{ "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" [ [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.332774 0.167226 0 ] [ 0.167226 0.667226 0 ] [ 0.667226 0.832774 0 ] [ 0.832774 0.332774 0 ] [ 0.832774 0.667226 0.5 ] [ 0.667226 0.167226 0.5 ] [ 0.167226 0.332774 0.5 ] [ 0.332774 0.832774 0.5 ] [ 0.344839 0.844839 0.870229 ] [ 0.344839 0.844839 0.129771 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.655161 0.155161 0.129771 ] [ 0.844839 0.655161 0.129771 ] [ 0.155161 0.344839 0.129771 ] [ 0.155161 0.344839 0.870229 ] [ 0.655161 0.155161 0.870229 ] [ 0.844839 0.655161 0.870229 ] [ 0.844839 0.344839 0.370229 ] [ 0.844839 0.344839 0.629771 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.155161 0.655161 0.629771 ] [ 0.344839 0.155161 0.629771 ] [ 0.655161 0.844839 0.629771 ] [ 0.655161 0.844839 0.370229 ] [ 0.155161 0.655161 0.370229 ] [ 0.344839 0.155161 0.370229 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.5703908942 "source-unit" "angstrom" } "c" { "source-value" 15.3640579342 "source-unit" "angstrom" } }