VESTA Settings Input SchemaΒΆ
{
"$schema": "http://json-schema.org/draft-07/schema",
"description": "Settings for creating a VESTA input file",
"type": "object",
"properties": {
"sites": {
"description": "settings for individual atomic sites, defined e.g. H1, H2",
"patternProperties": {
"[1-9][0-9]*": {
"type": "object",
"properties": {
"label": {
"type": "string"
},
"radius": {
"type": "number",
"minimum": 0
},
"color": {
"description": "r, g, b",
"type": "array",
"minLength": 3,
"maxLength": 3,
"items": {"type": "number", "minimum": 0, "maximum": 1}
}
}
}
}
},
"cube_filepath": {
"type": "string"
},
"bounds": {
"description": "bounds for repeating cell",
"type": "object",
"patternProperties": {
"(x|y|z)(min|max)": {
"type": [
"integer",
"number"
]
}
}
},
"bonds": {
"type": "object",
"properties": {
"style": {
"description": "0 = cylinder (unicolor), 1 = cylinder (bicolor), 2 = line (color), 3 = line (gradient), 4 = line (dotted), 5 = line (dashed)",
"type": "integer",
"minimum": 0,
"maximum": 5
},
"radius": {
"type": "number",
"minimum": 0
},
"width": {
"type": "number",
"minimum": 0
},
"slices": {
"type": "integer",
"minimum": 1
},
"compute": {
"description": "Bond computations",
"type": "array",
"items": {
"type": "array",
"minItems": 8,
"maxItems": 8,
"items": [
{
"description": "first element",
"type": "string",
"pattern": "([A-Z][a-z]?[0-9]*|XX)"
},
{
"description": "first element",
"type": "string",
"pattern": "([A-Z][a-z]?[0-9]*|XX)"
},
{
"description": "min distance",
"type": [
"integer",
"number"
],
"minimum": 0
},
{
"description": "max distance",
"type": [
"integer",
"number"
],
"minimum": 0
},
{
"description": "search mode",
"type": "integer",
"minimum": 0,
"maximum": 2
},
{
"description": "boundary mode",
"type": "integer",
"minimum": 0,
"maximum": 2
},
{
"description": "show polyhedra",
"type": "boolean"
},
{
"description": "search by label",
"type": "boolean"
}
]
}
}
}
},
"polyhedra": {
"type": "object",
"properties": {
"style": {
"type": "integer",
"minimum": 0,
"maximum": 5
}
}
},
"iso_surfaces": {
"type": "array",
"items": {
"description": "3D iso-surfaces: (value, both(0)/pos(1)/neg(2), r, g, b, alpha1, alpha2)",
"type": "array",
"minItems": 7,
"maxItems": 7,
"items": [
{
"type": [
"integer",
"number"
]
},
{
"type": "integer",
"minimum": 0,
"maximum": 2
},
{
"type": [
"integer",
"number"
],
"minimum": 0,
"maximum": 1
},
{
"type": [
"integer",
"number"
],
"minimum": 0,
"maximum": 1
},
{
"type": [
"integer",
"number"
],
"minimum": 0,
"maximum": 1
},
{
"type": [
"integer",
"number"
],
"minimum": 0,
"maximum": 1
},
{
"type": [
"integer",
"number"
],
"minimum": 0,
"maximum": 1
}
]
}
},
"show_compass": {
"type": "boolean"
},
"2d_display": {
"description": "Information to setup the 2D data display",
"type": "object",
"properties": {
"h": {
"type": [
"integer",
"number"
]
},
"k": {
"type": [
"integer",
"number"
]
},
"l": {
"type": [
"integer",
"number"
]
},
"dist_from_o": {
"type": [
"integer",
"number"
]
},
"fill_min": {
"type": [
"integer",
"number"
]
},
"fill_max": {
"type": [
"integer",
"number"
]
},
"contour_interval": {
"type": [
"integer",
"number"
]
},
"contour_min": {
"type": [
"integer",
"number"
]
},
"contour_max": {
"type": [
"integer",
"number"
]
},
"contour_width1": {
"type": [
"integer",
"number"
],
"minimum": 0
},
"contour_width2": {
"type": [
"integer",
"number"
],
"minimum": 0
},
"bound_width": {
"type": [
"integer",
"number"
],
"minimum": 0
},
"xmin": {
"type": [
"integer",
"number"
]
},
"xmax": {
"type": [
"integer",
"number"
]
},
"ymin": {
"type": [
"integer",
"number"
]
},
"ymax": {
"type": [
"integer",
"number"
]
},
"zmin": {
"type": [
"integer",
"number"
]
},
"zmax": {
"type": [
"integer",
"number"
]
},
"zscale": {
"type": [
"integer",
"number"
]
}
}
}
}
}