{ "content-origin" "LAMMPS package 29-Feb-2019" "contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "description" "LAMMPS ReaxFF potential for Fluorographene (C-F-H) systems ('pair_style reax/c' with potential file ffield.reax.FC). The ReaxFF force field parameters were fit to a large quantum mechanics (QM) training set containing monolayer fluorographene at various temperatures." "developer" [ "22e44189-d4a4-4332-8172-58530506a466" "491597e6-4321-4af4-90c5-e4667ad363bb" "4c91519d-2daf-47b7-ade5-35efb3681eb0" "e96336ac-2316-4bdb-b8ea-cecd95e525d2" "08ec60a6-d1cd-4152-951d-7c765020b2fa" "51103c96-0023-4918-a83e-cb8d6bc363ee" ] "doi" "10.25950/8b8b78ec" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000" "kim-api-version" "2.1" "maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8" "potential-type" "reax" "publication-year" "2019" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "reax/c" "source-citations" [ { "author" "Singh, Sandeep Kumar and Srinivasan, S. Goverapet and Neek-Amal, M. and Costamagna, S. and van Duin, Adri C. T. and Peeters, F. M." "doi" "10.1103/PhysRevB.87.104114" "issue" "10" "journal" "Physical Review B" "month" "Mar" "numpages" "6" "pages" "104114" "publisher" "American Physical Society" "recordkey" "SM_306840588959_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Thermal properties of fluorinated graphene" "volume" "87" "year" "2013" } ] "species" [ "C" "F" "H" ] "title" "LAMMPS ReaxFF potential for fluorographene (C-F-H) developed by Singh et al. (2013) v000" }