Dataset

Ta_Linear_JCP2014



Download Dataset XYZ file

Name Ta_Linear_JCP2014
Extended ID Ta_Linear_JCP2014_ThompsonSwilerTrottFoilesTucker__DS_rgtu2lkgv5rq_0
Description This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Phys. 285 (2015) 316-330.
Authors Aidan P. Thompson
Laura P. Swiler
Christian R. Trott
Stephen M. Foiles
Garritt J. Tucker
Elements Ta (100.0%)
Number of Data Objects 363
Number of Configurations 363
Number of Atoms 4,224
Links https://doi.org/10.1016/j.jcp.2014.12.018
https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014
Configuration Sets by Name displaced_A15 — A15 configurations with random displacement of atomic positions
displaced_BCC — BCC configurations with random displacement of atomic positions
displaced_FCC — FCC configurations with random displacement of atomic positions
elastic_BCC — BCC primitive cells with random strains
elastic_FCC — FCC primitive cells with random strains
GSF — Relaxed and unrelaxed generalized stacking faults along the [110] and [112] crystallographic directions
liquid — High-temperature AIMD sampling of molten tantalum
surface — Relaxed and unrelaxed [100], [110], [111], and [112] BCC surfaces
volume_A15 — A15 primitive cells, compressed or expanded isotropically over a wide range of densities
volume_BCC — BCC primitive cells, compressed or expanded isotropically over a wide range of densities
volume_FCC — FCC primitive cells, compressed or expanded isotropically over a wide range of densities
Configuration Sets by ID CS_gkwuoxpxz80w_0
CS_aqzp7j2bmsrl_0
CS_1mjrbr5j3l12_0
CS_fb9f4pbqeb7z_0
CS_xtgkccyrc2tf_0
CS_e5c9ng7g30ij_0
CS_bsdxmfbfym1x_0
CS_60qcpzg97w6u_0
CS_84ttpallrbks_0
CS_6wp279ks01lv_0
CS_eek0wijfyn37_0
Data Objects
ColabFit ID DS_rgtu2lkgv5rq_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.