@mat3ra/esse 2026.3.7-0 → 2026.3.25-1
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/properties_directory/enum_options.json +2 -0
- package/dist/js/schema/properties_directory/scalar/homo_energy.json +42 -0
- package/dist/js/schema/properties_directory/scalar/lumo_energy.json +42 -0
- package/dist/js/schema/property/holder.json +82 -0
- package/dist/js/schema/software_directory/modeling/lammps.json +76 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +70 -1
- package/manifest/properties.yaml +12 -0
- package/package.json +18 -18
- package/schema/properties_directory/enum_options.json +2 -0
- package/schema/properties_directory/scalar/homo_energy.json +21 -0
- package/schema/properties_directory/scalar/lumo_energy.json +21 -0
- package/schema/property/holder.json +6 -0
- package/schema/software_directory/modeling/lammps.json +40 -0
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{
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"$id": "properties-directory/scalar/homo-energy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "HOMO energy property schema",
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"type": "object",
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"required": [
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"name",
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"units",
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"value"
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],
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"properties": {
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"name": {
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"enum": [
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"homo_energy"
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],
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"type": "string"
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},
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"units": {
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"oneOf": [
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{
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"enum": [
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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]
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},
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{
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"enum": [
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"eV/A^2"
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]
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}
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]
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},
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"value": {
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"type": "number"
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}
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}
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}
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{
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"$id": "properties-directory/scalar/lumo-energy",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "LUMO energy property schema",
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"type": "object",
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"required": [
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"name",
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"units",
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"value"
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],
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"properties": {
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"name": {
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"enum": [
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"lumo_energy"
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],
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"type": "string"
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},
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"units": {
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"oneOf": [
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{
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"enum": [
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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]
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},
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"enum": [
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"eV/A^2"
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"value": {
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"type": "number"
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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": "HOMO energy property schema",
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"type": "object",
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"required": [
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"name",
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],
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"properties": {
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"name": {
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"enum": [
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"homo_energy"
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],
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"type": "string"
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"units": {
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"oneOf": [
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"enum": [
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"eV/atom"
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]
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"enum": [
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"eV/A^2"
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]
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}
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]
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},
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"value": {
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"type": "number"
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},
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Ionization potential scalar property schema",
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "LUMO energy property schema",
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"type": "object",
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"required": [
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"name",
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"value"
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"properties": {
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"name": {
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"enum": [
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"lumo_energy"
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],
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"type": "string"
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},
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"units": {
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"oneOf": [
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"enum": [
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"kJ/mol",
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"eV",
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"J/mol",
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"hartree",
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"cm-1",
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"Ry",
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"enum": [
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}
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"value": {
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},
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "Stress tensor property schema",
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{
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"$id": "software-directory/modeling/lammps",
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "LAMMPS",
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"type": "object",
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"properties": {
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"name": {
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"enum": [
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"lammps"
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],
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"description": "entity name",
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"type": "string"
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},
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"summary": {
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"enum": [
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"LAMMPS"
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],
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"description": "Application's short description.",
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"type": "string"
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},
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"version": {
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"enum": [
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"2025.07.22.2"
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],
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"description": "Application version. e.g. 5.3.5",
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"type": "string"
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},
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"build": {
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"enum": [
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"GNU",
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"Intel",
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"CUDA"
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],
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"description": "Application build. e.g. VTST",
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"type": "string"
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},
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"exec": {
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"enum": [
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"lmp"
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},
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"shortName": {
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"description": "The short name of the application. e.g. qe",
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"type": "string"
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},
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"isDefault": {
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"description": "Whether the build is the default build",
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"type": "boolean",
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"default": false
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},
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"hasAdvancedComputeOptions": {
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"description": "Whether advanced compute options are present",
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"type": "boolean"
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},
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"isLicensed": {
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"description": "Whether licensing is present",
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"type": "boolean"
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},
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"_id": {
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"description": "entity identity",
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"type": "string"
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},
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"slug": {
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"description": "entity slug",
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"type": "string"
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"systemName": {
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"type": "string"
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},
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"schemaVersion": {
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"description": "entity's schema version. Used to distinct between different schemas.",
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"type": "string",
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"default": "2022.8.16"
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}
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}
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}
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