{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.170444 0.670444 0.147094 ] [ 0.329556 0.170444 0.147094 ] [ 0.670444 0.829556 0.147094 ] [ 0.670444 0.829556 0.852906 ] [ 0.329556 0.170444 0.852906 ] [ 0.170444 0.670444 0.852906 ] [ 0.829556 0.329556 0.852906 ] [ 0.829556 0.329556 0.147094 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.670444 0.170444 0.647094 ] [ 0.829556 0.670444 0.647094 ] [ 0.170444 0.329556 0.647094 ] [ 0.170444 0.329556 0.352906 ] [ 0.829556 0.670444 0.352906 ] [ 0.670444 0.170444 0.352906 ] [ 0.329556 0.829556 0.352906 ] [ 0.329556 0.829556 0.647094 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.382694 0.882694 0 ] [ 0.117306 0.382694 0 ] [ 0.882694 0.617306 0 ] [ 0.617306 0.117306 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.882694 0.382694 0.5 ] [ 0.617306 0.882694 0.5 ] [ 0.382694 0.117306 0.5 ] [ 0.117306 0.617306 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.89523702118 "source-unit" "angstrom" } "c" { "source-value" 15.2932718906 "source-unit" "angstrom" } }