@mat3ra/esse 2026.5.30-0 → 2026.6.12-0
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/example/core/reusable/formation_energy_contribution.json +9 -0
- package/dist/js/example/properties_directory/non_scalar/formation_energy_contributions.json +32 -0
- package/dist/js/schema/core/reusable/formation_energy_contribution.json +53 -0
- package/dist/js/schema/job.json +15 -28
- package/dist/js/schema/properties_directory/enum_options.json +8 -1
- package/dist/js/schema/properties_directory/non_scalar/formation_energy_contributions.json +73 -0
- package/dist/js/schema/properties_directory/non_scalar/workflow.json +15 -28
- package/dist/js/schema/property/holder.json +87 -28
- package/dist/js/schema/software_directory/modeling/unit/execution.json +15 -28
- package/dist/js/schema/software_directory/scripting/unit/execution.json +15 -28
- package/dist/js/schema/workflow/base.json +15 -28
- package/dist/js/schema/workflow/subworkflow/mixin.json +15 -28
- package/dist/js/schema/workflow/subworkflow/unit.json +15 -28
- package/dist/js/schema/workflow/subworkflow.json +15 -28
- package/dist/js/schema/workflow/unit/context/_extra_data_material_hash.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/boundaryConditions.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/collinearMagnetization.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/grid.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/hubbard_u.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/input.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/nonCollinearMagnetization.json +2 -4
- package/dist/js/schema/workflow/unit/context/item/path.json +2 -4
- package/dist/js/schema/workflow/unit/context/item.json +14 -28
- package/dist/js/schema/workflow/unit/execution.json +15 -28
- package/dist/js/schema/workflow/unit/mixins/execution.json +15 -28
- package/dist/js/schema/workflow.json +15 -28
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +505 -100
- package/example/core/reusable/formation_energy_contribution.json +9 -0
- package/example/properties_directory/non-scalar/formation_energy_contributions.json +32 -0
- package/manifest/properties.yaml +5 -0
- package/package.json +1 -1
- package/schema/core/reusable/formation_energy_contribution.json +53 -0
- package/schema/properties_directory/enum_options.json +8 -1
- package/schema/properties_directory/non-scalar/formation_energy_contributions.json +24 -0
- package/schema/property/holder.json +3 -0
- package/schema/workflow/unit/context/_extra_data_material_hash.json +3 -5
- package/schema/workflow/unit/mixins/execution.json +1 -0
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@@ -0,0 +1,32 @@
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{
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"name": "formation_energy_contributions",
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"values": [
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{
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"formula": "SiC",
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"n_atoms": 4,
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"is_elemental": false,
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"total_energy": -520.003969643439,
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"total_energy_per_atom": -130.00099241085974,
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"precision_value": 8192,
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"precision_metric": "KPPRA"
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},
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{
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"formula": "Si",
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"n_atoms": 2,
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"is_elemental": true,
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"total_energy": -261.003969643439,
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"total_energy_per_atom": -130.5019848217195,
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"precision_value": 8192,
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"precision_metric": "KPPRA"
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},
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{
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"formula": "C",
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"n_atoms": 2,
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"is_elemental": true,
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"total_energy": -321.003969643439,
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"total_energy_per_atom": -160.5019848217195,
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"precision_value": 8000,
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"precision_metric": "KPPRA"
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}
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]
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}
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{
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"$id": "core/reusable/formation-energy-contribution",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Formation energy contribution schema",
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"description": "Total energy contribution of one material used in formation energy calculation.",
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"type": "object",
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"required": [
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"formula",
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"n_atoms",
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"is_elemental",
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"total_energy",
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"total_energy_per_atom",
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"precision_metric",
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"precision_value"
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],
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"properties": {
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"formula": {
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"description": "formula or label for the material used in the formation energy calculation",
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"type": "string"
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},
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"n_atoms": {
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"description": "number of atoms in the material",
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"type": "integer"
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},
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"is_elemental": {
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"description": "whether the material is an elemental reference",
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"type": "boolean"
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},
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"total_energy": {
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"description": "total energy of the material",
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"type": "number"
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},
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"total_energy_per_atom": {
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"description": "total energy per atom of the material",
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"type": "number"
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},
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"precision_value": {
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"description": "precision value for the total energy property",
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"type": "number",
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"default": -1
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},
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"precision_metric": {
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"description": "metric used to report total energy precision",
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"type": "string",
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"enum": [
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"unknown",
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"KPPRA",
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"spacing"
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],
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"default": "unknown"
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}
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}
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}
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package/dist/js/schema/job.json
CHANGED
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},
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"context": {
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"type": "array",
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"default": [],
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "context item schema",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"type": "object",
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"required": [
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"materialHash"
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],
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"properties": {
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"materialHash": {
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"type": "string"
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"type": "string",
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"description": "UI only property used to track material change for re-render"
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}
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}
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},
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"type": "object",
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"required": [
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"properties": {
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"materialHash": {
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"type": "string"
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"type": "string",
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"description": "UI only property used to track material change for re-render"
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}
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}
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},
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"type": "object",
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"required": [
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"properties": {
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"description": "UI only property used to track material change for re-render"
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"scalar",
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"non-scalar",
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"tensor",
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"object",
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"array-of-objects"
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"ScalarPropertyEnum": {
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"total_energy_contributions"
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"ArrayOfObjectsPropertyEnum": {
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"type": "string",
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"enum": [
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"formation_energy_contributions"
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"ProtoPropertyEnum": {
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{
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"$id": "properties-directory/non-scalar/formation-energy-contributions",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Formation energy contributions property schema",
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"description": "Elemental reference total energies used to calculate formation energy.",
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"type": "object",
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"required": [
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"name",
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"values"
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"properties": {
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"name": {
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"enum": [
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"formation_energy_contributions"
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"values": {
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Formation energy contribution schema",
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"description": "Total energy contribution of one material used in formation energy calculation.",
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"type": "object",
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"required": [
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"is_elemental",
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"total_energy",
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"total_energy_per_atom",
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"precision_metric",
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"precision_value"
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"properties": {
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"formula": {
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"description": "formula or label for the material used in the formation energy calculation",
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"n_atoms": {
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"is_elemental": {
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"description": "whether the material is an elemental reference",
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"type": "boolean"
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"total_energy": {
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"description": "total energy of the material",
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"type": "number"
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"total_energy_per_atom": {
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"description": "total energy per atom of the material",
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"precision_value": {
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"description": "precision value for the total energy property",
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"type": "number",
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"precision_metric": {
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "context item schema",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"properties": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"properties": {
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"description": "UI only property used to track material change for re-render"
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"properties": {
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"description": "UI only property used to track material change for re-render"
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@@ -2971,12 +2964,10 @@
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"properties": {
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"description": "UI only property used to track material change for re-render"
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@@ -3177,12 +3168,10 @@
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "extraData with materialHash schema",
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"properties": {
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"materialHash": {
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"description": "UI only property used to track material change for re-render"
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@@ -3326,12 +3315,10 @@
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"$schema": "http://json-schema.org/draft-07/schema#",
|
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"title": "extraData with materialHash schema",
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"properties": {
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"materialHash": {
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|
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}
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@@ -1254,6 +1254,78 @@
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|
"name"
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]
|
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|
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{
|
|
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|
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"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
+
"title": "Formation energy contributions property schema",
|
|
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|
+
"description": "Elemental reference total energies used to calculate formation energy.",
|
|
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|
+
"type": "object",
|
|
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|
+
"properties": {
|
|
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|
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"name": {
|
|
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"enum": [
|
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|
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]
|
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},
|
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"values": {
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"items": {
|
|
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"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
+
"title": "Formation energy contribution schema",
|
|
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+
"description": "Total energy contribution of one material used in formation energy calculation.",
|
|
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"type": "object",
|
|
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"required": [
|
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"formula",
|
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"n_atoms",
|
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|
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"is_elemental",
|
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|
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|
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|
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|
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],
|
|
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|
+
"properties": {
|
|
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|
+
"formula": {
|
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+
"description": "formula or label for the material used in the formation energy calculation",
|
|
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|
+
"type": "string"
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|
+
},
|
|
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"n_atoms": {
|
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"description": "number of atoms in the material",
|
|
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+
"type": "integer"
|
|
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|
+
},
|
|
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|
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"is_elemental": {
|
|
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|
+
"description": "whether the material is an elemental reference",
|
|
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"type": "boolean"
|
|
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|
+
},
|
|
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+
"total_energy": {
|
|
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|
+
"description": "total energy of the material",
|
|
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|
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"type": "number"
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|
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+
},
|
|
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|
+
"total_energy_per_atom": {
|
|
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|
+
"description": "total energy per atom of the material",
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|
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+
"type": "number"
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|
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|
+
},
|
|
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|
+
"precision_value": {
|
|
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|
+
"description": "precision value for the total energy property",
|
|
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|
+
"type": "number",
|
|
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|
+
"default": -1
|
|
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|
+
},
|
|
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|
+
"precision_metric": {
|
|
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|
+
"description": "metric used to report total energy precision",
|
|
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|
+
"type": "string",
|
|
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|
+
"enum": [
|
|
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|
+
"unknown",
|
|
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|
+
"KPPRA",
|
|
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|
+
"spacing"
|
|
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|
+
],
|
|
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|
+
"default": "unknown"
|
|
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|
+
}
|
|
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|
+
}
|
|
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|
+
}
|
|
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|
+
}
|
|
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|
+
},
|
|
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|
+
"required": [
|
|
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|
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"name",
|
|
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|
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"values"
|
|
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|
+
]
|
|
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|
+
},
|
|
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|
{
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
"title": "Phonon density of states property schema",
|
|
@@ -4074,6 +4146,7 @@
|
|
|
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|
},
|
|
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|
"context": {
|
|
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|
"type": "array",
|
|
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|
+
"default": [],
|
|
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|
"items": {
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
"title": "context item schema",
|
|
@@ -4775,12 +4848,10 @@
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
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|
"title": "extraData with materialHash schema",
|
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|
"type": "object",
|
|
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|
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"required": [
|
|
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|
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|
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],
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|
"properties": {
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|
"materialHash": {
|
|
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|
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"type": "string"
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|
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|
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"description": "UI only property used to track material change for re-render"
|
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|
}
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|
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},
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|
@@ -4911,12 +4982,10 @@
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|
"$schema": "http://json-schema.org/draft-07/schema#",
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|
"title": "extraData with materialHash schema",
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|
"type": "object",
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|
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|
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|
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],
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|
"properties": {
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|
"materialHash": {
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|
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"type": "string"
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|
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|
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"description": "UI only property used to track material change for re-render"
|
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|
}
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|
}
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|
},
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|
@@ -4972,12 +5041,10 @@
|
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
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|
"title": "extraData with materialHash schema",
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|
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|
"type": "object",
|
|
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|
-
"required": [
|
|
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|
-
"materialHash"
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|
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|
-
],
|
|
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|
"properties": {
|
|
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|
"materialHash": {
|
|
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|
-
"type": "string"
|
|
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|
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"type": "string",
|
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|
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"description": "UI only property used to track material change for re-render"
|
|
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|
}
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|
}
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|
},
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|
@@ -5086,12 +5153,10 @@
|
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
"title": "extraData with materialHash schema",
|
|
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|
"type": "object",
|
|
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|
-
"required": [
|
|
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|
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"materialHash"
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|
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|
-
],
|
|
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|
"properties": {
|
|
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|
"materialHash": {
|
|
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|
-
"type": "string"
|
|
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|
+
"type": "string",
|
|
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|
+
"description": "UI only property used to track material change for re-render"
|
|
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|
}
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|
}
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|
},
|
|
@@ -5293,12 +5358,10 @@
|
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
"title": "extraData with materialHash schema",
|
|
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|
"type": "object",
|
|
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|
-
"required": [
|
|
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|
-
"materialHash"
|
|
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|
-
],
|
|
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|
"properties": {
|
|
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|
"materialHash": {
|
|
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|
-
"type": "string"
|
|
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|
+
"type": "string",
|
|
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|
+
"description": "UI only property used to track material change for re-render"
|
|
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|
}
|
|
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|
}
|
|
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|
},
|
|
@@ -5499,12 +5562,10 @@
|
|
|
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|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
"title": "extraData with materialHash schema",
|
|
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|
"type": "object",
|
|
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|
-
"required": [
|
|
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|
-
"materialHash"
|
|
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|
-
],
|
|
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5565
|
"properties": {
|
|
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|
"materialHash": {
|
|
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|
-
"type": "string"
|
|
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|
+
"type": "string",
|
|
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|
+
"description": "UI only property used to track material change for re-render"
|
|
5508
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|
}
|
|
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5570
|
}
|
|
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5571
|
},
|
|
@@ -5648,12 +5709,10 @@
|
|
|
5648
5709
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
5649
5710
|
"title": "extraData with materialHash schema",
|
|
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5711
|
"type": "object",
|
|
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|
-
"required": [
|
|
5652
|
-
"materialHash"
|
|
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|
-
],
|
|
5654
5712
|
"properties": {
|
|
5655
5713
|
"materialHash": {
|
|
5656
|
-
"type": "string"
|
|
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|
+
"type": "string",
|
|
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|
+
"description": "UI only property used to track material change for re-render"
|
|
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|
}
|
|
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|
}
|
|
5659
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|
},
|