Dataset
Si_JCP_2017
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| Name | Si_JCP_2017 |
|---|---|
| Extended ID | Si_JCP_2017__Cubuk-Malone-Onat-Waterland-Kaxiras__DS_paehju6qhaym_0 |
| Description | A dataset of 64-atom silicon configurations in four phases: cubic-diamond, (beta)-tin, R8, and liquid. MD simulations are run at 300, 600 and 900 K for solid phases; up to 2500 K for the L phase. All relaxations performed at zero pressure. Additional configurations prepared by random distortion of crystal structures. VASP was used with a PAW pseudopotential and PBE exchange correlation. k-point mesh was optimized for energy convergence of 0.5 meV/atom and stress convergence of 0.1 kbar. The plane wave energy cutoff was set to 300 eV. To reduce the correlation between data points MD, data were thinned by using one of every 100 consecutive structures from the MD simulations at 300 K and one of every 20 structures from higher temperature MD simulations. |
| Authors |
Ekin D. Cubuk Brad D. Malone Berk Onat Amos Waterland Efthimios Kaxiras |
| DOI |
10.60732/68b1a5ad
https://commons.datacite.org/doi.org/10.60732/68b1a5ad https://doi.datacite.org/dois/10.60732%2F68b1a5ad https://doi.org/10.60732/68b1a5ad Cite as: Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. "Si JCP 2017." ColabFit, 2023. https://doi.org/10.60732/68b1a5ad. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Si (100.0%) |
| Number of Configurations | 1,117 |
| Number of Atoms | 71,424 |
| Links |
https://doi.org/10.1063/1.4990503 https://doi.org/10.1063/1.4990503 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_paehju6qhaym_0 |
| Files | colabfitspec.json |
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