httk property definitionsProperty definitions using the OPTIMADE property definition format, hosted by httk
This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.httk.org/defs/v0.1/properties/dynamics/self_van_hove_function
Definition name: self_van_hove_function
Property name: Self van Hove function
Description: Self van Hove function G_s(r,t) at one lag: the probability density per volume of the displacement of a single atom over the lag, binned in the displacement length r (spherical shells).
Type: dictionary
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
Requirements/Conventions:
lag_time (ps) is the lag.bin_edges (angstrom, dimension _httk_dim_radial_bin_edges) are the shell edges; its length is the number of bins plus one.density (angstrom^-3, dimension _httk_dim_radial_bins) is counts / (samples * (4 pi / 3) * (r_hi^3 - r_lo^3)) for each shell between consecutive edges; it integrates to 1 over all space, and a finite radial range is not renormalized.samples (optional, integer) is the number of atom-origin samples, the number of displacement vectors histogrammed.counts (optional, dimensionless integers, dimension _httk_dim_radial_bins) are the raw histogram counts per shell.A null value means the quantity is not available or not recorded.
Examples:
JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/dynamics/self_van_hove_function",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Self van Hove function",
"x-optimade-type": "dictionary",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "self_van_hove_function",
"label": "self_van_hove_function_dynamics_httk"
},
"x-optimade-unit": "inapplicable",
"x-optimade-unit-definitions": [
{
"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/angstrom",
"title": "\u00e5ngstr\u00f6m",
"symbol": "angstrom",
"display-symbol": "\u00c5",
"description": "A unit of length equal to 10\u207b\u00b9\u2070 meter, using the current, or one of the historical, definitions of the SI units.\n\nThe \u00e5ngstr\u00f6m unit appears in the International System of Units (SI), 1st ed. (1970) defined as \"1 \u00c5 = 0.1 nm = 10\u207b\u00b9\u2070 m\".\n\nThe \u00e5ngstr\u00f6m unit was implicitly redefined via the redefinition of the metre at the 17th CGPM meeting (1983), resolution 1.\n\n- The International System of Units (SI), 1st ed. (1970) categorizes the unit as \"temporarily admitted\" for use with the SI units.\n- The International System of Units (SI), 7th ed. (1998) changes the categorization to \"Other non-SI units currently accepted for use with the International System.\"\n- The International System of Units (SI), 8th ed. (2006) changes the categorization to \"Other non-SI units\" and adds as a clarifying footnote \"The \u00e5ngstr\u00f6m is widely used by x-ray crystallographers and structural chemists because all chemical bonds lie in the range 1 to 3 \u00e5ngstr\u00f6ms. However it has no official sanction from the CIPM or the CGPM.\"\n- The \u00e5ngstr\u00f6m is omitted in the International System of Units (SI), 9th Edition (2019).\n\nThis is a generalized definition taken to reference the current, or one of the historical, SI unit definitions.\nThis definition is intended for situations when it is not possible to be more precise, e.g., in contexts where data have been collected that uses different historical SI definitions.",
"compatibility": [
"https://schemas.optimade.org/defs/v1.2/units/si/1970/temporary/angstrom",
"https://schemas.optimade.org/defs/v1.2/units/si/1983/temporary/angstrom"
],
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"relation": "Definition in the International System of Units (SI), 1st Edition",
"resource-id": "https://www.bipm.org/en/publications/si-brochure"
},
{
"relation": "Redefinition of the metre at the 17th CGPM meeting (1983), resolution 1",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/17-1983/resolution-1"
},
{
"relation": "Wikipedia article describing the unit",
"resource-id": "https://en.wikipedia.org/wiki/Angstrom"
}
],
"defining-relation": {
"base-units": [
{
"symbol": "m",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/metre"
}
],
"base-units-expression": "m",
"scale": {
"exponent": -10
}
},
"x-optimade-definition": {
"label": "angstrom_si_general",
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"format": "1.2",
"version": "1.2.0",
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},
{
"$id": "https://schemas.optimade.org/defs/v1.2/prefixes/si/pico",
"title": "pico",
"symbol": "p",
"display-symbol": "p",
"description": "The pico SI prefix defined as a dimensionless multiple of 10\u207b\u00b9\u00b2, adopted into SI at its creation at the 11th CGPM Meeting in 1960, resolution 12.",
"resources": [
{
"relation": "Definition in the 11th CGPM Meeting in 1960, resolution 12",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/11-1960/resolution-12"
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{
"relation": "Wikipedia article describing the SI prefixes",
"resource-id": "https://en.wikipedia.org/wiki/Metric_prefix"
}
],
"defining-relation": {
"base-units": [],
"base-units-expression": "",
"scale": {
"exponent": -12
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},
"x-optimade-definition": {
"label": "pico_prefix_si",
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},
{
"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/second",
"title": "second",
"symbol": "s",
"display-symbol": "s",
"description": "A unit of time using the current, or one of the historical, definitions of the SI units.\n\nThe current definition in its most recent phrasing at the 26th CGPM Meeting in 2018, resolution 1 is: \"The second, symbol s, is the SI unit of time. It is defined by taking the fixed numerical value of the caesium frequency, \\(\\Delta \\nu_\\textrm{Cs}\\), the unperturbed ground-state hyperfine transition frequency of the caesium 133 atom, to be 9192631770 when expressed in the unit Hz, which is equal to s\u207b\u00b9.\"\n\nThis is a rephrasing of a definition at the 13th CGPM Meeting (1967), resolution 1: \"The second is the duration of 9192631770 periods of the radiation corresponding to the transition between the two hyperfine levels of the ground state of the caesium 133 atom.\"\n\nThe earlier definition at the 11th CGPM Meeting in 1960, resolution 9 was: \"The second is the fraction 1/31556925.9747 of the tropical year for 1900 January 0 at 12 hours ephemeris time.\"\n\nThis is a generalized definition taken to reference the current, or one of the historical, SI unit definitions.\nThis definition is intended for situations when it is not possible to be more precise, e.g., in contexts where data have been collected that uses different historical SI definitions.",
"compatibility": [
"https://schemas.optimade.org/defs/v1.2/units/si/1960/base/second",
"https://schemas.optimade.org/defs/v1.2/units/si/1967/base/second"
],
"resources": [
{
"relation": "Definition in the 13th CGPM Meeting (1967), resolution 1",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/13-1967/resolution-1"
},
{
"relation": "Rephrased definition in the 26th CGPM Meeting (2018), resolution 1",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/26-2018/resolution-1"
},
{
"relation": "Definition at the 11th CGPM meeting (1960), resolution 6.",
"resource-id": "https://www.bipm.org/en/committees/cg/cgpm/11-1960/resolution-6"
},
{
"relation": "Wikipedia article describing the unit",
"resource-id": "https://en.wikipedia.org/wiki/Second"
}
],
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"kind": "unit",
"format": "1.2",
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}
}
],
"x-optimade-requirements": {
"support": "may",
"sortable": false,
"query-support": "none"
},
"type": [
"object",
"null"
],
"required": [
"lag_time",
"bin_edges",
"density"
],
"description": "Self van Hove function G_s(r,t) at one lag: the probability density per volume of the displacement of a single atom over the lag, binned in the displacement length r (spherical shells).\n\n**Requirements/Conventions**:\n\n- `lag_time` (ps) is the lag.\n- `bin_edges` (angstrom, dimension `_httk_dim_radial_bin_edges`) are the shell edges; its length is the number of bins plus one.\n- `density` (angstrom^-3, dimension `_httk_dim_radial_bins`) is counts / (samples * (4 pi / 3) * (r_hi^3 - r_lo^3)) for each shell between consecutive edges; it integrates to 1 over all space, and a finite radial range is not renormalized.\n- `samples` (optional, integer) is the number of atom-origin samples, the number of displacement vectors histogrammed.\n- `counts` (optional, dimensionless integers, dimension `_httk_dim_radial_bins`) are the raw histogram counts per shell.\n\nA null value means the quantity is not available or not recorded.",
"properties": {
"lag_time": {
"x-optimade-type": "float",
"x-optimade-unit": "ps",
"type": [
"number"
]
},
"bin_edges": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_radial_bin_edges"
],
"sizes": [
null
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "angstrom",
"type": [
"number"
]
}
},
"density": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_radial_bins"
],
"sizes": [
null
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "angstrom^-3",
"type": [
"number"
]
}
},
"counts": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_radial_bins"
],
"sizes": [
null
]
},
"type": [
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],
"items": {
"x-optimade-type": "integer",
"x-optimade-unit": "dimensionless",
"type": [
"integer"
]
}
},
"samples": {
"x-optimade-type": "integer",
"x-optimade-unit": "dimensionless",
"type": [
"integer"
]
}
}
}