{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.109827 0.661243 0.20275 ] [ 0.109827 0.338757 0.20275 ] [ 0.890173 0.338757 0.79725 ] [ 0.890173 0.661243 0.79725 ] [ 0.609827 0.161243 0.20275 ] [ 0.609827 0.838757 0.20275 ] [ 0.390173 0.838757 0.79725 ] [ 0.390173 0.161243 0.79725 ] [ 0 0.739569 0 ] [ 0 0.260431 0 ] [ 0.5 0.239569 0 ] [ 0.5 0.760431 0 ] [ 0.233298 0 0.544861 ] [ 0.766702 0 0.455139 ] [ 0.733298 0.5 0.544861 ] [ 0.266702 0.5 0.455139 ] ] } "species" { "source-value" [ "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.81663310876 "source-unit" "angstrom" } "b" { "source-value" 7.3376718 "source-unit" "angstrom" } "c" { "source-value" 3.37746618089 "source-unit" "angstrom" } "beta" { "source-value" 110.862642965 "source-unit" "degree" } }