{
    "content-origin" "LAMMPS package 22-Sep-2017" 
    "contributor-id" "fa1c5480-8f03-4349-95c1-96c205a7a333" 
    "description" "Unpublished potential developed by Xiaowang Zhou (Sandia) and included with LAMMPS in Sept, 2010.  Note that the original file referred to Iodine as \"Id\".  For the KIM version, this has been changed to the more standard \"I\".  \n\nNote that the potential gives slightly different results depending on which elements are read from the parameter file.  For example, one can simulate a CsCl crystal by reading in either all 9 elements, or only Cs and Cl.  These two alternatives produce a difference in the lattice constant of CsCl at the 10th significant figure, and in the cohesive energy at the 12th significant figure.\n\nFor the KIM Simulator Model, all elements are read in for all tests.\n\nMore information from the LAMMPS user group (posted by Steve Plimpton, Tue, 31 Aug 2010 18:47:02 -0600):\n\nXiaowang Zhou (Sandia) has added his\nembedded ion method (EIM) potential to LAMMPS.\nIt's the 5 Sept 10 patch.\n\nThis enables modeling of ionic compounds, with\na potential file for 9 elements: Li, Na, K, Rb, Cs, F, Cl, Br, and I.\nSystems with any combination of these elements can be modeled." 
    "developer" [
        "4f4b2891-b27a-4e6d-aa56-6ffcb0e52407"
    ] 
    "doi" "10.25950/b2223d98" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000" 
    "kim-api-version" "2.1" 
    "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" 
    "potential-type" "eim" 
    "publication-year" "2019" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "eim" 
    "source-citations" [
        {
            "abstract" "Ionic compounds exhibit a variety of crystal structures that can critically affect their applications. Traditionally, relative sizes of cations and anions have been used to explain coordination of ions within the crystals. Such approaches assume atoms to be hard spheres and they cannot explain the observed structures of some crystals. Here we develop an atomistic method and use it to explore the structure-determining factors beyond the limitations of the hard sphere approach. Our approach is based upon a calibrated interatomic potential database that uses independent intrinsic bond lengths to measure atomic sizes. By carrying out extensive atomistic simulations, striking relationships among intrinsic bond lengths are discovered to determine the B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) structure of binary ionic compounds." 
            "author" "Zhou, X.W. and Doty, F.P. and Yang, P." 
            "doi" "https://doi.org/10.1016/j.commatsci.2011.03.028" 
            "issn" "0927-0256" 
            "journal" "Computational Materials Science" 
            "number" "8" 
            "pages" "2470-2481" 
            "recordkey" "SM_259779394709_000a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "Atomistic simulation study of atomic size effects on {B1 (NaCl), B2 (CsCl), and B3} (zinc-blende) crystal stability of binary ionic compounds" 
            "volume" "50" 
            "year" "2011"
        }
    ] 
    "species" [
        "Br" 
        "Cl" 
        "Cs" 
        "F" 
        "I" 
        "K" 
        "Li" 
        "Na" 
        "Rb"
    ] 
    "title" "LAMMPS EIM potential for the Br-Cl-Cs-F-I-K-Li-Na-Rb system developed by Zhou (2010) v000"
}