Name: WBe PRB2019
License: CC0-1.0

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_1013586302056796449715016 PO_1031434179796606986900025 PO_1047672448337631656986655 PO_1100151406675215876570356 PO_1101458583721561922633517 PO_1103002100927177416903883 PO_1124512157087175269595139 PO_1174173889650848853131781 PO_1186022808830798045630170 PO_1206229716803742645762790 PO_1213705409350830625412349 PO_1217033414851175126949108 PO_1219228315921022644372500 PO_1251296062447011281260675 PO_1270164288197846968389295 PO_1274505900753710016135639 PO_1289879945846204670077633 PO_1292893331163939915718278 PO_1308629040660051253187041 PO_1317400856597080051456260 PO_1329654174715468043002490 PO_1332708090504268714400555 PO_1454373023581399934414427 PO_1468351671931605120606200 PO_1619619489251051965472357 PO_1633795163183634380586442 PO_1790642104217812514627565 PO_1814095008314051680368754 PO_1880544294670155749572816 PO_1889448926400844745106971 PO_2045278902616042676439281 PO_2065606046797629466400090 PO_2161553803268559597755013 PO_2394314614238339245758787 PO_2630322641675813527166239 PO_2736509573244346454527773 PO_2751751381742390258193937 PO_2753086355204202616235116 PO_2866193256855394328334139 PO_3020921812478121690852151 PO_3025555379514183411824564 PO_3251633192102862844364583 PO_3478158090191742456733099 PO_3552378227881413038091884 PO_3644157286616360220295609 PO_3732099278470279852153440 PO_3830232671443635436410487 PO_3956607337384437492463509 PO_4002214020095858843077399 PO_4153474686809115593995847 PO_4310700273466792729425654 PO_4468646089101618582127048 PO_4515970119252679371565997 PO_4627672621684356520384305 PO_4693846510663437761529920 PO_4755821135608569363176440 PO_4865386892538534025505503 PO_4897374069643417023438451 PO_4904336407614495279176107 PO_4944345799789258515359186 PO_5113175523212476984618729 PO_5185253859184131619886306 PO_5232674309230785709733087 PO_5334978621392926288586311 PO_5352369224478508311543004 PO_5890607320371743664636360 PO_6014650323059571004868590 PO_6021089397287522302428194 PO_6052686833657595322140180 PO_6055033125260174131088731 PO_6073821843708329094767107 PO_6121552960986522750636215 PO_6442332583984547243628818 PO_6479381773617811393949183 PO_6598317895024772591160837 PO_6743294780125655482367061 PO_6779490820684944593197740 PO_6963782660190522621494368 PO_6964027478648544825567732 PO_7034762819469229376627745 PO_7259916838842569289347348 PO_7310795888427148075382740 PO_7548678598099536265587124 PO_7631005752382165457450085 PO_7804298905355863097668312 PO_7892409181106389942483904 PO_8191436108163893300627526 PO_8210122422190681338121507 PO_8280553235191917022351811 PO_8365587330515525195923727 PO_8558312691788663336218308 PO_8882524222300347844937461 PO_8979840334793045233524508 PO_9164673848509212298492447 PO_9168438688170157285821348 PO_9182267908175897250914976 PO_9255516332481986972079675 PO_9342048159554791156843788 PO_9366890204105031296982418 PO_9387025217431022891409877 PO_9435687105637982375439351 PO_9528393541154135875369769 PO_9539117223782563414875710 PO_9555526784849504709277582 PO_9601486661333655650259396 PO_9691621036789876375336773 PO_9707986608178131284253527 PO_9771388455960675329204588 PO_9908164756131390040547411
ColabFit ID	DS_yq2whjjndyq5_0
Files	colabfitspec.json

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