@mat3ra/esse 2025.10.8-0 → 2025.11.7-0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (49) hide show
  1. package/dist/js/example/apse/db/materials_project/2025.9.25/summary.json +1172 -0
  2. package/dist/js/example/apse/db/materials_project/legacy/material.json +234 -0
  3. package/dist/js/schema/apse/db/materials_project/2025.9.25/summary.json +2803 -0
  4. package/dist/js/schema/apse/db/materials_project/legacy/material.json +297 -0
  5. package/dist/js/schema/apse/db/third_party_sources.json +20 -0
  6. package/dist/js/schema/material.json +9 -3
  7. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +81 -27
  8. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +81 -27
  9. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +36 -12
  10. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +81 -27
  11. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +54 -18
  12. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +54 -18
  13. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +9 -3
  14. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +18 -6
  15. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +18 -6
  16. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +9 -3
  17. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +9 -3
  18. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +27 -9
  19. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +18 -6
  20. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +18 -6
  21. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +18 -6
  22. package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +18 -6
  23. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +9 -3
  24. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +9 -3
  25. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +9 -3
  26. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +9 -3
  27. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +9 -3
  28. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +9 -3
  29. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +9 -3
  30. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +9 -3
  31. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +9 -3
  32. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +9 -3
  33. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +9 -3
  34. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +9 -3
  35. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +9 -3
  36. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +9 -3
  37. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +9 -3
  38. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +27 -9
  39. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +9 -3
  40. package/dist/js/schemas.json +1 -1
  41. package/dist/js/types.d.ts +1372 -100
  42. package/dist/js/types.js +1 -1
  43. package/example/apse/db/materials_project/2025.9.25/summary.json +1172 -0
  44. package/example/apse/db/materials_project/legacy/material.json +234 -0
  45. package/package.json +1 -1
  46. package/schema/apse/db/materials_project/2025.9.25/summary.json +1265 -0
  47. package/schema/apse/db/materials_project/legacy/material.json +297 -0
  48. package/schema/apse/db/third_party_sources.json +20 -0
  49. package/schema/material.json +8 -2
package/dist/js/schema/apse/db/materials_project/legacy/material.json ADDED
@@ -0,0 +1,297 @@
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+ {
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+ "$id": "apse/db/materials-project/legacy/material",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Materials Project Legacy Material schema",
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+ "description": "JSON schema for Materials Project API legacy material endpoint response",
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+ "type": "object",
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+ "required": [
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+ "material_id",
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+ "energy",
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+ "energy_per_atom",
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+ "volume",
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+ "formation_energy_per_atom",
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+ "nsites",
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+ "unit_cell_formula",
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+ "pretty_formula",
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+ "is_hubbard",
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+ "elements",
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+ "nelements",
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+ "e_above_hull",
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+ "hubbards",
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+ "is_compatible",
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+ "spacegroup",
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+ "task_ids",
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+ "band_gap",
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+ "density",
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+ "icsd_ids",
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+ "cif",
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+ "total_magnetization",
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+ "oxide_type",
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+ "tags",
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+ "deprecated",
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+ "full_formula"
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+ ],
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+ "properties": {
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+ "energy": {
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+ "type": "number",
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+ "description": "Total energy"
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+ },
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+ "energy_per_atom": {
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+ "type": "number",
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+ "description": "Energy per atom"
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+ },
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+ "volume": {
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+ "type": "number",
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+ "description": "Unit cell volume"
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+ },
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+ "formation_energy_per_atom": {
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+ "type": "number",
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+ "description": "Formation energy per atom"
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+ },
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+ "nsites": {
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+ "type": "integer",
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+ "description": "Number of sites in unit cell"
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+ },
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+ "unit_cell_formula": {
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+ "type": "object",
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+ "description": "Unit cell formula as element counts",
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+ "additionalProperties": {
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+ "type": "number"
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+ }
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+ },
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+ "pretty_formula": {
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+ "type": "string",
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+ "description": "Pretty formatted chemical formula"
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+ },
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+ "is_hubbard": {
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+ "type": "boolean",
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+ "description": "Whether Hubbard U correction was applied"
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+ },
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+ "elements": {
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+ "type": "array",
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+ "description": "List of elements in the material",
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+ "items": {
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+ "type": "string"
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+ }
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+ },
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+ "nelements": {
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+ "type": "integer",
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+ "description": "Number of distinct elements"
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+ },
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+ "e_above_hull": {
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+ "type": [
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+ "number",
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+ "null"
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+ ],
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+ "description": "Energy above convex hull"
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+ },
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+ "hubbards": {
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+ "type": "object",
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+ "description": "Hubbard U values",
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+ "additionalProperties": true
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+ },
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+ "is_compatible": {
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+ "type": "boolean",
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+ "description": "Whether material is compatible"
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+ },
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+ "spacegroup": {
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+ "type": "object",
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+ "description": "Spacegroup information",
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+ "properties": {
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+ "symprec": {
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+ "type": "number"
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+ },
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+ "source": {
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+ "type": "string"
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+ },
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+ "symbol": {
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+ "type": "string"
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+ },
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+ "number": {
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+ "type": "integer"
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+ },
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+ "point_group": {
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+ "type": "string"
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+ },
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+ "crystal_system": {
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+ "type": "string"
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+ },
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+ "hall": {
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+ "type": "string"
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+ }
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+ }
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+ },
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+ "task_ids": {
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+ "type": "array",
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+ "description": "List of task IDs",
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+ "items": {
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+ "type": "string"
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+ }
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+ },
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+ "band_gap": {
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+ "type": "number",
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+ "description": "Band gap value"
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+ },
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+ "density": {
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+ "type": "number",
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+ "description": "Material density"
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+ },
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+ "icsd_id": {
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+ "type": [
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+ "integer",
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+ "null"
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+ ],
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+ "description": "ICSD ID (single)"
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+ },
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+ "icsd_ids": {
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+ "type": "array",
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+ "description": "List of ICSD IDs",
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+ "items": {
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+ "type": "integer"
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+ }
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+ },
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+ "cif": {
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+ "type": "string",
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+ "description": "CIF file content"
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+ },
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+ "total_magnetization": {
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+ "type": "number",
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+ "description": "Total magnetization"
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+ },
161
+ "material_id": {
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+ "type": "string",
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+ "description": "Material ID from Materials Project"
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+ },
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+ "oxide_type": {
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+ "type": "string",
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+ "description": "Oxide type classification"
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+ },
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+ "tags": {
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+ "type": "array",
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+ "description": "Material tags/names",
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+ "items": {
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+ "type": "string"
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+ }
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+ },
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+ "elasticity": {
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+ "type": [
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+ "object",
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+ "null"
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+ ],
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+ "description": "Elasticity data",
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+ "properties": {
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+ "G_Reuss": {
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+ "type": "number",
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+ "description": "Reuss shear modulus in GPa"
186
+ },
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+ "G_VRH": {
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+ "type": "number",
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+ "description": "Voigt-Reuss-Hill shear modulus in GPa"
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+ },
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+ "G_Voigt": {
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+ "type": "number",
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+ "description": "Voigt shear modulus in GPa"
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+ },
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+ "G_Voigt_Reuss_Hill": {
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+ "type": "number",
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+ "description": "Voigt-Reuss-Hill shear modulus in GPa (alternative field)"
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+ },
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+ "K_Reuss": {
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+ "type": "number",
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+ "description": "Reuss bulk modulus in GPa"
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+ },
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+ "K_VRH": {
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+ "type": "number",
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+ "description": "Voigt-Reuss-Hill bulk modulus in GPa"
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+ },
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+ "K_Voigt": {
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+ "type": "number",
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+ "description": "Voigt bulk modulus in GPa"
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+ },
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+ "K_Voigt_Reuss_Hill": {
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+ "type": "number",
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+ "description": "Voigt-Reuss-Hill bulk modulus in GPa (alternative field)"
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+ },
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+ "elastic_anisotropy": {
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+ "type": "number",
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+ "description": "Elastic anisotropy"
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+ },
219
+ "elastic_tensor": {
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+ "type": "array",
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+ "description": "6x6 elastic tensor in GPa",
222
+ "items": {
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+ "type": "array",
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+ "items": {
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+ "type": "number"
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+ }
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+ }
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+ },
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+ "homogeneous_poisson": {
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+ "type": "number",
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+ "description": "Homogeneous Poisson ratio"
232
+ },
233
+ "poisson_ratio": {
234
+ "type": "number",
235
+ "description": "Poisson ratio"
236
+ },
237
+ "universal_anisotropy": {
238
+ "type": "number",
239
+ "description": "Universal elastic anisotropy"
240
+ },
241
+ "elastic_tensor_original": {
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+ "type": "array",
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+ "description": "Original 6x6 elastic tensor in GPa",
244
+ "items": {
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+ "type": "array",
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+ "items": {
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+ "type": "number"
248
+ }
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+ }
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+ },
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+ "compliance_tensor": {
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+ "type": "array",
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+ "description": "6x6 compliance tensor in GPa^-1",
254
+ "items": {
255
+ "type": "array",
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+ "items": {
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+ "type": "number"
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+ }
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+ }
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+ },
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+ "warnings": {
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+ "type": "array",
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+ "description": "Warnings about elastic properties",
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+ "items": {
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+ "type": "string"
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+ }
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+ },
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+ "nsites": {
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+ "type": "integer",
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+ "description": "Number of sites in the structure"
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+ }
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+ }
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+ },
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+ "piezo": {
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+ "type": [
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+ "object",
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+ "null"
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+ ],
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+ "description": "Piezoelectric data"
280
+ },
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+ "diel": {
282
+ "type": [
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+ "object",
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+ "null"
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+ ],
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+ "description": "Dielectric data"
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+ },
288
+ "deprecated": {
289
+ "type": "boolean",
290
+ "description": "Whether material is deprecated"
291
+ },
292
+ "full_formula": {
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+ "type": "string",
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+ "description": "Full chemical formula"
295
+ }
296
+ }
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+ }
package/dist/js/schema/apse/db/third_party_sources.json ADDED
@@ -0,0 +1,20 @@
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+ {
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+ "$id": "apse/db/third-party-sources",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "third party sources",
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+ "type": "object",
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+ "required": [
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+ "source"
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+ ],
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+ "properties": {
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+ "source": {
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+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
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+ "2dmatpedia"
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+ ]
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+ }
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+ }
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+ }
package/dist/js/schema/material.json CHANGED
@@ -604,8 +604,8 @@
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  "type": "object",
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  "required": [
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  "id",
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- "source",
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- "origin"
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+ "origin",
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+ "source"
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  ],
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  "properties": {
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  "id": {
@@ -621,7 +621,13 @@
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  },
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  "source": {
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
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- "type": "string"
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+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
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+ "2dmatpedia"
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+ ]
625
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  },
626
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  "origin": {
627
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  "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).",
package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json CHANGED
@@ -822,8 +822,8 @@
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  "type": "object",
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  "required": [
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  "id",
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- "source",
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- "origin"
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+ "origin",
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+ "source"
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  ],
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  "properties": {
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  "id": {
@@ -839,7 +839,13 @@
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  },
840
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  "source": {
841
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
842
- "type": "string"
842
+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
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+ "2dmatpedia"
848
+ ]
843
849
  },
844
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  "origin": {
845
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  "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).",
@@ -1613,8 +1619,8 @@
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  "type": "object",
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  "required": [
1615
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  "id",
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- "source",
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- "origin"
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+ "origin",
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+ "source"
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  ],
1619
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  "properties": {
1620
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  "id": {
@@ -1630,7 +1636,13 @@
1630
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  },
1631
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  "source": {
1632
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
1633
- "type": "string"
1639
+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
1643
+ "ICSD",
1644
+ "2dmatpedia"
1645
+ ]
1634
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  },
1635
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  "origin": {
1636
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  "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).",
@@ -2655,8 +2667,8 @@
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  "type": "object",
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  "required": [
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  "id",
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- "source",
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- "origin"
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+ "origin",
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+ "source"
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  ],
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  "properties": {
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  "id": {
@@ -2672,7 +2684,13 @@
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  },
2673
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  "source": {
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
2675
- "type": "string"
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+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
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+ "2dmatpedia"
2693
+ ]
2676
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  },
2677
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  "origin": {
2678
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  "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).",
@@ -3446,8 +3464,8 @@
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  "type": "object",
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  "required": [
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  "id",
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- "source",
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- "origin"
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+ "origin",
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+ "source"
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  ],
3452
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  "properties": {
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  "id": {
@@ -3463,7 +3481,13 @@
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  },
3464
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  "source": {
3465
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
3466
- "type": "string"
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+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
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+ "2dmatpedia"
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+ ]
3467
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  },
3468
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  "origin": {
3469
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  "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).",
@@ -4447,8 +4471,8 @@
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  "type": "object",
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  "required": [
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  "id",
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- "source",
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- "origin"
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+ "origin",
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+ "source"
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  ],
4453
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  "properties": {
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  "id": {
@@ -4464,7 +4488,13 @@
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  },
4465
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  "source": {
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
4467
- "type": "string"
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+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
4496
+ "2dmatpedia"
4497
+ ]
4468
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  },
4469
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  "origin": {
4470
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  "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).",
@@ -5238,8 +5268,8 @@
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  "type": "object",
5239
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  "required": [
5240
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  "id",
5241
- "source",
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- "origin"
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+ "origin",
5272
+ "source"
5243
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  ],
5244
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  "properties": {
5245
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  "id": {
@@ -5255,7 +5285,13 @@
5255
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  },
5256
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  "source": {
5257
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  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
5258
- "type": "string"
5288
+ "type": "string",
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+ "enum": [
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+ "MaterialsProject",
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+ "MaterialsProjectLegacy",
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+ "ICSD",
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+ "2dmatpedia"
5294
+ ]
5259
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  },
5260
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  "origin": {
5261
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  "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).",
@@ -6280,8 +6316,8 @@
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  "type": "object",
6281
6317
  "required": [
6282
6318
  "id",
6283
- "source",
6284
- "origin"
6319
+ "origin",
6320
+ "source"
6285
6321
  ],
6286
6322
  "properties": {
6287
6323
  "id": {
@@ -6297,7 +6333,13 @@
6297
6333
  },
6298
6334
  "source": {
6299
6335
  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
6300
- "type": "string"
6336
+ "type": "string",
6337
+ "enum": [
6338
+ "MaterialsProject",
6339
+ "MaterialsProjectLegacy",
6340
+ "ICSD",
6341
+ "2dmatpedia"
6342
+ ]
6301
6343
  },
6302
6344
  "origin": {
6303
6345
  "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).",
@@ -7071,8 +7113,8 @@
7071
7113
  "type": "object",
7072
7114
  "required": [
7073
7115
  "id",
7074
- "source",
7075
- "origin"
7116
+ "origin",
7117
+ "source"
7076
7118
  ],
7077
7119
  "properties": {
7078
7120
  "id": {
@@ -7088,7 +7130,13 @@
7088
7130
  },
7089
7131
  "source": {
7090
7132
  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
7091
- "type": "string"
7133
+ "type": "string",
7134
+ "enum": [
7135
+ "MaterialsProject",
7136
+ "MaterialsProjectLegacy",
7137
+ "ICSD",
7138
+ "2dmatpedia"
7139
+ ]
7092
7140
  },
7093
7141
  "origin": {
7094
7142
  "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).",
@@ -7899,8 +7947,8 @@
7899
7947
  "type": "object",
7900
7948
  "required": [
7901
7949
  "id",
7902
- "source",
7903
- "origin"
7950
+ "origin",
7951
+ "source"
7904
7952
  ],
7905
7953
  "properties": {
7906
7954
  "id": {
@@ -7916,7 +7964,13 @@
7916
7964
  },
7917
7965
  "source": {
7918
7966
  "description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
7919
- "type": "string"
7967
+ "type": "string",
7968
+ "enum": [
7969
+ "MaterialsProject",
7970
+ "MaterialsProjectLegacy",
7971
+ "ICSD",
7972
+ "2dmatpedia"
7973
+ ]
7920
7974
  },
7921
7975
  "origin": {
7922
7976
  "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).",