| 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-cubic-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-cubic-crystal-npt |
| Title
A brief one-sentence description of this Property Definition.
| Surface energy for a cubic crystal |
| Description
A description about this Property Definition.
| A surface (free) energy of a cubic monoatomic crystal at a specified hydrostatic stress and temperature. If computed, this corresponds to the 'relaxed' surface energy found by performing an energy minimization. At zero temperature, the calculation is for the potential energy as opposed to the free energy. |
| 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 | false |
| extent | [":" 3] |
| required | true |
| description | Fractional coordinates of the basis atoms in the conventional unit cell. If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ]. All components of each basis atom should be between zero and one, inclusive of zero. |
| 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 | int |
|---|---|
| has-unit | false |
| extent | [3] |
| required | true |
| description | The vector of Miller indices defining the crystal surface. |
| 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 | The surface (free) energy density (energy per unit area). When obtained in a calculation, this is the (free) energy per area in the relaxed structure obtained by performing an energy minimization. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Temperature of the crystal. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | A description of the observed reconstruction if one took place. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | false |
| description | The [x,y,z] coordinates of each particle after relaxation. |
| 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 | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | The surface step structure notation, e.g. w(h,k,l) x (hs,ks,ls) where (h,k,l) and (hs,ks,ls) are the Miller index of the the terrace and step planes, respectively. w is the atomic width of the terrace. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | Details of the surface termination for crystals containing more than one basis atom. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | The surface structure defined in Wood notation, e.g. (\sqrt(2) x \sqrt(2))R45 or in general (a x b)R\theta. This means that the adsorbates locations with respect to the substrate are given by R(\theta)[a b] where R is a rotation matrix. See 'Introduction to Surface Chemistry and Catalysis' by Gabor A. Somorjai, Yimin L |
| 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'. |