{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.301265 0 0.5 ] [ 0 0.301265 0.5 ] [ 0 0.698735 0.5 ] [ 0.698735 0 0.5 ] [ 0.801265 0.5 0 ] [ 0.5 0.801265 0 ] [ 0.5 0.198735 0 ] [ 0.198735 0.5 0 ] [ 0.144669 0.144669 0 ] [ 0.855331 0.144669 0 ] [ 0.144669 0.855331 0 ] [ 0.855331 0.855331 0 ] [ 0.644669 0.644669 0.5 ] [ 0.355331 0.644669 0.5 ] [ 0.644669 0.355331 0.5 ] [ 0.355331 0.355331 0.5 ] [ 0.280164 0 0 ] [ 0 0.280164 0 ] [ 0 0.719836 0 ] [ 0.719836 0 0 ] [ 0.780164 0.5 0.5 ] [ 0.5 0.780164 0.5 ] [ 0.5 0.219836 0.5 ] [ 0.219836 0.5 0.5 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "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" 10.40542886 "source-unit" "angstrom" } "c" { "source-value" 6.31785566 "source-unit" "angstrom" } }