Configuration Set


Name Cu_vacancy
Extended ID Cu_vacancy__CS_v7ge8mjgf6zl_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 Cu (100.0%)
Number of Configurations 4
Number of Atoms 428
Datasets DS_vthcw3izvtg8_0
ColabFit ID CS_v7ge8mjgf6zl_0
Files colabfitspec.json

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