{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/ncc" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.488226 ] [ 0.5 0 0.011774 ] [ 0.5 0 0.511774 ] [ 0 0.5 0.988226 ] [ 0.687099 0.687099 0.75 ] [ 0.812901 0.187099 0.75 ] [ 0.187099 0.812901 0.75 ] [ 0.312901 0.312901 0.75 ] [ 0.812901 0.812901 0.25 ] [ 0.687099 0.312901 0.25 ] [ 0.312901 0.687099 0.25 ] [ 0.187099 0.187099 0.25 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0.5 0.729068 ] [ 0.5 0 0.770932 ] [ 0.5 0 0.270932 ] [ 0 0.5 0.229068 ] [ 0.400767 0.653114 0.591879 ] [ 0.599233 0.346886 0.591879 ] [ 0.653114 0.400767 0.908121 ] [ 0.153114 0.099233 0.591879 ] [ 0.846886 0.900767 0.591879 ] [ 0.099233 0.153114 0.908121 ] [ 0.900767 0.846886 0.908121 ] [ 0.346886 0.599233 0.908121 ] [ 0.099233 0.846886 0.408121 ] [ 0.900767 0.153114 0.408121 ] [ 0.846886 0.099233 0.091879 ] [ 0.346886 0.400767 0.408121 ] [ 0.153114 0.900767 0.091879 ] [ 0.599233 0.653114 0.091879 ] [ 0.400767 0.346886 0.091879 ] [ 0.653114 0.599233 0.408121 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Mg" "Mg" "Mg" "Mg" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.07156258 "source-unit" "angstrom" } "c" { "source-value" 12.32894329 "source-unit" "angstrom" } }