{ "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" [ [ 0.162799 0 0.671892 ] [ 0.5 0 0.5 ] [ 0.184184 0 0.15289 ] [ 0.5 0 0 ] [ 0.837201 0 0.328108 ] [ 0.815816 0 0.84711 ] [ 0.662799 0.5 0.671892 ] [ 0 0.5 0.5 ] [ 0.684184 0.5 0.15289 ] [ 0 0.5 0 ] [ 0.337201 0.5 0.328108 ] [ 0.315816 0.5 0.84711 ] [ 0 0.801939 0.5 ] [ 0.67339 0.806024 0.156348 ] [ 0.589695 0 0.788652 ] [ 0.410305 0 0.211348 ] [ 0.67339 0.193976 0.156348 ] [ 0 0.198061 0.5 ] [ 0.82661 0.693976 0.843652 ] [ 0.82661 0.306024 0.843652 ] [ 0.5 0.301939 0.5 ] [ 0.17339 0.306024 0.156348 ] [ 0.089695 0.5 0.788652 ] [ 0.910305 0.5 0.211348 ] [ 0.17339 0.693976 0.156348 ] [ 0.5 0.698061 0.5 ] [ 0.32661 0.193976 0.843652 ] [ 0.32661 0.806024 0.843652 ] [ 0.962989 0 0.143673 ] [ 0.281673 0 0.468182 ] [ 0.718327 0 0.531818 ] [ 0.037011 0 0.856327 ] [ 0.462989 0.5 0.143673 ] [ 0.781673 0.5 0.468182 ] [ 0.218327 0.5 0.531818 ] [ 0.537011 0.5 0.856327 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "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" 9.06310034 "source-unit" "angstrom" } "b" { "source-value" 6.28373545 "source-unit" "angstrom" } "c" { "source-value" 7.60519769 "source-unit" "angstrom" } "beta" { "source-value" 114.59643386 "source-unit" "degree" } }