@mat3ra/esse 2026.6.30-0 → 2026.7.13-0
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.
- package/dist/js/schema/materials_category/defective_structures/three_dimensional/solid_solution/configuration.json +2789 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +1270 -0
- package/package.json +1 -1
- package/schema/materials_category/defective_structures/three-dimensional/solid_solution/configuration.json +59 -0
- package/schema/materials_category/manifest.yaml +3 -1
package/package.json
CHANGED
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@@ -0,0 +1,59 @@
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{
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"$id": "materials-category/defective-structures/three-dimensional/solid-solution/configuration",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Solid Solution Configuration Schema",
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"description": "Configuration for a solid solution: a crystal with partial element substitution, using merge operation.",
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"allOf": [
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{
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"$ref": "../../../../materials_category_components/operations/core/combinations/merge.json"
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}
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],
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"properties": {
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"crystal": {
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"$ref": "../../../../materials_category_components/entities/core/three-dimensional/crystal.json"
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},
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"source_element": {
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"description": "Element to partially replace (e.g. Hf).",
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"type": "string"
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},
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"target_element": {
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"description": "Replacement element (e.g. Zr).",
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"type": "string"
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},
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"target_concentration": {
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"description": "Requested fraction of source element sites to replace (0.0-1.0).",
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"type": "number",
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"minimum": 0.0,
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"maximum": 1.0
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},
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"actual_concentration": {
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"description": "Achievable fraction after supercell discretization and site rounding (0.0-1.0).",
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"type": "number",
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"minimum": 0.0,
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"maximum": 1.0
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},
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"merge_components": {
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"type": "array",
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"items": [
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{
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"$ref": "../../../../materials_category_components/entities/core/three-dimensional/crystal.json"
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},
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{
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"$ref": "../../../../materials_category_components/entities/auxiliary/zero-dimensional/point_defect_site.json"
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}
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]
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},
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"merge_method": {
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"default": "REPLACE"
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}
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},
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"required": [
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"crystal",
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"source_element",
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"target_element",
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"target_concentration",
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"actual_concentration",
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"merge_components",
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"merge_method"
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]
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}
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@@ -71,6 +71,8 @@ materials_category:
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- interface
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defective_structures:
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three-dimensional:
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- solid_solution
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two-dimensional:
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- adatom
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- grain_boundary_planar
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@@ -83,7 +85,7 @@ materials_category:
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- interstitial
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- substitutional
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- vacancy
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-
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processed_structures:
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two-dimensional:
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