@mat3ra/esse 2026.7.14-0 → 2026.7.21-0

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Files changed (12) hide show
  1. package/dist/js/example/properties_directory/scalar/defect_formation_energy.json +5 -0
  2. package/dist/js/schema/properties_directory/enum_options.json +1 -0
  3. package/dist/js/schema/properties_directory/scalar/defect_formation_energy.json +43 -0
  4. package/dist/js/schema/property/holder.json +42 -0
  5. package/dist/js/schemas.json +1 -1
  6. package/dist/js/types.d.ts +11 -1
  7. package/example/properties_directory/scalar/defect_formation_energy.json +5 -0
  8. package/manifest/properties.yaml +6 -0
  9. package/package.json +1 -1
  10. package/schema/properties_directory/enum_options.json +1 -0
  11. package/schema/properties_directory/scalar/defect_formation_energy.json +21 -0
  12. package/schema/property/holder.json +3 -0
package/dist/js/example/properties_directory/scalar/defect_formation_energy.json ADDED
@@ -0,0 +1,5 @@
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+ {
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+ "name": "defect_formation_energy",
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+ "units": "eV",
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+ "value": 3.5
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+ }
package/dist/js/schema/properties_directory/enum_options.json CHANGED
@@ -22,6 +22,7 @@
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  "ScalarPropertyEnum": {
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  "type": "string",
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  "enum": [
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+ "defect_formation_energy",
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  "fermi_energy",
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  "formation_energy",
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  "homo_energy",
package/dist/js/schema/properties_directory/scalar/defect_formation_energy.json ADDED
@@ -0,0 +1,43 @@
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+ {
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+ "$id": "properties-directory/scalar/defect-formation-energy",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Defect formation 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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+ "defect_formation_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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+ "kcal/mol",
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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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+ }
package/dist/js/schema/property/holder.json CHANGED
@@ -255,6 +255,48 @@
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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": "Defect formation 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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+ "defect_formation_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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+ "kcal/mol",
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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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  "$schema": "http://json-schema.org/draft-07/schema#",
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  "title": "Thermal correction to energy property schema",