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_2275441815764472195052121 CO_3016766421402231294206604 CO_3913087493405036229490583 CO_6012718170097357690471718 CO_3359668669899602536311908 CO_9895919959252255443103619 CO_6917766997989918000238648 |
| 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.