Configuration Set
Mo_AIMD_NVT__CS_lpfpcbyu6xvs_0
| Name | Mo_AIMD_NVT |
|---|---|
| Extended ID | Mo_AIMD_NVT__CS_lpfpcbyu6xvs_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 |
Mo (100.0%) |
| Number of Configurations | 129 |
| Number of Atoms | 6,945 |
| Configurations | |
| Datasets |
DS_ytoet4uyc32k_0 |
| ColabFit ID | CS_lpfpcbyu6xvs_0 |
| Files | colabfitspec.json |
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