Dataset
Ta_Linear_JCP2014
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| Name | Ta_Linear_JCP2014 |
|---|---|
| Extended ID | Ta_Linear_JCP2014__Thompson-Swiler-Trott-Foiles-Tucker__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 |
| DOI |
10.60732/da9afef7
https://commons.datacite.org/doi.org/10.60732/da9afef7 https://doi.datacite.org/dois/10.60732%2Fda9afef7 https://doi.org/10.60732/da9afef7 Cite as: Thompson, A. P., Swiler, L. P., Trott, C. R., Foiles, S. M., and Tucker, G. J. "Ta Linear JCP2014." ColabFit, 2023. https://doi.org/10.60732/da9afef7. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ta (100.0%) |
| Number of Configurations | 363 |
| Number of Atoms | 4,224 |
| Links |
https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014 https://doi.org/10.1016/j.jcp.2014.12.018 |
| 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_1mjrbr5j3l12_0 CS_60qcpzg97w6u_0 CS_6wp279ks01lv_0 CS_84ttpallrbks_0 CS_aqzp7j2bmsrl_0 CS_bsdxmfbfym1x_0 CS_e5c9ng7g30ij_0 CS_eek0wijfyn37_0 CS_fb9f4pbqeb7z_0 CS_gkwuoxpxz80w_0 CS_xtgkccyrc2tf_0 |
| Calculated Properties | |
| ColabFit ID | DS_rgtu2lkgv5rq_0 |
| Files | colabfitspec.json |
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