Name: WBe PRB2019
License: CC-BY-4.0

Dataset

WBe_PRB2019

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Name	WBe_PRB2019
Extended ID	WBe_PRB2019__Wood-Cusentino-Wirth-Thompson__DS_yq2whjjndyq5_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
DOI	10.60732/7500db4b https://commons.datacite.org/doi.org/10.60732/7500db4b https://doi.datacite.org/dois/10.60732%2F7500db4b https://doi.org/10.60732/7500db4b Cite as: Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. "WBe PRB2019." ColabFit, 2023. https://doi.org/10.60732/7500db4b. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Be (50.12%) W (49.88%)
Number of Configurations	25,120
Number of Atoms	525,915
Links	https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019 https://doi.org/10.1103/PhysRevB.99.184305
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_1acyi2xmh2ni_0 CS_3ops3rqxd6sk_0 CS_712svhnt46db_0 CS_72rb3yg9u0rr_0 CS_bo2k97d3r8de_0 CS_ckzx5l3mwku3_0 CS_dmpa7d4jim5n_0 CS_f6s64mhnjt41_0 CS_gy935vii9okk_0 CS_hebrtcvm7fst_0 CS_kbrrxihlnahh_0 CS_lm5hqzfchfbq_0 CS_nu82co7ht8f8_0 CS_ovn688lv8ic1_0 CS_rgmii6hz1qpn_0 CS_rrqgzrw4pt9f_0 CS_ttfzw9718zm8_0 CS_uo3qe51ifkav_0 CS_vkkppubqu94k_0 CS_zyiwsck9tzcb_0
Calculated Properties	PO_1369109057064379961749841 PO_1381792018601395199498121 PO_1397563571130116847120124 PO_1410280380769509073914342 PO_1411017724366608671031407 PO_1431127241878945792694625 PO_1465041203971681397261072 PO_1472645337510622685023581 PO_1495837445136049374504633 PO_1528993855139546705886982 PO_1532808256163748613657144 PO_1545748890022290139920091 PO_1549994086350527017471622 PO_1562376921835426156603122 PO_1578392975150302820277936 PO_1582523880360723544337539 PO_1609672939394053185361559 PO_1663207036501239869832086 PO_1676176002758493818414306 PO_1678825769423233106770590 PO_1687134877295979648406475 PO_1690874290932341356554406 PO_1691927477754789413401351 PO_1697751973519469325168784 PO_1717469710749734203095993 PO_1730705708337423671667324 PO_1753487733379275065755946 PO_1772253746108144904556337 PO_1807202958882676658076988 PO_1807532450375261420088195 PO_1808254345664203958550468 PO_1843726720635143384112915 PO_1855754043083950272021143 PO_1872936695128109396579890 PO_1878494763406163303512048 PO_1879266427500184218964081 PO_1881739802930812620094972 PO_1939590693413885449088930 PO_1941275391851228813929388 PO_1945354625986521548479471 PO_1946095643535202310125945 PO_1952932071211630606703051 PO_1968147598221661426700691 PO_1981492114081073123773454
ColabFit ID	DS_yq2whjjndyq5_0
Files	colabfitspec.json

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