Name: W PRB2019
License: CC0-1.0

Dataset

W_PRB2019

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Name	W_PRB2019
Extended ID	W_PRB2019__Byggmästar-Hamedani-Nordlund-Djurabekova__DS_gh9s2sopu064_0
Description	This dataset was originally designed to fit a GAP potential with a specific focus on properties relevant for simulations of radiation-induced collision cascades and the damage they produce, including a realistic repulsive potential for short-range many-body cascade dynamics and a good description of the liquid phase.
Authors	Jesper Byggmästar Ali Hamedani Kai Nordlund Flyura Djurabekova
DOI	10.60732/6367ea51 https://commons.datacite.org/doi.org/10.60732/6367ea51 https://doi.datacite.org/dois/10.60732%2F6367ea51 https://doi.org/10.60732/6367ea51 Cite as: Byggmästar, J., Hamedani, A., Nordlund, K., and Djurabekova, F. "W PRB2019." ColabFit, 2023. https://doi.org/10.60732/6367ea51. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	W (100.0%)
Number of Configurations	3,528
Number of Atoms	42,068
Links	https://gitlab.com/acclab/gap-data/-/tree/master/W/2019-05-24 https://doi.org/10.1103/PhysRevB.100.144105
Configuration Sets by Name	SC — Simple cubic crystals with random lattice distortions liquid — Liquid W with densities around the experimental density of 17.6 g/cm^3 short_range — BCC crystals with random interstitial atom defects to capture short-range many-body dynamics vacancy — Single-vacancy configurations divacancy — Divacancy configurations phonon — MD snapshots taken at 1000K for three different volumes slice_sample — Randomly distorted primitive bcc unit cells drawn from Szlachta et al.'s database FCC — FCC crystals with random lattice distortions BCC_distorted — BCC configurations with random strains up to +/- 30% to help train the far-from-equilibrium elastic response dimer — Dimers to fit to the full dissociation curve starting from 1.1 angstrom surface_111 — (111) surface configurations C15 — C15 configurations with random lattice distortions diamond — Diamond configurations with random lattice distortions HCP — HCP configurations with random lattice distortions surface_liquid — Damaged and half-molten (110) and (100) surfaces surface_100 — (100) surface configurations self-interstitial_defect — Configurations with single self-interstitial defects surface_112 — (112) surface configurations surface_110 — (110) surface configurations trivacancy — Trivacancy configurations A15 — A15 configurations with random lattice distortions isolated_atom — Isolated W atom di-self-interstitial_defect — Configurations with two self-interstitial defects
Configuration Sets by ID	CS_039h9i6z5djr_0 CS_17e6c0y4tua1_0 CS_35of6g2infk1_0 CS_4qqtau76tzcb_0 CS_5mbv84ei8cpe_0 CS_5zl1e0vwfsbo_0 CS_9in6twkxp0kk_0 CS_avzat8to43kq_0 CS_dodcx7u4wjvn_0 CS_f3pwvk6xp56u_0 CS_jyak80gf13fx_0 CS_konw6yzlj343_0 CS_mbkdue0gvh6c_0 CS_pziu9p4g1b3b_0 CS_tc033o4p20xg_0 CS_tczcstpozcjc_0 CS_tisquhulbahb_0 CS_tw30f4ejmcms_0 CS_u4clygdgcg3w_0 CS_uif8aav6dn7y_0 CS_vrlkno4n8lkk_0 CS_ymclcdz93eix_0 CS_yrjdmgqq1q7y_0
Calculated Properties	PO_1123635164423071007037522 PO_1202016272613211328312862 PO_1256732561008565119027837 PO_1290358522912770916612175 PO_2643507735870914952545128 PO_2739942480738151737757575 PO_3244023754158095316135583 PO_3530396592553557646544899 PO_4504251978535804023974793 PO_4568277466586752632864667 PO_7394904982918804719585555 PO_7634517093626635940742191 PO_9455870868042168031361993 PO_9939306584901988683034494
ColabFit ID	DS_gh9s2sopu064_0
Files	colabfitspec.json

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