Configuration Set
Si_AIMD_NVT__CS_8klaxtpc379k_0
| Name | Si_AIMD_NVT |
|---|---|
| Extended ID | Si_AIMD_NVT__CS_8klaxtpc379k_0 |
| Description | NVT ab initio molecular dynamics (AIMD) simulations of the bulk supercells performed at 300 K and 0.5x, 0.9x, 1.5x, and 2.0x of the melting point of each element with a time step of 2 fs. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20 000 time steps. A total of 20 snapshots were obtained from the subsequent production run in each AIMD simulation at an interval of 0.1 ps. |
| Elements |
Si (100.0%) |
| Number of Configurations | 17 |
| Number of Atoms | 1,081 |
| Configurations | |
| Datasets |
DS_97i1u7v70s1e_0 |
| ColabFit ID | CS_8klaxtpc379k_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.