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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