@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_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json ADDED
@@ -0,0 +1,1100 @@
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+ {
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+ "$id": "materials-category-components/entities/reusable/one-dimensional/crystal-lattice-lines-unique-repeated",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Crystal Lattice Lines Unique Repeated Schema",
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+ "description": "Crystal lattice lines unique with integer number of repetitions, forming a full periodic structure with terminations",
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+ "type": "object",
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+ "required": [
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+ "crystal",
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+ "miller_indices_2d",
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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",
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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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+ "description": "A string representing a stoichiometric formula for surface atoms of a plane, e.g. 'SrTiO', 'SrO', 'O2' or 'Hf2O'",
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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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+ }
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+ },
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+ "termination_bottom": {
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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",
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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",
220
+ "Zr",
221
+ "Nb",
222
+ "Mo",
223
+ "Tc",
224
+ "Ru",
225
+ "Rh",
226
+ "Pd",
227
+ "Ag",
228
+ "Cd",
229
+ "In",
230
+ "Sn",
231
+ "Sb",
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+ "Te",
233
+ "I",
234
+ "Xe",
235
+ "Cs",
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+ "Ba",
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+ "La",
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+ "Ce",
239
+ "Pr",
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+ "Nd",
241
+ "Pm",
242
+ "Sm",
243
+ "Eu",
244
+ "Gd",
245
+ "Tb",
246
+ "Dy",
247
+ "Ho",
248
+ "Er",
249
+ "Tm",
250
+ "Yb",
251
+ "Lu",
252
+ "Hf",
253
+ "Ta",
254
+ "W",
255
+ "Re",
256
+ "Os",
257
+ "Ir",
258
+ "Pt",
259
+ "Au",
260
+ "Hg",
261
+ "Tl",
262
+ "Pb",
263
+ "Bi",
264
+ "Po",
265
+ "At",
266
+ "Rn",
267
+ "Fr",
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+ "Ra",
269
+ "Ac",
270
+ "Th",
271
+ "Pa",
272
+ "U",
273
+ "Np",
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+ "Pu",
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+ "Am",
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+ "Cm",
277
+ "Bk",
278
+ "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",
294
+ "Fl",
295
+ "Mc",
296
+ "Lv",
297
+ "Ts",
298
+ "Og"
299
+ ]
300
+ },
301
+ {
302
+ "type": "string",
303
+ "description": "A string representing a stoichiometric formula for surface atoms of a plane, e.g. 'SrTiO', 'SrO', 'O2' or 'Hf2O'",
304
+ "pattern": "^([A-Z][a-z]?[0-9]*)+$"
305
+ }
306
+ ]
307
+ },
308
+ "space_group_symmetry_label": {
309
+ "title": "Space Group Symmetry Label",
310
+ "description": "Space group symmetry designation for the termination",
311
+ "type": "string"
312
+ }
313
+ }
314
+ },
315
+ "number_of_repetitions_width": {
316
+ "type": "integer",
317
+ "minimum": 1,
318
+ "default": 1,
319
+ "description": "Number of repetitions in width direction"
320
+ },
321
+ "number_of_repetitions_length": {
322
+ "type": "integer",
323
+ "minimum": 1,
324
+ "default": 1,
325
+ "description": "Number of repetitions in length direction"
326
+ },
327
+ "miller_indices_2d": {
328
+ "$schema": "http://json-schema.org/draft-07/schema#",
329
+ "title": "2D Miller Indices Schema",
330
+ "description": "The (u,v) Miller indices for the line direction",
331
+ "type": "array",
332
+ "minItems": 2,
333
+ "maxItems": 2,
334
+ "items": {
335
+ "type": "integer"
336
+ }
337
+ },
338
+ "crystal": {
339
+ "$schema": "http://json-schema.org/draft-07/schema#",
340
+ "title": "Crystal Schema",
341
+ "description": "A crystal structure, referencing the base material schema",
342
+ "type": "object",
343
+ "required": [
344
+ "basis",
345
+ "lattice"
346
+ ],
347
+ "properties": {
348
+ "formula": {
349
+ "description": "reduced chemical formula",
350
+ "type": "string"
351
+ },
352
+ "unitCellFormula": {
353
+ "description": "chemical formula based on the number of atoms of each element in the supercell",
354
+ "type": "string"
355
+ },
356
+ "basis": {
357
+ "$schema": "http://json-schema.org/draft-07/schema#",
358
+ "title": "basis schema",
359
+ "type": "object",
360
+ "required": [
361
+ "elements",
362
+ "coordinates"
363
+ ],
364
+ "properties": {
365
+ "elements": {
366
+ "$schema": "http://json-schema.org/draft-07/schema#",
367
+ "title": "atomic elements schema",
368
+ "description": "atomic elements schema",
369
+ "type": "array",
370
+ "items": {
371
+ "$schema": "http://json-schema.org/draft-07/schema#",
372
+ "title": "atomic element schema",
373
+ "description": "chemical element of an atom according to the periodic table",
374
+ "type": "object",
375
+ "required": [
376
+ "id",
377
+ "value"
378
+ ],
379
+ "properties": {
380
+ "value": {
381
+ "description": "All elements, including extra elements",
382
+ "anyOf": [
383
+ {
384
+ "enum": [
385
+ "H",
386
+ "He",
387
+ "Li",
388
+ "Be",
389
+ "B",
390
+ "C",
391
+ "N",
392
+ "O",
393
+ "F",
394
+ "Ne",
395
+ "Na",
396
+ "Mg",
397
+ "Al",
398
+ "Si",
399
+ "P",
400
+ "S",
401
+ "Cl",
402
+ "Ar",
403
+ "K",
404
+ "Ca",
405
+ "Sc",
406
+ "Ti",
407
+ "V",
408
+ "Cr",
409
+ "Mn",
410
+ "Fe",
411
+ "Co",
412
+ "Ni",
413
+ "Cu",
414
+ "Zn",
415
+ "Ga",
416
+ "Ge",
417
+ "As",
418
+ "Se",
419
+ "Br",
420
+ "Kr",
421
+ "Rb",
422
+ "Sr",
423
+ "Y",
424
+ "Zr",
425
+ "Nb",
426
+ "Mo",
427
+ "Tc",
428
+ "Ru",
429
+ "Rh",
430
+ "Pd",
431
+ "Ag",
432
+ "Cd",
433
+ "In",
434
+ "Sn",
435
+ "Sb",
436
+ "Te",
437
+ "I",
438
+ "Xe",
439
+ "Cs",
440
+ "Ba",
441
+ "La",
442
+ "Ce",
443
+ "Pr",
444
+ "Nd",
445
+ "Pm",
446
+ "Sm",
447
+ "Eu",
448
+ "Gd",
449
+ "Tb",
450
+ "Dy",
451
+ "Ho",
452
+ "Er",
453
+ "Tm",
454
+ "Yb",
455
+ "Lu",
456
+ "Hf",
457
+ "Ta",
458
+ "W",
459
+ "Re",
460
+ "Os",
461
+ "Ir",
462
+ "Pt",
463
+ "Au",
464
+ "Hg",
465
+ "Tl",
466
+ "Pb",
467
+ "Bi",
468
+ "Po",
469
+ "At",
470
+ "Rn",
471
+ "Fr",
472
+ "Ra",
473
+ "Ac",
474
+ "Th",
475
+ "Pa",
476
+ "U",
477
+ "Np",
478
+ "Pu",
479
+ "Am",
480
+ "Cm",
481
+ "Bk",
482
+ "Cf",
483
+ "Es",
484
+ "Fm",
485
+ "Md",
486
+ "No",
487
+ "Lr",
488
+ "Rf",
489
+ "Db",
490
+ "Sg",
491
+ "Bh",
492
+ "Hs",
493
+ "Mt",
494
+ "Ds",
495
+ "Rg",
496
+ "Cn",
497
+ "Nh",
498
+ "Fl",
499
+ "Mc",
500
+ "Lv",
501
+ "Ts",
502
+ "Og"
503
+ ]
504
+ },
505
+ {
506
+ "description": "Extra elements, used for convenience purposed",
507
+ "enum": [
508
+ "X",
509
+ "Vac"
510
+ ]
511
+ }
512
+ ],
513
+ "type": "string"
514
+ },
515
+ "id": {
516
+ "description": "integer id of this entry",
517
+ "type": "integer"
518
+ }
519
+ }
520
+ }
521
+ },
522
+ "coordinates": {
523
+ "$schema": "http://json-schema.org/draft-07/schema#",
524
+ "title": "atomic coordinates schema",
525
+ "description": "atomic coordinates schema",
526
+ "type": "array",
527
+ "items": {
528
+ "$schema": "http://json-schema.org/draft-07/schema#",
529
+ "title": "atomic coordinate schema",
530
+ "description": "coordinate of an atom",
531
+ "type": "object",
532
+ "required": [
533
+ "id",
534
+ "value"
535
+ ],
536
+ "properties": {
537
+ "value": {
538
+ "$schema": "http://json-schema.org/draft-07/schema#",
539
+ "title": "coordinate 3d schema",
540
+ "type": "array",
541
+ "minItems": 3,
542
+ "maxItems": 3,
543
+ "description": "value of this entry",
544
+ "items": {
545
+ "type": "number"
546
+ }
547
+ },
548
+ "id": {
549
+ "description": "integer id of this entry",
550
+ "type": "integer"
551
+ }
552
+ }
553
+ }
554
+ },
555
+ "units": {
556
+ "$schema": "http://json-schema.org/draft-07/schema#",
557
+ "title": "basis units enum",
558
+ "enum": [
559
+ "crystal",
560
+ "cartesian"
561
+ ],
562
+ "default": "crystal"
563
+ },
564
+ "labels": {
565
+ "$schema": "http://json-schema.org/draft-07/schema#",
566
+ "title": "atomic labels schema",
567
+ "description": "atomic labels schema",
568
+ "type": "array",
569
+ "items": {
570
+ "$schema": "http://json-schema.org/draft-07/schema#",
571
+ "title": "atomic label schema",
572
+ "description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
573
+ "type": "object",
574
+ "required": [
575
+ "id",
576
+ "value"
577
+ ],
578
+ "properties": {
579
+ "value": {
580
+ "anyOf": [
581
+ {
582
+ "type": [
583
+ "integer",
584
+ "string",
585
+ "number"
586
+ ]
587
+ },
588
+ {
589
+ "$schema": "http://json-schema.org/draft-07/schema#",
590
+ "title": "integer positive single digit",
591
+ "type": "integer",
592
+ "minimum": 1,
593
+ "maximum": 9
594
+ }
595
+ ],
596
+ "description": "value of this entry"
597
+ },
598
+ "id": {
599
+ "description": "integer id of this entry",
600
+ "type": "integer"
601
+ }
602
+ }
603
+ }
604
+ }
605
+ }
606
+ },
607
+ "lattice": {
608
+ "$schema": "http://json-schema.org/draft-07/schema#",
609
+ "title": "lattice schema",
610
+ "type": "object",
611
+ "required": [
612
+ "a",
613
+ "b",
614
+ "c",
615
+ "alpha",
616
+ "beta",
617
+ "gamma"
618
+ ],
619
+ "properties": {
620
+ "a": {
621
+ "description": "length of the first lattice vector",
622
+ "type": "number"
623
+ },
624
+ "b": {
625
+ "description": "length of the second lattice vector",
626
+ "type": "number"
627
+ },
628
+ "c": {
629
+ "description": "length of the third lattice vector",
630
+ "type": "number"
631
+ },
632
+ "alpha": {
633
+ "description": "angle between first and second lattice vector",
634
+ "type": "number"
635
+ },
636
+ "beta": {
637
+ "description": "angle between second and third lattice vector",
638
+ "type": "number"
639
+ },
640
+ "gamma": {
641
+ "description": "angle between first and third lattice vector",
642
+ "type": "number"
643
+ },
644
+ "vectors": {
645
+ "$schema": "http://json-schema.org/draft-07/schema#",
646
+ "title": "lattice vectors schema",
647
+ "type": "object",
648
+ "required": [
649
+ "a",
650
+ "b",
651
+ "c"
652
+ ],
653
+ "properties": {
654
+ "a": {
655
+ "$schema": "http://json-schema.org/draft-07/schema#",
656
+ "title": "vector 3d schema",
657
+ "type": "array",
658
+ "minItems": 3,
659
+ "maxItems": 3,
660
+ "items": {
661
+ "type": "number"
662
+ }
663
+ },
664
+ "b": {
665
+ "$schema": "http://json-schema.org/draft-07/schema#",
666
+ "title": "vector 3d schema",
667
+ "type": "array",
668
+ "minItems": 3,
669
+ "maxItems": 3,
670
+ "items": {
671
+ "type": "number"
672
+ }
673
+ },
674
+ "c": {
675
+ "$schema": "http://json-schema.org/draft-07/schema#",
676
+ "title": "vector 3d schema",
677
+ "type": "array",
678
+ "minItems": 3,
679
+ "maxItems": 3,
680
+ "items": {
681
+ "type": "number"
682
+ }
683
+ },
684
+ "alat": {
685
+ "description": "lattice parameter for fractional coordinates",
686
+ "type": "number",
687
+ "default": 1
688
+ },
689
+ "units": {
690
+ "$schema": "http://json-schema.org/draft-07/schema#",
691
+ "title": "lattice vectors units enum",
692
+ "enum": [
693
+ "angstrom",
694
+ "bohr"
695
+ ],
696
+ "default": "angstrom"
697
+ }
698
+ }
699
+ },
700
+ "type": {
701
+ "$schema": "http://json-schema.org/draft-07/schema#",
702
+ "title": "lattice type enum",
703
+ "type": "string",
704
+ "enum": [
705
+ "CUB",
706
+ "BCC",
707
+ "FCC",
708
+ "TET",
709
+ "MCL",
710
+ "ORC",
711
+ "ORCC",
712
+ "ORCF",
713
+ "ORCI",
714
+ "HEX",
715
+ "BCT",
716
+ "TRI",
717
+ "MCLC",
718
+ "RHL"
719
+ ],
720
+ "default": "TRI"
721
+ },
722
+ "units": {
723
+ "$schema": "http://json-schema.org/draft-07/schema#",
724
+ "title": "Lattice units schema",
725
+ "type": "object",
726
+ "default": {
727
+ "length": "angstrom",
728
+ "angle": "degree"
729
+ },
730
+ "properties": {
731
+ "length": {
732
+ "$schema": "http://json-schema.org/draft-07/schema#",
733
+ "title": "lattice units length enum",
734
+ "enum": [
735
+ "angstrom",
736
+ "bohr"
737
+ ],
738
+ "default": "angstrom"
739
+ },
740
+ "angle": {
741
+ "$schema": "http://json-schema.org/draft-07/schema#",
742
+ "title": "lattice units angle enum",
743
+ "enum": [
744
+ "degree",
745
+ "radian"
746
+ ],
747
+ "default": "degree"
748
+ }
749
+ }
750
+ }
751
+ }
752
+ },
753
+ "derivedProperties": {
754
+ "$schema": "http://json-schema.org/draft-07/schema#",
755
+ "title": "derived properties schema",
756
+ "type": "array",
757
+ "items": {
758
+ "oneOf": [
759
+ {
760
+ "$schema": "http://json-schema.org/draft-07/schema#",
761
+ "title": "volume schema",
762
+ "type": "object",
763
+ "required": [
764
+ "value"
765
+ ],
766
+ "properties": {
767
+ "name": {
768
+ "enum": [
769
+ "volume"
770
+ ]
771
+ },
772
+ "units": {
773
+ "enum": [
774
+ "angstrom^3"
775
+ ]
776
+ },
777
+ "value": {
778
+ "type": "number"
779
+ }
780
+ }
781
+ },
782
+ {
783
+ "$schema": "http://json-schema.org/draft-07/schema#",
784
+ "title": "density schema",
785
+ "type": "object",
786
+ "required": [
787
+ "value"
788
+ ],
789
+ "properties": {
790
+ "name": {
791
+ "enum": [
792
+ "density"
793
+ ]
794
+ },
795
+ "units": {
796
+ "enum": [
797
+ "g/cm^3"
798
+ ]
799
+ },
800
+ "value": {
801
+ "type": "number"
802
+ }
803
+ }
804
+ },
805
+ {
806
+ "$schema": "http://json-schema.org/draft-07/schema#",
807
+ "title": "symmetry schema",
808
+ "type": "object",
809
+ "properties": {
810
+ "pointGroupSymbol": {
811
+ "description": "point group symbol in Schoenflies notation",
812
+ "type": "string"
813
+ },
814
+ "spaceGroupSymbol": {
815
+ "description": "space group symbol in Hermann–Mauguin notation",
816
+ "type": "string"
817
+ },
818
+ "tolerance": {
819
+ "type": "object",
820
+ "description": "tolerance used for symmetry calculation",
821
+ "$schema": "http://json-schema.org/draft-07/schema#",
822
+ "title": "scalar schema",
823
+ "required": [
824
+ "value"
825
+ ],
826
+ "properties": {
827
+ "units": {
828
+ "enum": [
829
+ "angstrom"
830
+ ]
831
+ },
832
+ "value": {
833
+ "type": "number"
834
+ }
835
+ }
836
+ },
837
+ "name": {
838
+ "enum": [
839
+ "symmetry"
840
+ ]
841
+ }
842
+ }
843
+ },
844
+ {
845
+ "$schema": "http://json-schema.org/draft-07/schema#",
846
+ "title": "elemental-ratio",
847
+ "description": "ration of this element in the compound",
848
+ "type": "object",
849
+ "required": [
850
+ "value"
851
+ ],
852
+ "properties": {
853
+ "name": {
854
+ "enum": [
855
+ "elemental_ratio"
856
+ ]
857
+ },
858
+ "value": {
859
+ "type": "number",
860
+ "minimum": 0,
861
+ "maximum": 1
862
+ },
863
+ "element": {
864
+ "type": "string",
865
+ "description": "the element this ratio is for"
866
+ }
867
+ }
868
+ },
869
+ {
870
+ "$schema": "http://json-schema.org/draft-07/schema#",
871
+ "title": "p_norm",
872
+ "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
873
+ "type": "object",
874
+ "required": [
875
+ "value"
876
+ ],
877
+ "properties": {
878
+ "name": {
879
+ "enum": [
880
+ "p-norm"
881
+ ]
882
+ },
883
+ "degree": {
884
+ "type": "integer",
885
+ "description": "degree of the dimensionality of the norm"
886
+ },
887
+ "value": {
888
+ "type": "number"
889
+ }
890
+ }
891
+ },
892
+ {
893
+ "$schema": "http://json-schema.org/draft-07/schema#",
894
+ "title": "InChI representation schema",
895
+ "type": "object",
896
+ "required": [
897
+ "value"
898
+ ],
899
+ "properties": {
900
+ "name": {
901
+ "enum": [
902
+ "inchi"
903
+ ]
904
+ },
905
+ "value": {
906
+ "type": "string"
907
+ }
908
+ }
909
+ },
910
+ {
911
+ "$schema": "http://json-schema.org/draft-07/schema#",
912
+ "title": "InChI key representation schema",
913
+ "type": "object",
914
+ "required": [
915
+ "value"
916
+ ],
917
+ "properties": {
918
+ "name": {
919
+ "enum": [
920
+ "inchi_key"
921
+ ]
922
+ },
923
+ "value": {
924
+ "type": "string"
925
+ }
926
+ }
927
+ }
928
+ ],
929
+ "discriminator": {
930
+ "propertyName": "name"
931
+ },
932
+ "required": [
933
+ "name"
934
+ ]
935
+ }
936
+ },
937
+ "external": {
938
+ "$schema": "http://json-schema.org/draft-07/schema#",
939
+ "title": "database source schema",
940
+ "description": "information about a database source",
941
+ "type": "object",
942
+ "required": [
943
+ "id",
944
+ "source",
945
+ "origin"
946
+ ],
947
+ "properties": {
948
+ "id": {
949
+ "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",
950
+ "oneOf": [
951
+ {
952
+ "type": "string"
953
+ },
954
+ {
955
+ "type": "number"
956
+ }
957
+ ]
958
+ },
959
+ "source": {
960
+ "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
961
+ "type": "string"
962
+ },
963
+ "origin": {
964
+ "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).",
965
+ "type": "boolean"
966
+ },
967
+ "data": {
968
+ "description": "Original response from external source.",
969
+ "type": "object"
970
+ },
971
+ "doi": {
972
+ "description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
973
+ "type": "string"
974
+ },
975
+ "url": {
976
+ "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",
977
+ "type": "string"
978
+ }
979
+ }
980
+ },
981
+ "src": {
982
+ "$schema": "http://json-schema.org/draft-07/schema#",
983
+ "title": "file source schema",
984
+ "description": "file source with the information inside",
985
+ "type": "object",
986
+ "required": [
987
+ "filename",
988
+ "text",
989
+ "hash"
990
+ ],
991
+ "properties": {
992
+ "extension": {
993
+ "description": "file extension",
994
+ "type": "string"
995
+ },
996
+ "filename": {
997
+ "description": "file name without extension",
998
+ "type": "string"
999
+ },
1000
+ "text": {
1001
+ "description": "file content as raw text",
1002
+ "type": "string"
1003
+ },
1004
+ "hash": {
1005
+ "description": "MD5 hash based on file content",
1006
+ "type": "string"
1007
+ }
1008
+ }
1009
+ },
1010
+ "scaledHash": {
1011
+ "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
1012
+ "type": "string"
1013
+ },
1014
+ "icsdId": {
1015
+ "description": "Corresponding ICSD id of the material",
1016
+ "type": "integer"
1017
+ },
1018
+ "isNonPeriodic": {
1019
+ "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
1020
+ "type": "boolean"
1021
+ },
1022
+ "consistencyChecks": {
1023
+ "type": "array",
1024
+ "items": {
1025
+ "$schema": "http://json-schema.org/draft-07/schema#",
1026
+ "title": "material consistency check schema",
1027
+ "type": "object",
1028
+ "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.",
1029
+ "required": [
1030
+ "key",
1031
+ "name",
1032
+ "severity",
1033
+ "message"
1034
+ ],
1035
+ "properties": {
1036
+ "name": {
1037
+ "type": "string",
1038
+ "enum": [
1039
+ "default",
1040
+ "atomsTooClose",
1041
+ "atomsOverlap"
1042
+ ],
1043
+ "description": "Name of the consistency check that is performed, which is listed in an enum."
1044
+ },
1045
+ "key": {
1046
+ "type": "string",
1047
+ "description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
1048
+ },
1049
+ "severity": {
1050
+ "enum": [
1051
+ "info",
1052
+ "warning",
1053
+ "error"
1054
+ ],
1055
+ "description": "Severity level of the problem, which is used in UI to differentiate."
1056
+ },
1057
+ "message": {
1058
+ "type": "string",
1059
+ "description": "Message generated by the consistency check describing the problem."
1060
+ }
1061
+ }
1062
+ }
1063
+ },
1064
+ "_id": {
1065
+ "description": "entity identity",
1066
+ "type": "string"
1067
+ },
1068
+ "slug": {
1069
+ "description": "entity slug",
1070
+ "type": "string"
1071
+ },
1072
+ "systemName": {
1073
+ "type": "string"
1074
+ },
1075
+ "schemaVersion": {
1076
+ "description": "entity's schema version. Used to distinct between different schemas.",
1077
+ "type": "string",
1078
+ "default": "2022.8.16"
1079
+ },
1080
+ "name": {
1081
+ "description": "entity name",
1082
+ "type": "string"
1083
+ },
1084
+ "isDefault": {
1085
+ "description": "Identifies that entity is defaultable",
1086
+ "type": "boolean",
1087
+ "default": false
1088
+ },
1089
+ "metadata": {
1090
+ "type": "object"
1091
+ }
1092
+ }
1093
+ },
1094
+ "use_conventional_cell": {
1095
+ "type": "boolean",
1096
+ "description": "Use the conventional cell for the crystal structure",
1097
+ "default": true
1098
+ }
1099
+ }
1100
+ }