atomization-energy
| Property Definition (short name) | atomization-energy |
|---|---|
| Property Definition ID | tag:staff@noreply.colabfit.org,2022-11-18:property/atomization-energy |
| Property Title | Atomization energy from a static calculation |
| Property Description | Formation energy from a calculation of a static configuration which uses atomic systems to compute reference energies. Energies must be specified to be per-atom if true. If the reference energies are known, these must be specified as well. |
| Creation Date | 2022-11-18 |
| Content | Property Definition |
energy
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | false |
| description | The atomization energy of the system. |
per-atom
| type | bool |
|---|---|
| has-unit | false |
| extent | [] |
| required | false |
| description | If True, "energy" is the atomization energy of the system divided by the number of atoms in the configuration. |
reference-energy
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | false |
| description | If known, represents values which have been subtracted from the base energy, resulting in the atomization energy. |
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