| 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-formation-energy-monoatomic-cubic-diamond |
|---|---|
| Property Definition ID
The full Property Definition identifier using the Tag URI scheme.
| tag:staff@noreply.openkim.org,2014-04-15:property/monovacancy-formation-energy-monoatomic-cubic-diamond |
| Title
A brief one-sentence description of this Property Definition.
| Formation energy of a monovacancy in a monoatomic cubic diamond crystal at zero absolute temperature |
| Description
A description about this Property Definition.
| Unrelaxed and relaxed formation potential energies of a monovacancy in a monoatomic cubic diamond crystal with stress-free boundary conditions at zero absolute temperature. |
| 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 | Equilibrium (conventional) lattice constant of the perfect cubic diamond crystal (i.e. without the monovacancy introduced) at zero absolute temperature under zero stress conditions. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | true |
| description | The [x,y,z] coordinates of each particle in the relaxed configuration. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Formation potential energy of the monovacancy in the relaxed configuration. |
| type | string |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | The element symbol of the atoms. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | true |
| description | The [x,y,z] coordinates of each particle in the initial unrelaxed configuration. Corresponds to the initial guess used in the minimization. |
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | Formation potential energy of the monovacancy in the unrelaxed configuration. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | false |
| description | The [x,y,z] components of the force on each particle in the relaxed configuration. These should be zero. The deviation is an indication of the accuracy of the relaxation. |
| type | float |
|---|---|
| has-unit | true |
| extent | [":" 3] |
| required | false |
| description | The [x,y,z] components of the force on each particle in the initial unrelaxed configuration. |