Name: WBe_PRB2019
License: https://creativecommons.org/publicdomain/zero/1.0/

Dataset

WBe_PRB2019

Name	WBe_PRB2019
Extended ID	WBe_PRB2019_WoodCusentinoWirthThompson__DS_o5slgmgc5wqg_0
Description	This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. Phys. Rev. B 99 (2019) 184305. This data set was developed for the purpose of studying plasma material interactions in fusion reactors.
Authors	Mitchell A. Wood Mary Alice Cusentino Brian D. Wirth Aidan P. Thompson
Elements	Be (50.17%) W (49.83%)
Number of Data Objects	25,055
Number of Configurations	25,055
Number of Atoms	524,332
Links	https://doi.org/10.1103/PhysRevB.99.184305 https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019
Configuration Sets by Name	Be_surface — Be [001], [010], and [100] surfaces AIMD_Be_1000K — AIMD sampling of Be at 1000K AIMD_Be_300K — AIMD sampling of Be at 300K AIMD_W-Be_1000K — AIMD sampling of W-Be at 1000K AIMD_W-Be_300K — AIMD sampling of W-Be at 300K W_divacancy — Divacancy defects in pure W EOS — Energy vs. volume EOS configurations for W-Be EOS_crystal — Energy vs. volume EOS configurations for Be in various crystal structures EOS_data — Energy vs. volume configurations for W Be_shear_strain — BCC, FCC, and HCP Be with shear or volumetric strains W-BE_shear_strain — W-Be in various crystal structures with shear and volumetric strains liquid — Liquid Be stack_fault — Be stacking faults W-surface_Be_adhesion — Be adhesion onto W surfaces dislocation_quadrupole — W dislocation quadrupole configurations gamma_surface — W gamma surface configurations gamma_surface_vacancy — W gamma surface configurations MD_bulk — AIMD sampling of bulk W surface — Pure W surfaces vacancy — Bulk W with vacancy defects
Configuration Sets by ID	CS_qkzk0chucegs_0 CS_1hmc45bzocis_0 CS_ivqn45d4lceo_0 CS_soyn5tzkyolc_0 CS_awsfq7friv9e_0 CS_tkm4vea2wt04_0 CS_7ao7ge1yr1f1_0 CS_zdt1j7gsggvq_0 CS_wkg2nglkixab_0 CS_qesgvhrlzv05_0 CS_o8awkxxornor_0 CS_xbhvnx1cn9jx_0 CS_533ylkgjfnzp_0 CS_8r73ze979y3l_0 CS_bxahagqdbbth_0 CS_m4ycnvnchkdp_0 CS_vil3mzdfse28_0 CS_4f2f1caifiwa_0 CS_p5m7f7f4ykq3_0 CS_xxkv9mqlhshy_0
Data Objects	Too many to display
ColabFit ID	DS_o5slgmgc5wqg_0
Files	colabfitspec.json

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