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/thermodynamics/quasiharmonic_thermodynamics
Definition name: quasiharmonic_thermodynamics
Property name: Quasiharmonic thermodynamics
Description: Quasiharmonic equilibrium properties as a function of temperature at zero pressure.
Type: dictionary
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
All lists share the dimension _httk_dim_temperatures; temperatures (K) gives the temperature of each entry.
Requirements/Conventions:
equilibrium_volumes (angstrom^3) is the volume of the whole cell that minimizes the Helmholtz free energy at each temperature.total_helmholtz_free_energies (eV) INCLUDES the static lattice energy: the minimum over volume V of E_static(V) + F_vib(V, T). It equals the Gibbs energy only at zero pressure, which is the pressure of this property.bulk_moduli (GPa) is the isothermal bulk modulus B_T obtained from a third-order Birch-Murnaghan fit of F(V, T) at each temperature.volumetric_thermal_expansions (K^-1) is (1/V_eq) dV_eq/dT, evaluated by second-order finite differences on the supplied temperature grid; endpoint values are one-sided.A null value means the quantity is not available or not recorded.
Examples:
JSON definition:
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"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Quasiharmonic thermodynamics",
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"x-optimade-unit": "inapplicable",
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"title": "giga",
"symbol": "G",
"display-symbol": "G",
"description": "The giga SI prefix defined as a dimensionless multiple of 10\u2079, adopted into SI at its creation at the 11th CGPM Meeting in 1960, resolution 12.",
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{
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"defining-relation": {
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"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/pascal",
"title": "pascal",
"symbol": "Pa",
"display-symbol": "Pa",
"description": "A unit for pressure and stress equal to kg\u00b7m\u207b\u00b9\u00b7s\u207b\u00b2 using the current, or one of the historical, definitions of the SI units.\n\n\"The International Committee will ask the General Conference to approve two special names: pascal (symbol Pa) for the SI unit of pressure (N/m\u00b2), [...]\" [14th CGPM Meeting (1971)].\n\nThe pascal was defined at the 14th CGPM Meeting in 1971 and implicitly redefined via the redefinitions of the metre at the 17th CGPM Meeting in 1983, resolution 1, and the kilogram at the 26th CGPM Meeting (2018), resolution 1.\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.",
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{
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"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/second"
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"title": "kelvin",
"symbol": "K",
"display-symbol": "K",
"description": "A unit of thermodynamic temperature using the current, or one of the historical, definitions of the SI units.\n\nThe current definition at the 26th CGPM Meeting in 2018, resolution 1 is: \"The kelvin, symbol K, is the SI unit of thermodynamic temperature. It is defined by taking the fixed numerical value of the Boltzmann constant k to be 1.380649\u00d710\u207b\u00b2\u00b3 when expressed in the unit J\u22c5K\u207b\u00b9, which is equal to kg\u22c5m\u00b2\u22c5s\u207b\u00b2\u22c5K\u207b\u00b9, where the kilogram, metre and second are defined in terms of \\(h\\), \\(c\\) and \\(\\Delta \\nu_\\textrm{Cs}\\).\" [26th CGPM Meeting (2018), resolution 1].\n\nThe prior definition at the 13th CGPM Meeting in 1967, resolution 4, was: \"The kelvin, unit of thermodynamic temperature, is the fraction 1/273.16 of the thermodynamic temperature of the triple point of water.\"\nThis definition changed the symbol and rephrased the definition of the unit \"degree Kelvin\" from the 10th CGPM meeting in 1954: \"The 10th Conf\u00e9rence G\u00e9n\u00e9rale des Poids et Mesures decides to define the thermodynamic temperature scale by choosing the triple point of water as the fundamental fixed point, and assigning to it the temperature 273.16 degrees Kelvin, exactly.\"\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.",
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"relation": "Wikipedia article describing the unit",
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{
"$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.",
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"https://schemas.optimade.org/defs/v1.2/units/si/1983/temporary/angstrom"
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{
"relation": "Redefinition of the metre at the 17th CGPM meeting (1983), resolution 1",
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{
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}
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"$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": [
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"https://schemas.optimade.org/defs/v1.2/units/si/1983/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/2019/accepted/electronvolt"
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{
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{
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"x-optimade-requirements": {
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"type": [
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"required": [
"temperatures",
"equilibrium_volumes",
"total_helmholtz_free_energies",
"bulk_moduli",
"volumetric_thermal_expansions"
],
"description": "Quasiharmonic equilibrium properties as a function of temperature at zero pressure.\n\nAll lists share the dimension `_httk_dim_temperatures`; `temperatures` (K) gives the temperature of each entry.\n\n**Requirements/Conventions**:\n\n- `equilibrium_volumes` (angstrom^3) is the volume of the whole cell that minimizes the Helmholtz free energy at each temperature.\n- `total_helmholtz_free_energies` (eV) INCLUDES the static lattice energy: the minimum over volume V of E_static(V) + F_vib(V, T). It equals the Gibbs energy only at zero pressure, which is the pressure of this property.\n- `bulk_moduli` (GPa) is the isothermal bulk modulus B_T obtained from a third-order Birch-Murnaghan fit of F(V, T) at each temperature.\n- `volumetric_thermal_expansions` (K^-1) is (1/V_eq) dV_eq/dT, evaluated by second-order finite differences on the supplied temperature grid; endpoint values are one-sided.\n\nA null value means the quantity is not available or not recorded.",
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