Configuration Set
Ge_AIMD_NVT__CS_bomeztb0say3_0
| Name | Ge_AIMD_NVT |
|---|---|
| Extended ID | Ge_AIMD_NVT__CS_bomeztb0say3_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 |
Ge (100.0%) |
| Number of Configurations | 18 |
| Number of Atoms | 1,144 |
| Configurations |
CO_2092399270216029042 CO_2283922050082957954 CO_226435072846485565 CO_483469816248743836 CO_2065934761502699438 CO_1179095844895509749 CO_874543643227442582 CO_1253998554687394637 CO_2103853727750312770 CO_1779973617434342862 |
| Datasets |
DS_pyrk84w3auvb_0 |
| ColabFit ID | CS_bomeztb0say3_0 |
| Files | colabfitspec.json |
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