{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.921843 0.187771 0.299623 ] [ 0.078157 0.687771 0.200377 ] [ 0.078157 0.812229 0.700377 ] [ 0.921843 0.312229 0.799623 ] [ 0.025777 0.267796 0.238112 ] [ 0.974223 0.767796 0.261888 ] [ 0.974223 0.732204 0.761888 ] [ 0.025777 0.232204 0.738112 ] [ 0.079866 0.412692 0.296252 ] [ 0.920134 0.912692 0.203748 ] [ 0.920134 0.587308 0.703748 ] [ 0.079866 0.087308 0.796252 ] [ 0.910719 0.712948 0.391597 ] [ 0.089281 0.212948 0.108403 ] [ 0.089281 0.287052 0.608403 ] [ 0.910719 0.787052 0.891597 ] ] } "species" { "source-value" [ "Cu" "Cu" "H" "H" "H" "H" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.32665252081 "source-unit" "angstrom" } "b" { "source-value" 7.98228928 "source-unit" "angstrom" } "c" { "source-value" 8.09958647082 "source-unit" "angstrom" } "beta" { "source-value" 101.271514796 "source-unit" "degree" } }