{
    "content-origin" "LAMMPS package 22-Sep-2017" 
    "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "description" "Identified as \"version 2\" of Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_000.  \n\nAbstract:\n\nThis paper reports an updated parameterization for a CdTe bond order potential. The original potential is a rigorously parameterized analytical bond order potential for ternary the Cd-Zn-Te systems. This potential effectively captures property trends of multiple Cd, Zn, Te, CdZn, CdTe, ZnTe, and Cd(1-x)Zn(x)Te phases including clusters, lattices, defects, and surfaces. It also enables crystalline growth simulations of stoichiometric compounds/alloys from non-stoichiometric vapors. However, the potential over predicts the zinc-blende CdTe lattice constant compared to experimental data. Here, we report a refined analytical Cd-Zn-Te bond order potential parameterization that predicts a better CdTe lattice constant. Characteristics of the second potential are given based on comparisons with both literature potentials and the quantum mechanical calculations." 
    "developer" [
        "39b46b6c-d1b5-4b2d-8a61-f1dfa060778b" 
        "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407" 
        "6d548606-2cec-46c9-8806-eceef4f2f487" 
        "7c26cbe8-4304-4a14-a539-35f88c03ad78"
    ] 
    "doi" "10.25950/eccabac6" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000" 
    "kim-api-version" "2.1" 
    "maintainer-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "potential-type" "bop" 
    "publication-year" "2019" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "bop" 
    "source-citations" [
        {
            "author" "Ward, Donald K. and Zhou, Xiaowang and Wong, Bryan M. and Doty, F. Patrick" 
            "doi" "10.1007/s00894-013-2004-8" 
            "journal" "Journal of Molecular Modeling" 
            "month" "nov" 
            "number" "12" 
            "pages" "5469--5477" 
            "publisher" "Springer Nature" 
            "recordkey" "SM_010061267051_000a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "A refined parameterization of the analytical Cd{\\textendash}Zn{\\textendash}Te bond-order potential" 
            "url" "https://doi.org/10.1007/s00894-013-2004-8" 
            "volume" "19" 
            "year" "2013"
        }
    ] 
    "species" [
        "Cd" 
        "Te" 
        "Zn"
    ] 
    "title" "LAMMPS BOP potential for the Cd-Zn-Te system developed by Ward et al. (2013) v000"
}