| 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).
| structure-rhombohedral-crystal-npt |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt |
| Title
A brief one-sentence description of this Property Definition.
| Equilibrium rhombohedral crystal structure at a given temperature and stress state |
| Description
A description about this Property Definition.
| Conventional lattice parameters of a rhombohedral crystal at a given temperature and stress state. |
| 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.
| 2014-04-15 |
| 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 rhombohedral crystal. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The interior acute angles of the unit cell. This corresponds to the angle between any pair of the lattice vectors <a>, <b>, and <c>. Must be strictly greater than zero and strictly less than 90 degrees. |
| 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 (<e_1>,<e_2>,<e_3>) used to express the stress should be such that the vector <e_1>+<e_2>+<e_3> is in the direction of <a>+<b>+<c>. The expected form should be [d d d r r r]. |
| 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 rhombohedral 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'. |