{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0 0.261641 0 ] [ 0 0.738359 0 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0 0.761641 0.5 ] [ 0 0.238359 0.5 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.5 0.761641 0 ] [ 0.5 0.238359 0 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.5 0.261641 0.5 ] [ 0.5 0.738359 0.5 ] [ 0.774865 0 0.922066 ] [ 0.774865 0 0.077934 ] [ 0.225135 0 0.077934 ] [ 0.225135 0 0.922066 ] [ 0 0 0.843428 ] [ 0 0 0.156572 ] [ 0.774865 0.5 0.422066 ] [ 0.774865 0.5 0.577934 ] [ 0.225135 0.5 0.577934 ] [ 0.225135 0.5 0.422066 ] [ 0 0.5 0.343428 ] [ 0 0.5 0.656572 ] [ 0.274865 0.5 0.922066 ] [ 0.274865 0.5 0.077934 ] [ 0.725135 0.5 0.077934 ] [ 0.725135 0.5 0.922066 ] [ 0.5 0.5 0.843428 ] [ 0.5 0.5 0.156572 ] [ 0.274865 0 0.422066 ] [ 0.274865 0 0.577934 ] [ 0.725135 0 0.577934 ] [ 0.725135 0 0.422066 ] [ 0.5 0 0.343428 ] [ 0.5 0 0.656572 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.32393356856 "source-unit" "angstrom" } "b" { "source-value" 10.3064496973 "source-unit" "angstrom" } "c" { "source-value" 15.5508237014 "source-unit" "angstrom" } }