Configuration Set
Ge_vacancy__CS_u9cxub9qok4o_0
| Name | Ge_vacancy |
|---|---|
| Extended ID | Ge_vacancy__CS_u9cxub9qok4o_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 |
Ge (100.0%) |
| Number of Configurations | 8 |
| Number of Atoms | 504 |
| Configurations |
CO_330883770067239530 CO_380802374322583467 CO_1274404587568469393 CO_2107899376932078553 CO_1895670967333209423 CO_98850850009139797 CO_212571849200334912 CO_1547789687595383173 |
| Datasets |
DS_pyrk84w3auvb_0 |
| ColabFit ID | CS_u9cxub9qok4o_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.