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 |
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