Configuration Set
Cu_AIMD_NVT__CS_tugnx6wfdsax_0
| Name | Cu_AIMD_NVT |
|---|---|
| Extended ID | Cu_AIMD_NVT__CS_tugnx6wfdsax_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 |
Cu (100.0%) |
| Number of Configurations | 16 |
| Number of Atoms | 1,724 |
| Configurations |
CO_1467243698138398292 CO_1472713439641593678 CO_977453329822053771 CO_1482709500028995898 CO_1324508254865483157 CO_357685614982523569 CO_1891462742792474514 CO_1443199652038440220 CO_594156420301434742 CO_1657501751934549605 CO_2166002996207086569 CO_31674643986434323 |
| Datasets |
DS_xmgn3ofqzon9_0 |
| ColabFit ID | CS_tugnx6wfdsax_0 |
| Files | colabfitspec.json |
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