Configuration Set
Si_vacancy__CS_5u474yzj0pus_0
| Name | Si_vacancy |
|---|---|
| Extended ID | Si_vacancy__CS_5u474yzj0pus_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 |
Si (100.0%) |
| Number of Configurations | 7 |
| Number of Atoms | 441 |
| Configurations |
CO_1939815959903532657 CO_1851171839206728802 CO_2129943365395596234 CO_77925622577634887 CO_489771224359789687 CO_865895244289126234 CO_908781484952701755 |
| Datasets |
DS_lvjng6g41bwy_0 |
| ColabFit ID | CS_5u474yzj0pus_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.