Dataset

InP_JPCA2020



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Name InP_JPCA2020
Extended ID InP_JPCA2020_CusentinoWoodThompson__DS_03ph25s4yepy_0
Description This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades.
Authors Mary Alice Cusentino
Mitchell A. Wood
Aidan P. Thompson
Elements In (49.95%)
P (50.05%)
Number of Data Objects 1,802
Number of Configurations 1,802
Number of Atoms 106,761
Links https://doi.org/10.1021/acs.jpca.0c02450
https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020
Configuration Sets by Name bulk — Ground state configuration for bulk zinc blende
EOS — Bulk zinc blende with uniform expansion and compression
sheared — Bulk zincblende with random cell shape modifications
strained — Uniaxially strained bulk zinc blende
antisite_defect — Antisite defects in InP
diantisite_defect — Diantisite defects
interstitial_defect — Interstitial defects in InP
vacancy_defect — Vacancy defects in InP
divacancy_defect — Divacancy defects in InP
other — No description
other — No description
other — No description
other — No description
Configuration Sets by ID CS_tckfw3y6y62h_0
CS_eqfpq3tvdhtj_0
CS_g3vo3t7ieyv0_0
CS_dpoq0hu94c2c_0
CS_f5x2j31hxlsw_0
CS_f4q8ajcqg0ob_0
CS_h3zbea5h8uyr_0
CS_hdlt1p2sr5wg_0
CS_vrbnxaolnvgn_0
CS_ztdoaauochqx_0
CS_rba4s5obl76g_0
CS_skfrv4ftrk5d_0
CS_extji46peqju_0
Data Objects
ColabFit ID DS_03ph25s4yepy_0
Files colabfitspec.json

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