{"title" "ReaxFF potential for Zn-O-H systems developed by Raymand et al. (2008) v000"
 "content-origin" "LAMMPS package 29-Feb-2019"
 "extended-id" "Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_000"
 "species" ["H" "O" "Zn"]
 "simulator-name" "LAMMPS"
 "creator" "Ellad Tadmor"
 "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)."
 "doi" "10.25950/6f64bb2d"
 "source-citations" [{"title" "A reactive force field ({ReaxFF}) for zinc oxide"
                      "author" "David Raymand and Adri C.T. van Duin and Micael Baudin and Kersti Hermansson"
                      "journal" "Surface Science"
                      "volume" "602"
                      "number" "5"
                      "pages" "1020--1031"
                      "year" "2008"
                      "doi" "10.1016/j.susc.2007.12.023"
                      "recordtype" "article"
                      "recordkey" "SM_449472104549_000a"}]
 "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
 "publication-year" "2019"
 "kim-api-version" "2.1"
 "simulator-potential" "reax/c"
 "potential-type" "reax"
 "domain" "openkim.org"}