| 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).
| monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt |
| Title
A brief one-sentence description of this Property Definition.
| Relaxed formation potential energy of a neutral monovacancy in a crystal at zero temperature and a given stress state |
| Description
A description about this Property Definition.
| Relaxed potential energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at zero temperature relative to a given infinite monoatomic reference lattice ('reservoir') at zero temperature. |
| Contributor
The user or organization who initially contributed this Property Definition.
| jl2922 |
| Maintainer
The user or organization who currently maintains this Property Definition.
| jl2922 |
| Creation date
The date the Property Definition was "minted", based on its Tag URI.
| 2015-07-28 |
| 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 | The length of the host crystal unit cell vector <a>. The associated direction must correspond to the first component of the entries of 'host-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The angle between the host crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The length of the host crystal unit cell vector <b>. The associated direction must correspond to the second component of the entries of 'host-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The angle between the host crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The length of the host crystal unit cell vector <c>. The associated direction must correspond to the second component of the entries of 'host-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system. |
| 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 of the host crystal. The orthonormal basis (<e_1>,<e_2>,<e_3>) used to express the stress should be such that e_1 is in the direction of <a>, e_2 is in the direction of (<c> x <a>), and e_3 is in the direction of (<e_1> x <e_2>). The expected form should be [d e f r s t]. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The angle between the host crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees. |
| type | int |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | The index of the Wyckoff site corresponding to the atom being removed from the host lattice. This value refers to the ordering in 'host-wyckoff-multiplicity-and-letter' and ranges from one to the number of unique Wyckoff sites in the host crystal. The species of the atom being removed should match the species of the (monoatomic) reservoir crystal. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | Hermann-Mauguin designation for the space group associated with the symmetry of the host crystal (e.g. Immm, Fm-3m, P6_3/mmc). |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | true |
| description | Coordinates of the unique Wyckoff sites needed to generate the host lattice from its fully symmetry-reduced description, given as fractions of the host crystal lattice vectors. The origin used to specify the Wyckoff coordinates is assumed to correspond to the standard/default setting (see http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-def-choice). The order of elements in this array must correspond to the order of the entries listed in 'host-wyckoff-multiplicity-and-letter' and 'host-wyckoff-species'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | Multiplicity and standard letter of the unique Wyckoff sites (e.g. 4a, 2b) needed to generate the host lattice from its fully symmetry-reduced description. The order of elements in this array must correspond to the order of the entries listed in 'host-wyckoff-coordinates' and 'host-wyckoff-species'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The element symbol of the atomic species of the unique Wyckoff sites used to generate the host crystal from its fully symmetry-reduced description. The order of the entries must correspond to the order of the entries in 'host-wyckoff-coordinates' and 'host-wyckoff-multiplicity-and-letter'. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The potential energy of formation associated with extracting the 'host-removed-atom' from the unrelaxed, infinite host crystal at zero temperature, statically relaxing the host crystal, and adding this atom to the reservoir crystal at zero temperature. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The length of the reservoir crystal unit cell vector <a>. The associated direction must correspond to the first component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The angle between the reservoir crystal unit cell vectors <b> and <c>. Must be strictly greater than zero and strictly less than 90 degrees. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The length of the reservoir crystal unit cell vector <b>. The associated direction must correspond to the second component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The angle between the reservoir crystal unit cell vectors <a> and <c>. Must be strictly greater than zero and strictly less than 90 degrees. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The length of the reservoir crystal unit cell vector <c>. The associated direction must correspond to the second component of the entries of 'reservoir-wyckoff-coordinates'. The triad (<a>,<b>,<c>) must form a right-handed system. |
| 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 of the reservoir crystal. The orthonormal basis (<e_1>,<e_2>,<e_3>) used to express the stress should be such that e_1 is in the direction of <a>, e_2 is in the direction of (<c> x <a>), and e_3 is in the direction of (<e_1> x <e_2>). The expected form should be [d e f r s t]. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The angle between the reservoir crystal unit cell vectors <a> and <b>. Must be strictly greater than zero and strictly less than 90 degrees. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | Hermann-Mauguin designation for the space group associated with the symmetry of the reservoir crystal (e.g. Immm, Fm-3m, P6_3/mmc). |
| type | float |
|---|---|
| has-unit | false |
| extent | [":" 3] |
| required | true |
| description | Coordinates of the unique Wyckoff sites needed to generate the reservoir lattice from its fully symmetry-reduced description, given as fractions of the reservoir crystal lattice vectors. The origin used to specify the Wyckoff coordinates is assumed to correspond to the standard/default setting (see http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-def-choice). The order of elements in this array must correspond to the order of the entries listed in 'reservoir-wyckoff-multiplicity-and-letter' and 'reservoir-wyckoff-species'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | Multiplicity and standard letter of the unique Wyckoff sites (e.g. 4a, 2b) needed to generate the reservoir lattice from its fully symmetry-reduced description. The order of elements in this array must correspond to the order of the entries listed in 'reservoir-wyckoff-coordinates' and 'reservoir-wyckoff-species'. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | true |
| description | The element symbol of the atomic species of the unique Wyckoff sites used to generate the reservoir crystal from its fully symmetry-reduced description. The order of the entries must correspond to the order of the entries in 'reservoir-wyckoff-coordinates' and 'reservoir-wyckoff-multiplicity-and-letter'. By convention, we take the reservoir to be monoatomic and to be of the same species as the atom removed to introduce the monovacancy. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Short name describing the host crystal type (e.g. fcc, bcc, diamond). |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | false |
| description | The cohesive potential energy (negative of the potential energy per atom) of the reservoir crystal. |
| type | string |
|---|---|
| has-unit | false |
| extent | [":"] |
| required | false |
| description | Short name describing the reservoir crystal type (e.g. fcc, bcc, diamond). |