| Property Definition (short name)
A common way to refer to the Property Definition. Note there may be multiple Property Definitions with the same short name, to fully distinguish between Property Definitions the full Tag URI must be used (the Property Definition ID).
| surface-energy-broken-bond-fit-cubic-bravais-crystal-npt |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt |
| Title
A brief one-sentence description of this Property Definition.
| Surface energy broken bond fit model |
| Description
A description about this Property Definition.
| Surface energy fit obtained by calculating the number of broken bonds created by cleaving a crystal at a given hydrostatic stress and temperature. These are the prefactors associated with each term in the model. |
| Contributor
The user or organization who initially contributed this Property Definition.
| karls |
| Maintainer
The user or organization who currently maintains this Property Definition.
| karls |
| Creation date
The date the Property Definition was "minted", based on its Tag URI.
| 2014-05-21 |
| Content on GitHub
The following content may be available on GitHub: Property Definition (an EDN file containing the Property Definition Keys listed below); Physics Validator (a script provided by the user for validating that an instance of the Property is physically valid); Property Documentation Wiki (the contents of the Wiki displayed at the bottom of this page).
|
Property Definition Physics Validator Property Documentation Wiki |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Average equilibrium conventional lattice constant of the cubic crystal. |
| type | float |
|---|---|
| has-unit | true |
| extent | [6] |
| required | true |
| description | The [xx,yy,zz,yz,xz,xy] (i.e. [11,22,33,23,13,12]) components of the Cauchy stress acting on the periodic cell. The orthonormal basis used to express the stress should be aligned with the cubic 4-fold axes of the crystal and the expected form of the stress tensor should be [d d d 0 0 0], where d > 0 indicates tensile stress. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Constant offset term. |
| type | float |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | Maximum relative error of the fit given calculated values, given by max{ abs( (E_{fit} - E_{measured)/E_measured ) }. |
| type | float |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | Total average relative range of the error for the fit, \sum{ |E_error / (E_max - E_min)| }/N, error given by E_{fit} - E_{measured} |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Fit parameter 1, the prefactor for the first term. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Fit parameter 2, the prefactor for the second term. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Fit parameter 3, the prefactor for the third term. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The element symbols of the basis atoms. The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Temperature of the crystal. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Short name defining the cubic crystal type. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc). |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | false |
| description | Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b). Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal. The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'. |