- "Db",
1166
- "Sg",
1167
- "Bh",
1168
- "Hs",
1169
- "Mt",
1170
- "Ds",
1171
- "Rg",
1172
- "Cn",
1173
- "Nh",
1174
- "Fl",
1175
- "Mc",
1176
- "Lv",
1177
- "Ts",
1178
- "Og"
1179
- ]
1180
- },
1181
- {
1182
- "description": "Extra elements, used for convenience purposed",
1183
- "enum": [
1184
- "X",
1185
- "Vac"
1186
- ]
1187
- }
1188
- ],
1189
- "type": "string"
1190
- },
1191
- "id": {
1192
- "description": "integer id of this entry",
1193
- "type": "integer"
1194
- }
1415
+ "title": "volume schema",
1416
+ "type": "object",
1417
+ "required": [
1418
+ "value"
1419
+ ],
1420
+ "properties": {
1421
+ "name": {
1422
+ "enum": [
1423
+ "volume"
1424
+ ]
1425
+ },
1426
+ "units": {
1427
+ "enum": [
1428
+ "angstrom^3"
1429
+ ]
1430
+ },
1431
+ "value": {
1432
+ "type": "number"
1195
1433
  }
1196
1434
  }
1197
1435
  },
1198
- "coordinates": {
1436
+ {
1199
1437
  "$schema": "http://json-schema.org/draft-07/schema#",
1200
- "title": "atomic coordinates schema",
1201
- "description": "atomic coordinates schema",
1202
- "type": "array",
1203
- "items": {
1204
- "$schema": "http://json-schema.org/draft-07/schema#",
1205
- "title": "atomic coordinate schema",
1206
- "description": "coordinate of an atom",
1207
- "type": "object",
1208
- "required": [
1209
- "id",
1210
- "value"
1211
- ],
1212
- "properties": {
1213
- "value": {
1214
- "$schema": "http://json-schema.org/draft-07/schema#",
1215
- "title": "coordinate 3d schema",
1216
- "type": "array",
1217
- "minItems": 3,
1218
- "maxItems": 3,
1219
- "description": "value of this entry",
1220
- "items": {
1438
+ "title": "density schema",
1439
+ "type": "object",
1440
+ "required": [
1441
+ "value"
1442
+ ],
1443
+ "properties": {
1444
+ "name": {
1445
+ "enum": [
1446
+ "density"
1447
+ ]
1448
+ },
1449
+ "units": {
1450
+ "enum": [
1451
+ "g/cm^3"
1452
+ ]
1453
+ },
1454
+ "value": {
1455
+ "type": "number"
1456
+ }
1457
+ }
1458
+ },
1459
+ {
1460
+ "$schema": "http://json-schema.org/draft-07/schema#",
1461
+ "title": "symmetry schema",
1462
+ "type": "object",
1463
+ "properties": {
1464
+ "pointGroupSymbol": {
1465
+ "description": "point group symbol in Schoenflies notation",
1466
+ "type": "string"
1467
+ },
1468
+ "spaceGroupSymbol": {
1469
+ "description": "space group symbol in Hermann–Mauguin notation",
1470
+ "type": "string"
1471
+ },
1472
+ "tolerance": {
1473
+ "type": "object",
1474
+ "description": "tolerance used for symmetry calculation",
1475
+ "$schema": "http://json-schema.org/draft-07/schema#",
1476
+ "title": "scalar schema",
1477
+ "required": [
1478
+ "value"
1479
+ ],
1480
+ "properties": {
1481
+ "units": {
1482
+ "enum": [
1483
+ "angstrom"
1484
+ ]
1485
+ },
1486
+ "value": {
1221
1487
  "type": "number"
1222
1488
  }
1223
- },
1224
- "id": {
1225
- "description": "integer id of this entry",
1226
- "type": "integer"
1227
1489
  }
1490
+ },
1491
+ "name": {
1492
+ "enum": [
1493
+ "symmetry"
1494
+ ]
1228
1495
  }
1229
1496
  }
1230
1497
  },
1231
- "units": {
1498
+ {
1232
1499
  "$schema": "http://json-schema.org/draft-07/schema#",
1233
- "title": "basis units enum",
1234
- "enum": [
1235
- "crystal",
1236
- "cartesian"
1500
+ "title": "elemental-ratio",
1501
+ "description": "ration of this element in the compound",
1502
+ "type": "object",
1503
+ "required": [
1504
+ "value"
1237
1505
  ],
1238
- "default": "crystal"
1239
- },
1240
- "labels": {
1241
- "$schema": "http://json-schema.org/draft-07/schema#",
1242
- "title": "atomic labels schema",
1243
- "description": "atomic labels schema",
1244
- "type": "array",
1245
- "items": {
1246
- "$schema": "http://json-schema.org/draft-07/schema#",
1247
- "title": "atomic label schema",
1248
- "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
1249
- "type": "object",
1250
- "required": [
1251
- "id",
1252
- "value"
1253
- ],
1254
- "properties": {
1255
- "value": {
1256
- "anyOf": [
1257
- {
1258
- "type": [
1259
- "integer",
1260
- "string",
1261
- "number"
1262
- ]
1263
- },
1264
- {
1265
- "$schema": "http://json-schema.org/draft-07/schema#",
1266
- "title": "integer positive single digit",
1267
- "type": "integer",
1268
- "minimum": 1,
1269
- "maximum": 9
1270
- }
1271
- ],
1272
- "description": "value of this entry"
1273
- },
1274
- "id": {
1275
- "description": "integer id of this entry",
1276
- "type": "integer"
1277
- }
1506
+ "properties": {
1507
+ "name": {
1508
+ "enum": [
1509
+ "elemental_ratio"
1510
+ ]
1511
+ },
1512
+ "value": {
1513
+ "type": "number",
1514
+ "minimum": 0,
1515
+ "maximum": 1
1516
+ },
1517
+ "element": {
1518
+ "type": "string",
1519
+ "description": "the element this ratio is for"
1278
1520
  }
1279
1521
  }
1280
- }
1281
- }
1282
- },
1283
- "lattice": {
1284
- "$schema": "http://json-schema.org/draft-07/schema#",
1285
- "title": "lattice schema",
1286
- "type": "object",
1287
- "required": [
1288
- "a",
1289
- "b",
1290
- "c",
1291
- "alpha",
1292
- "beta",
1293
- "gamma"
1294
- ],
1295
- "properties": {
1296
- "a": {
1297
- "description": "length of the first lattice vector",
1298
- "type": "number"
1299
- },
1300
- "b": {
1301
- "description": "length of the second lattice vector",
1302
- "type": "number"
1303
- },
1304
- "c": {
1305
- "description": "length of the third lattice vector",
1306
- "type": "number"
1307
- },
1308
- "alpha": {
1309
- "description": "angle between first and second lattice vector",
1310
- "type": "number"
1311
1522
  },
1312
- "beta": {
1313
- "description": "angle between second and third lattice vector",
1314
- "type": "number"
1315
- },
1316
- "gamma": {
1317
- "description": "angle between first and third lattice vector",
1318
- "type": "number"
1319
- },
1320
- "vectors": {
1523
+ {
1321
1524
  "$schema": "http://json-schema.org/draft-07/schema#",
1322
- "title": "lattice vectors schema",
1525
+ "title": "p_norm",
1526
+ "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
1323
1527
  "type": "object",
1324
1528
  "required": [
1325
- "a",
1326
- "b",
1327
- "c"
1529
+ "value"
1328
1530
  ],
1329
1531
  "properties": {
1330
- "a": {
1331
- "$schema": "http://json-schema.org/draft-07/schema#",
1332
- "title": "vector 3d schema",
1333
- "type": "array",
1334
- "minItems": 3,
1335
- "maxItems": 3,
1336
- "items": {
1337
- "type": "number"
1338
- }
1339
- },
1340
- "b": {
1341
- "$schema": "http://json-schema.org/draft-07/schema#",
1342
- "title": "vector 3d schema",
1343
- "type": "array",
1344
- "minItems": 3,
1345
- "maxItems": 3,
1346
- "items": {
1347
- "type": "number"
1348
- }
1349
- },
1350
- "c": {
1351
- "$schema": "http://json-schema.org/draft-07/schema#",
1352
- "title": "vector 3d schema",
1353
- "type": "array",
1354
- "minItems": 3,
1355
- "maxItems": 3,
1356
- "items": {
1357
- "type": "number"
1358
- }
1532
+ "name": {
1533
+ "enum": [
1534
+ "p-norm"
1535
+ ]
1359
1536
  },
1360
- "alat": {
1361
- "description": "lattice parameter for fractional coordinates",
1362
- "type": "number",
1363
- "default": 1
1537
+ "degree": {
1538
+ "type": "integer",
1539
+ "description": "degree of the dimensionality of the norm"
1364
1540
  },
1365
- "units": {
1366
- "$schema": "http://json-schema.org/draft-07/schema#",
1367
- "title": "lattice vectors units enum",
1368
- "enum": [
1369
- "angstrom",
1370
- "bohr"
1371
- ],
1372
- "default": "angstrom"
1541
+ "value": {
1542
+ "type": "number"
1373
1543
  }
1374
1544
  }
1375
1545
  },
1376
- "type": {
1546
+ {
1377
1547
  "$schema": "http://json-schema.org/draft-07/schema#",
1378
- "title": "lattice type enum",
1379
- "type": "string",
1380
- "enum": [
1381
- "CUB",
1382
- "BCC",
1383
- "FCC",
1384
- "TET",
1385
- "MCL",
1386
- "ORC",
1387
- "ORCC",
1388
- "ORCF",
1389
- "ORCI",
1390
- "HEX",
1391
- "BCT",
1392
- "TRI",
1393
- "MCLC",
1394
- "RHL"
1548
+ "title": "InChI representation schema",
1549
+ "type": "object",
1550
+ "required": [
1551
+ "value"
1395
1552
  ],
1396
- "default": "TRI"
1553
+ "properties": {
1554
+ "name": {
1555
+ "enum": [
1556
+ "inchi"
1557
+ ]
1558
+ },
1559
+ "value": {
1560
+ "type": "string"
1561
+ }
1562
+ }
1397
1563
  },
1398
- "units": {
1564
+ {
1399
1565
  "$schema": "http://json-schema.org/draft-07/schema#",
1400
- "title": "Lattice units schema",
1566
+ "title": "InChI key representation schema",
1401
1567
  "type": "object",
1402
- "default": {
1403
- "length": "angstrom",
1404
- "angle": "degree"
1405
- },
1568
+ "required": [
1569
+ "value"
1570
+ ],
1406
1571
  "properties": {
1407
- "length": {
1408
- "$schema": "http://json-schema.org/draft-07/schema#",
1409
- "title": "lattice units length enum",
1572
+ "name": {
1410
1573
  "enum": [
1411
- "angstrom",
1412
- "bohr"
1413
- ],
1414
- "default": "angstrom"
1574
+ "inchi_key"
1575
+ ]
1415
1576
  },
1416
- "angle": {
1417
- "$schema": "http://json-schema.org/draft-07/schema#",
1418
- "title": "lattice units angle enum",
1419
- "enum": [
1420
- "degree",
1421
- "radian"
1422
- ],
1423
- "default": "degree"
1577
+ "value": {
1578
+ "type": "string"
1424
1579
  }
1425
1580
  }
1426
1581
  }
1427
- }
1428
- },
1429
- "derivedProperties": {
1430
- "$schema": "http://json-schema.org/draft-07/schema#",
1431
- "title": "derived properties schema",
1432
- "type": "array",
1433
- "items": {
1582
+ ],
1583
+ "discriminator": {
1584
+ "propertyName": "name"
1585
+ },
1586
+ "required": [
1587
+ "name"
1588
+ ]
1589
+ }
1590
+ },
1591
+ "external": {
1592
+ "$schema": "http://json-schema.org/draft-07/schema#",
1593
+ "title": "database source schema",
1594
+ "description": "information about a database source",
1595
+ "type": "object",
1596
+ "required": [
1597
+ "id",
1598
+ "source",
1599
+ "origin"
1600
+ ],
1601
+ "properties": {
1602
+ "id": {
1603
+ "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",
1434
1604
  "oneOf": [
1435
1605
  {
1436
- "$schema": "http://json-schema.org/draft-07/schema#",
1437
- "title": "volume schema",
1438
- "type": "object",
1439
- "required": [
1440
- "value"
1441
- ],
1442
- "properties": {
1443
- "name": {
1444
- "enum": [
1445
- "volume"
1446
- ]
1447
- },
1448
- "units": {
1449
- "enum": [
1450
- "angstrom^3"
1451
- ]
1452
- },
1453
- "value": {
1454
- "type": "number"
1455
- }
1456
- }
1457
- },
1458
- {
1459
- "$schema": "http://json-schema.org/draft-07/schema#",
1460
- "title": "density schema",
1461
- "type": "object",
1462
- "required": [
1463
- "value"
1464
- ],
1465
- "properties": {
1466
- "name": {
1467
- "enum": [
1468
- "density"
1469
- ]
1470
- },
1471
- "units": {
1472
- "enum": [
1473
- "g/cm^3"
1474
- ]
1475
- },
1476
- "value": {
1477
- "type": "number"
1478
- }
1479
- }
1480
- },
1481
- {
1482
- "$schema": "http://json-schema.org/draft-07/schema#",
1483
- "title": "symmetry schema",
1484
- "type": "object",
1485
- "properties": {
1486
- "pointGroupSymbol": {
1487
- "description": "point group symbol in Schoenflies notation",
1488
- "type": "string"
1489
- },
1490
- "spaceGroupSymbol": {
1491
- "description": "space group symbol in Hermann–Mauguin notation",
1492
- "type": "string"
1493
- },
1494
- "tolerance": {
1495
- "type": "object",
1496
- "description": "tolerance used for symmetry calculation",
1497
- "$schema": "http://json-schema.org/draft-07/schema#",
1498
- "title": "scalar schema",
1499
- "required": [
1500
- "value"
1501
- ],
1502
- "properties": {
1503
- "units": {
1504
- "enum": [
1505
- "angstrom"
1506
- ]
1507
- },
1508
- "value": {
1509
- "type": "number"
1510
- }
1511
- }
1512
- },
1513
- "name": {
1514
- "enum": [
1515
- "symmetry"
1516
- ]
1517
- }
1518
- }
1519
- },
1520
- {
1521
- "$schema": "http://json-schema.org/draft-07/schema#",
1522
- "title": "elemental-ratio",
1523
- "description": "ration of this element in the compound",
1524
- "type": "object",
1525
- "required": [
1526
- "value"
1527
- ],
1528
- "properties": {
1529
- "name": {
1530
- "enum": [
1531
- "elemental_ratio"
1532
- ]
1533
- },
1534
- "value": {
1535
- "type": "number",
1536
- "minimum": 0,
1537
- "maximum": 1
1538
- },
1539
- "element": {
1540
- "type": "string",
1541
- "description": "the element this ratio is for"
1542
- }
1543
- }
1544
- },
1545
- {
1546
- "$schema": "http://json-schema.org/draft-07/schema#",
1547
- "title": "p_norm",
1548
- "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
1549
- "type": "object",
1550
- "required": [
1551
- "value"
1552
- ],
1553
- "properties": {
1554
- "name": {
1555
- "enum": [
1556
- "p-norm"
1557
- ]
1558
- },
1559
- "degree": {
1560
- "type": "integer",
1561
- "description": "degree of the dimensionality of the norm"
1562
- },
1563
- "value": {
1564
- "type": "number"
1565
- }
1566
- }
1567
- },
1568
- {
1569
- "$schema": "http://json-schema.org/draft-07/schema#",
1570
- "title": "InChI representation schema",
1571
- "type": "object",
1572
- "required": [
1573
- "value"
1574
- ],
1575
- "properties": {
1576
- "name": {
1577
- "enum": [
1578
- "inchi"
1579
- ]
1580
- },
1581
- "value": {
1582
- "type": "string"
1583
- }
1584
- }
1606
+ "type": "string"
1585
1607
  },
1586
1608
  {
1587
- "$schema": "http://json-schema.org/draft-07/schema#",
1588
- "title": "InChI key representation schema",
1589
- "type": "object",
1590
- "required": [
1591
- "value"
1592
- ],
1593
- "properties": {
1594
- "name": {
1595
- "enum": [
1596
- "inchi_key"
1597
- ]
1598
- },
1599
- "value": {
1600
- "type": "string"
1601
- }
1602
- }
1609
+ "type": "number"
1603
1610
  }
1604
- ],
1605
- "discriminator": {
1606
- "propertyName": "name"
1607
- },
1608
- "required": [
1609
- "name"
1610
1611
  ]
1612
+ },
1613
+ "source": {
1614
+ "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
1615
+ "type": "string"
1616
+ },
1617
+ "origin": {
1618
+ "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).",
1619
+ "type": "boolean"
1620
+ },
1621
+ "data": {
1622
+ "description": "Original response from external source.",
1623
+ "type": "object"
1624
+ },
1625
+ "doi": {
1626
+ "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
1627
+ "type": "string"
1628
+ },
1629
+ "url": {
1630
+ "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",
1631
+ "type": "string"
1611
1632
  }
1612
- },
1613
- "external": {
1614
- "$schema": "http://json-schema.org/draft-07/schema#",
1615
- "title": "database source schema",
1616
- "description": "information about a database source",
1617
- "type": "object",
1618
- "required": [
1619
- "id",
1620
- "source",
1621
- "origin"
1622
- ],
1623
- "properties": {
1624
- "id": {
1625
- "description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
1626
- "oneOf": [
1627
- {
1628
- "type": "string"
1629
- },
1630
- {
1631
- "type": "number"
1632
- }
1633
- ]
1634
- },
1635
- "source": {
1636
- "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
1637
- "type": "string"
1638
- },
1639
- "origin": {
1640
- "description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
1641
- "type": "boolean"
1642
- },
1643
- "data": {
1644
- "description": "Original response from external source.",
1645
- "type": "object"
1646
- },
1647
- "doi": {
1648
- "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
1649
- "type": "string"
1650
- },
1651
- "url": {
1652
- "description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
1653
- "type": "string"
1654
- }
1633
+ }
1634
+ },
1635
+ "src": {
1636
+ "$schema": "http://json-schema.org/draft-07/schema#",
1637
+ "title": "file source schema",
1638
+ "description": "file source with the information inside",
1639
+ "type": "object",
1640
+ "required": [
1641
+ "filename",
1642
+ "text",
1643
+ "hash"
1644
+ ],
1645
+ "properties": {
1646
+ "extension": {
1647
+ "description": "file extension",
1648
+ "type": "string"
1649
+ },
1650
+ "filename": {
1651
+ "description": "file name without extension",
1652
+ "type": "string"
1653
+ },
1654
+ "text": {
1655
+ "description": "file content as raw text",
1656
+ "type": "string"
1657
+ },
1658
+ "hash": {
1659
+ "description": "MD5 hash based on file content",
1660
+ "type": "string"
1655
1661
  }
1656
- },
1657
- "src": {
1662
+ }
1663
+ },
1664
+ "scaledHash": {
1665
+ "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
1666
+ "type": "string"
1667
+ },
1668
+ "icsdId": {
1669
+ "description": "Corresponding ICSD id of the material",
1670
+ "type": "integer"
1671
+ },
1672
+ "isNonPeriodic": {
1673
+ "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
1674
+ "type": "boolean"
1675
+ },
1676
+ "consistencyChecks": {
1677
+ "type": "array",
1678
+ "items": {
1658
1679
  "$schema": "http://json-schema.org/draft-07/schema#",
1659
- "title": "file source schema",
1660
- "description": "file source with the information inside",
1680
+ "title": "material consistency check schema",
1661
1681
  "type": "object",
1682
+ "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.",
1662
1683
  "required": [
1663
- "filename",
1664
- "text",
1665
- "hash"
1684
+ "key",
1685
+ "name",
1686
+ "severity",
1687
+ "message"
1666
1688
  ],
1667
1689
  "properties": {
1668
- "extension": {
1669
- "description": "file extension",
1670
- "type": "string"
1690
+ "name": {
1691
+ "type": "string",
1692
+ "enum": [
1693
+ "default",
1694
+ "atomsTooClose",
1695
+ "atomsOverlap"
1696
+ ],
1697
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1671
1698
  },
1672
- "filename": {
1673
- "description": "file name without extension",
1674
- "type": "string"
1699
+ "key": {
1700
+ "type": "string",
1701
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1675
1702
  },
1676
- "text": {
1677
- "description": "file content as raw text",
1678
- "type": "string"
1703
+ "severity": {
1704
+ "enum": [
1705
+ "info",
1706
+ "warning",
1707
+ "error"
1708
+ ],
1709
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1679
1710
  },
1680
- "hash": {
1681
- "description": "MD5 hash based on file content",
1682
- "type": "string"
1683
- }
1684
- }
1685
- },
1686
- "scaledHash": {
1687
- "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
1688
- "type": "string"
1689
- },
1690
- "icsdId": {
1691
- "description": "Corresponding ICSD id of the material",
1692
- "type": "integer"
1693
- },
1694
- "isNonPeriodic": {
1695
- "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
1696
- "type": "boolean"
1697
- },
1698
- "consistencyChecks": {
1699
- "type": "array",
1700
- "items": {
1701
- "$schema": "http://json-schema.org/draft-07/schema#",
1702
- "title": "material consistency check schema",
1703
- "type": "object",
1704
- "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.",
1705
- "required": [
1706
- "key",
1707
- "name",
1708
- "severity",
1709
- "message"
1710
- ],
1711
- "properties": {
1712
- "name": {
1713
- "type": "string",
1714
- "enum": [
1715
- "default",
1716
- "atomsTooClose",
1717
- "atomsOverlap"
1718
- ],
1719
- "description": "Name of the consistency check that is performed, which is listed in an enum."
1720
- },
1721
- "key": {
1722
- "type": "string",
1723
- "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1724
- },
1725
- "severity": {
1726
- "enum": [
1727
- "info",
1728
- "warning",
1729
- "error"
1730
- ],
1731
- "description": "Severity level of the problem, which is used in UI to differentiate."
1732
- },
1733
- "message": {
1734
- "type": "string",
1735
- "description": "Message generated by the consistency check describing the problem."
1736
- }
1711
+ "message": {
1712
+ "type": "string",
1713
+ "description": "Message generated by the consistency check describing the problem."
1737
1714
  }
1738
1715
  }
1739
- },
1740
- "_id": {
1741
- "description": "entity identity",
1742
- "type": "string"
1743
- },
1744
- "slug": {
1745
- "description": "entity slug",
1746
- "type": "string"
1747
- },
1748
- "systemName": {
1749
- "type": "string"
1750
- },
1751
- "schemaVersion": {
1752
- "description": "entity's schema version. Used to distinct between different schemas.",
1753
- "type": "string",
1754
- "default": "2022.8.16"
1755
- },
1756
- "name": {
1757
- "description": "entity name",
1758
- "type": "string"
1759
- },
1760
- "isDefault": {
1761
- "description": "Identifies that entity is defaultable",
1762
- "type": "boolean",
1763
- "default": false
1764
- },
1765
- "metadata": {
1766
- "type": "object"
1767
1716
  }
1717
+ },
1718
+ "_id": {
1719
+ "description": "entity identity",
1720
+ "type": "string"
1721
+ },
1722
+ "slug": {
1723
+ "description": "entity slug",
1724
+ "type": "string"
1725
+ },
1726
+ "systemName": {
1727
+ "type": "string"
1728
+ },
1729
+ "schemaVersion": {
1730
+ "description": "entity's schema version. Used to distinct between different schemas.",
1731
+ "type": "string",
1732
+ "default": "2022.8.16"
1733
+ },
1734
+ "name": {
1735
+ "description": "entity name",
1736
+ "type": "string"
1737
+ },
1738
+ "isDefault": {
1739
+ "description": "Identifies that entity is defaultable",
1740
+ "type": "boolean",
1741
+ "default": false
1742
+ },
1743
+ "metadata": {
1744
+ "type": "object"
1768
1745
  }
1769
1746
  }
1770
- },
1771
- "required": [
1772
- "direction",
1773
- "size",
1774
- "crystal"
1775
- ]
1747
+ }
1776
1748
  }
1777
- ]
1778
- }
1749
+ }
1750
+ ]
1779
1751
  },
1780
1752
  "direction": {
1753
+ "default": "z",
1781
1754
  "$schema": "http://json-schema.org/draft-07/schema#",
1782
1755
  "title": "Axis Enum",
1783
1756
  "type": "string",