| 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).
| cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-energy-lattice-invariant-shear-unrelaxed-path-cubic-crystal |
| Title
A brief one-sentence description of this Property Definition.
| Cohesive energy for an unrelaxed lattice-invariant shear path deformation of a cubic crystal |
| Description
A description about this Property Definition.
| Unrelaxed cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system. Unit cell atomic shifts are NOT minimized for each value of the shear parameter. |
| Contributor
The user or organization who initially contributed this Property Definition.
| Jiadi |
| Maintainer
The user or organization who currently maintains this Property Definition.
| Jiadi |
| Creation date
The date the Property Definition was "minted", based on its Tag URI.
| 2015-05-26 |
| 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 | Equilibrium conventional lattice constant of the reference (unsheared) cubic crystal at zero temperature under stress-free boundary conditions. |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | true |
| description | Fractional coordinates of the basis atoms in the conventional unit cell for the reference stress-free crystal. 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 | [":"] |
| required | true |
| description | A vector of the unrelaxed cohesive energy (negative of the potential energy per atom) values for a crystal sheared by the corresponding shear parameter values in the vector shear-parameter. |
| type | int |
|---|---|
| has-unit | false |
| extent | [3] |
| required | true |
| description | The shear strain direction given as a crystallographic direction consisting of three integers relative to the conventional crystal coordinate system. |
| type | float |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | A vector of shear parameter values in normalized units, such that a shear parameter of zero corresponds to the reference crystal structure, and a shear parameter of one restores the Bravais lattice structure. |
| type | int |
|---|---|
| has-unit | false |
| extent | [3] |
| required | true |
| description | The shear strain plane normal given as a vector of Miller indices (three integers) relative to the conventional crystal coordinate system. |
| 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 | 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'. |