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feature/SOF-7273 temp: add schemas for sc, slab and interface #318

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f3b67d6
feat: add supercell schema
VsevolodX May 22, 2024
3d96ee7
feat: add slab schema
VsevolodX May 22, 2024
ec3d271
feat: add interface schema
VsevolodX May 22, 2024
329cb95
update: fix refs
VsevolodX May 22, 2024
35a1632
chore: minor fix
VsevolodX May 22, 2024
56125c6
update: description fixes
VsevolodX May 22, 2024
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69 changes: 69 additions & 0 deletions schema/material/interface.json
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Original file line number Diff line number Diff line change
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{
"$id": "interface",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Interface Schema",
"type": "object",
"allOf": [
{
"$ref": "../material.json"
}
],
"properties": {
"interface_config": {
"type": "object",
"properties": {
"type": {
"type": "string",
"enum": ["interface"]
},
"source": {
"type": "object",
"properties": {
"slab1_config": {
"$ref": "slab.json"
},
"slab2_config": {
"$ref": "slab.json"
}
Comment on lines +22 to +27
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Maybe we still need to refer to them as Substrate and Film, since this separation is used for straining

}
},
"interface_parameters": {
"type": "object",
"properties": {
"distance_z": {
"type": "number",
"description": "Vertical distance between the two slabs."
},
"shift_x": {
"type": "number",
"description": "Horizontal shift along the x-axis of the second slab with respect to the first slab."
},
"shift_y": {
"type": "number",
"description": "Horizontal shift along the y-axis of the second slab with respect to the first slab."
},
"vacuum": {
"type": "number",
"description": "Vacuum spacing added above the second slab."
}
}
},
"derived_properties": {
"type": "object",
"properties": {
"strain": {
"type": "number",
"description": "Strain of the second slab."
},
"termination_pair": {
"type": "string",
"description": "Pair of terminations at the interface. Written as a tuple of two strings, e.g `('C_P6/mmm_2', 'Ni_R-3m_1')`"
}
}
}
},
"required": ["type", "source", "interface_parameters"]
}
},
"required": ["interface_config"]
}
90 changes: 90 additions & 0 deletions schema/material/slab.json
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{
"$id": "slab",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Slab Schema",
"type": "object",
"allOf": [
{
"$ref": "../material.json"
}
],
"properties": {
"slab_config": {
"type": "object",
"properties": {
"type": {
"type": "string",
"enum": ["slab"]
},
"source": {
"$ref": "../material.json"
},
"slab_parameters": {
"type": "object",
"properties": {
"miller_indices": {
"type": "array",
"items": {
"type": "integer"
},
"description": "Miller indices of the slab surface."
},
"thickness": {
"type": "integer",
"description": "Thickness of the slab in layers."
},
"vacuum": {
"type": "number",
"description": "Vacuum spacing added above the slab."
},
"xy_supercell_matrix": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "integer"
}
},
"description": "Matrix used for creating the xy supercell."
},
"straining_matrix": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
},
"description": "Matrix used for straining the slab."
},
"termination": {
"type": "string",
"description": "Termination of the slab surface. e.g. 'C_P6/mmm_2'"
}
}
},
"derived_properties": {
"type": "object",
"properties": {
"strain": {
"type": "number",
"description": "Mean absolute strain applied to the slab."
},
"transformation_matrix": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "number"
}
},
"description": "Matrix describing the slab transformation."
}
}
}
},
"required": ["type", "source", "slab_parameters"]
}
},
"required": ["slab_config"]
}
42 changes: 42 additions & 0 deletions schema/material/supercell.json
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{
"$id": "supercell",
"$schema": "http://json-schema.org/draft-07/schema#",
"title": "Supercell Schema",
"type": "object",
"allOf": [
{
"$ref": "../material.json"
}
],
"properties": {
"supercell_config": {
"type": "object",
"properties": {
"type": {
"type": "string",
"enum": ["supercell"]
},
"source": {
"$ref": "../material.json"
},
"supercell_parameters": {
"type": "object",
"properties": {
"supercell_matrix": {
"type": "array",
"items": {
"type": "array",
"items": {
"type": "integer"
}
},
"description": "Matrix defining the supercell transformation."
}
}
}
},
"required": ["type", "source", "supercell_parameters"]
}
},
"required": ["supercell_config"]
}