Configuration Set
Cu_vacancy__CS_4v8l30mkd2a3_0
| Name | Cu_vacancy |
|---|---|
| Extended ID | Cu_vacancy__CS_4v8l30mkd2a3_0 |
| Description | NVT AIMD simulations of the bulk supercells with a single vacancy performed at 300 K and 2.0x of the melting point of each element. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20,000 time steps. A total of 40 snapshots were obtained from the subsequent production run of each AIMD simulation at an interval of 0.1 ps. |
| Elements |
Cu (100.0%) |
| Number of Configurations | 4 |
| Number of Atoms | 428 |
| Configurations |
CO_36726352607136762 CO_190773666627731109 CO_1684061054255804393 CO_1646729640533740533 |
| Datasets |
DS_xmgn3ofqzon9_0 |
| ColabFit ID | CS_4v8l30mkd2a3_0 |
| Files | colabfitspec.json |
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