{
    "content-origin" "LAMMPS package 29-Feb-2019" 
    "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" 
    "description" "LAMMPS ReaxFF potential for Zn-O-H systems ('pair_style reax/c' with potential file ffield.reax.ZnOH2 and additional control and charge equilibration information).  Based on QM calculations for Zn(s), ZnO(s), and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2], ReaxFF parameters were generated for Zn-O and Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, O-Zn-Zn and Zn-O-H valence angle energies.  QM calculations were performed for the four crystal polymorphs of the wurtzite, zincblende, rocksalt and caesium chloride structures (the structures are also referred to as h-ZnS, c-ZnS, NaCl and CsCl, respectively)." 
    "developer" [
        "d5d263db-40b8-4c89-883a-667562422391" 
        "4db73a25-b6af-4bdb-9633-68bc60ad1b3c" 
        "08ec60a6-d1cd-4152-951d-7c765020b2fa" 
        "10cde9d1-6f2a-41de-bfca-99584c263520"
    ] 
    "doi" "10.25950/6f36a392" 
    "domain" "openkim.org" 
    "extended-id" "Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001" 
    "kim-api-version" "2.1" 
    "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" 
    "potential-type" "reax" 
    "publication-year" "2020" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "reax/c" 
    "source-citations" [
        {
            "author" "David Raymand and Adri C.T. van Duin and Micael Baudin and Kersti Hermansson" 
            "doi" "10.1016/j.susc.2007.12.023" 
            "journal" "Surface Science" 
            "number" "5" 
            "pages" "1020--1031" 
            "recordkey" "SM_449472104549_001a" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "A reactive force field ({ReaxFF}) for zinc oxide" 
            "volume" "602" 
            "year" "2008"
        }
    ] 
    "species" [
        "H" 
        "O" 
        "Zn"
    ] 
    "title" "ReaxFF potential for Zn-O-H systems developed by Raymand et al. (2008) v001"
}