Dataset
Ta_Linear_JCP2015
Download Dataset XYZ file
| Name | Ta_Linear_JCP2015 |
|---|---|
| Extended ID | Ta_Linear_JCP2015_ThompsonSwilerTrottFoilesTucker__DS_zc8ca32nd45o_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_mkhmoj6nzs8x_0 CS_bjb7q0sracg4_0 CS_a96cn71by10a_0 CS_a5qt5h8gn868_0 CS_ge6awvtae2pb_0 CS_qqryy97gkd9s_0 CS_g1jqplyrlt8g_0 CS_olp2bq4rdaqv_0 CS_1frk3chl2509_0 CS_prz4ar1gnvc8_0 CS_2enhzx3n4qxe_0 |
| Data Objects | |
| ColabFit ID | DS_zc8ca32nd45o_0 |
| Files | colabfitspec.json |
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