This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.httk.org/defs/v0.1/properties/thermodynamics/vibrational_internal_energy
Definition name: vibrational_internal_energy
Property name: Vibrational internal energy
Description: The vibrational internal energy, in electronvolt (eV), for the vibrational modes of the referenced cell, at the temperature recorded alongside.
Extensive quantity of the whole simulated cell. It includes the zero-point energy.
A null value means the quantity is not available or not recorded.
Type: float
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
Examples:
JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/thermodynamics/vibrational_internal_energy",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Vibrational internal energy",
"x-optimade-type": "float",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "vibrational_internal_energy",
"label": "vibrational_internal_energy_thermodynamics_httk"
},
"x-optimade-unit": "eV",
"x-optimade-unit-definitions": [
{
"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/electronvolt",
"title": "electron volt",
"symbol": "eV",
"display-symbol": "eV",
"description": "A unit of energy that representing the kinetic energy acquired by an electron as it accelerates through a 1 volt potential difference in a vacuum using the current, or one of the historical, definitions given in the editions of the International System of Units (SI).\n\nThe electronvolt unit appears in the International System of Units (SI), 1st ed. (1970) defined as \"1 electronvolt is the energy acquired by an electron after traversing a potential difference of 1 V in a vacuum; 1 eV = 1.60219\u00d710\u207b\u00b9\u2079 J approximately.\"\nThis definition makes the unit equal to 1 volt times the value of the elementary charge.\nIn the 2019 redefinition of the SI units the elementary charge is exactly 1.602176634\u00b710\u207b\u00b9\u2079 C, making the electron volt exactly equal to 1.602176634\u00b710\u207b\u00b9\u2079 J.\nThe International System of Units (SI), 9th ed. (2019) accordingly notes the exact relationship with the SI 2019 derived unit joule as \"1 eV = 1.602176634\u00b710\u207b\u00b9\u2079 J\" but retains the definition from 1970 in a footnote.\n\nThe unit is categorized in the International System of Units (SI), 9th ed. (2019) as \"Non-SI units accepted for use with the SI units\".\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/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/1983/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/2019/accepted/electronvolt"
],
"resources": [
{
"relation": "Definition in the International System of Units (SI), 9th Edition",
"resource-id": "https://www.bipm.org/en/publications/si-brochure"
},
{
"relation": "Wikipedia article describing the unit",
"resource-id": "https://en.wikipedia.org/wiki/Electronvolt"
}
],
"approximate-relations": [
{
"base-units": [
{
"symbol": "V",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/volt"
},
{
"symbol": "e",
"id": "https://schemas.optimade.org/defs/v1.2/constants/codata/2018/electromagnetic/elementarycharge"
}
],
"base-units-expression": "e*V"
}
],
"x-optimade-definition": {
"label": "electronvolt_si_general",
"kind": "unit",
"format": "1.2",
"version": "1.2.0",
"name": "electronvolt"
}
}
],
"x-optimade-requirements": {
"support": "may",
"sortable": false,
"query-support": "all mandatory"
},
"type": [
"number",
"null"
],
"description": "The vibrational internal energy, in electronvolt (eV), for the vibrational modes of the referenced cell, at the temperature recorded alongside.\nExtensive quantity of the whole simulated cell. It includes the zero-point energy.\nA null value means the quantity is not available or not recorded."
}