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Merge pull request #277 from Exabyte-io/feat/SOF-6892
SOF-6892: include new hubbard parameters property
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| { | ||
| "name": "hubbard_u", | ||
| "units": "eV", | ||
| "values": [ | ||
| { | ||
| "id": 1, | ||
| "atomicSpecies": "Co1", | ||
| "orbitalName": "3d", | ||
| "value": 6.7553 | ||
| }, | ||
| { | ||
| "id": 2, | ||
| "atomicSpecies": "Co2", | ||
| "orbitalName": "3d", | ||
| "value": 6.7553 | ||
| }, | ||
| { | ||
| "id": 3, | ||
| "atomicSpecies": "O", | ||
| "orbitalName": "3p", | ||
| "value": 2.2438 | ||
| } | ||
| ] | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,26 @@ | ||
| { | ||
| "name": "hubbard_v", | ||
| "units": "eV", | ||
| "values": [ | ||
| { | ||
| "id": 1, | ||
| "atomicSpecies": "Co", | ||
| "orbitalName": "3d", | ||
| "id2": 1, | ||
| "atomicSpecies2": "Co", | ||
| "orbitalName2": "3d", | ||
| "distance": 0, | ||
| "value": 6.7553 | ||
| }, | ||
| { | ||
| "id": 1, | ||
| "atomicSpecies": "Co", | ||
| "orbitalName": "3d", | ||
| "id2": 2, | ||
| "atomicSpecies2": "O", | ||
| "orbitalName2": "3p", | ||
| "distance": 3.5423, | ||
| "value": 2.2438 | ||
| } | ||
| ] | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,22 @@ | ||
| { | ||
| "$id": "core/reusable/atomic-data/per-orbital", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Atomic data per orbital", | ||
| "description": "Atomic properties per orbital e.g., Hubbard U parameters.", | ||
| "type": "object", | ||
| "properties": { | ||
| "id": { | ||
| "type": "integer", | ||
| "description": "Site number or index in the lattice" | ||
| }, | ||
| "atomicSpecies": { | ||
| "type": "string", | ||
| "pattern": "^[a-zA-Z]{1,2}[\\d+]?$", | ||
| "description": "Example: Co1, Mn" | ||
| }, | ||
| "orbitalName": { | ||
| "type": "string", | ||
| "pattern": "^[1-7][sSpPdDfF]$" | ||
| } | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,39 @@ | ||
| { | ||
| "$id": "core/reusable/atomic-data/per-orbital-pair", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Atomic data per orbital pair", | ||
| "description": "Atomic properties per orbital pair e.g., Hubbard V parameters.", | ||
| "type": "object", | ||
| "properties": { | ||
| "id": { | ||
| "type": "integer", | ||
| "description": "Site number or index in the lattice" | ||
| }, | ||
| "id2": { | ||
| "type": "integer", | ||
| "description": "Site number or index in the lattice of second site" | ||
| }, | ||
| "atomicSpecies": { | ||
| "type": "string", | ||
| "pattern": "^[a-zA-Z]{1,2}[\\d+]?$", | ||
| "description": "Example: Co1, Mn" | ||
| }, | ||
| "atomicSpecies2": { | ||
| "type": "string", | ||
| "pattern": "^[a-zA-Z]{1,2}[\\d+]?$", | ||
| "description": "Example: Co2, O" | ||
| }, | ||
| "orbitalName": { | ||
| "type": "string", | ||
| "pattern": "^[1-7][sSpPdDfF]$" | ||
| }, | ||
| "orbitalName2": { | ||
| "type": "string", | ||
| "pattern": "^[1-7][sSpPdDfF]$" | ||
| }, | ||
| "distance": { | ||
| "type": "number", | ||
| "description": "Distance between two sites in angstrom." | ||
| } | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,13 @@ | ||
| { | ||
| "$id": "core/reusable/atomic-data/value-number", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Atomic data numeric properties", | ||
| "description": "Numeric value specific to atomic data", | ||
| "type": "object", | ||
| "properties": { | ||
| "value": { | ||
| "type": "number", | ||
| "description": "Value related to a specific property, e.g., Hubbard U, V etc." | ||
| } | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,13 @@ | ||
| { | ||
| "$id": "core/reusable/atomic-data/string-value", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Atomic data string properties", | ||
| "description": "String value specific to atomic data", | ||
| "type": "object", | ||
| "properties": { | ||
| "value": { | ||
| "type": "string", | ||
| "description": "String value specific to atomic data" | ||
| } | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,15 @@ | ||
| { | ||
| "$id": "core/reusable/atomic-data-per-orbital-numeric", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Atomic data per orbital numeric", | ||
| "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.", | ||
| "type": "object", | ||
| "allOf":[ | ||
| { | ||
| "$ref": "atomic_data/per_orbital.json" | ||
| }, | ||
| { | ||
| "$ref": "atomic_data/value_number.json" | ||
| } | ||
| ] | ||
| } |
15 changes: 15 additions & 0 deletions
15
schema/core/reusable/atomic_data_per_orbital_pair_numeric.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,15 @@ | ||
| { | ||
| "$id": "core/reusable/atomic-data-per-orbital-pair-numeric", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Atomic data per orbital pair numeric", | ||
| "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.", | ||
| "type": "object", | ||
| "allOf":[ | ||
| { | ||
| "$ref": "atomic_data/per_orbital_pair.json" | ||
| }, | ||
| { | ||
| "$ref": "atomic_data/value_number.json" | ||
| } | ||
| ] | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,32 @@ | ||
| { | ||
| "$id": "properties-directory/non-scalar/hubbard-u", | ||
| "$schema": "http://json-schema.org/draft-04/schema#", | ||
| "title": "Hubbard U parameters", | ||
| "description": "Hubbard U value in eV", | ||
| "properties": { | ||
| "name": { | ||
| "enum": ["hubbard_u"] | ||
| }, | ||
| "units": { | ||
| "enum": ["eV"] | ||
| }, | ||
| "values": { | ||
| "type": "array", | ||
| "items": { | ||
| "type": "object", | ||
| "allOf": [ | ||
| { | ||
| "$ref": "../../core/reusable/atomic_data_per_orbital_numeric.json" | ||
| } | ||
| ], | ||
| "required": [ | ||
| "id", | ||
| "atomicSpecies", | ||
| "orbitalName", | ||
| "value" | ||
| ] | ||
| } | ||
| } | ||
| }, | ||
| "required": ["name"] | ||
| } |
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