{ "contributor-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" "description" "Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS" "developer" [ "4ad03136-ed7f-4316-b586-1e94ccceb311" ] "doi" "10.25950/dd36239b" "domain" "openkim.org" "executables" [ "runner" ] "extended-id" "LatticeConstant2DHexagonalEnergy__TD_034540307932_002" "kim-api-version" "2.0" "maintainer-id" "4ad03136-ed7f-4316-b586-1e94ccceb311" "properties" [ "tag:staff@noreply.openkim.org,2015-05-26:property/cohesive-potential-energy-2d-hexagonal-crystal" "tag:staff@noreply.openkim.org,2015-05-26:property/structure-2d-hexagonal-crystal-npt" ] "publication-year" "2019" "simulator-name" "LAMMPS" "title" "Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002" }