{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0.107245 0.107245 0 ] [ 0.607245 0.392755 0.5 ] [ 0.392755 0.607245 0.5 ] [ 0.892755 0.892755 0 ] [ 0.180101 0.819899 0 ] [ 0.319899 0.319899 0.5 ] [ 0.680101 0.680101 0.5 ] [ 0.819899 0.180101 0 ] [ 0.420725 0.212771 0 ] [ 0.712771 0.079275 0.5 ] [ 0.287229 0.920725 0.5 ] [ 0.579275 0.787229 0 ] [ 0.079275 0.712771 0.5 ] [ 0.920725 0.287229 0.5 ] [ 0.212771 0.420725 0 ] [ 0.787229 0.579275 0 ] [ 0.397124 0.01423 0 ] [ 0.51423 0.102876 0.5 ] [ 0.48577 0.897124 0.5 ] [ 0.602876 0.98577 0 ] [ 0.102876 0.51423 0.5 ] [ 0.897124 0.48577 0.5 ] [ 0.01423 0.397124 0 ] [ 0.98577 0.602876 0 ] [ 0.398868 0.398868 0 ] [ 0.898868 0.101132 0.5 ] [ 0.101132 0.898868 0.5 ] [ 0.601132 0.601132 0 ] [ 0.175016 0.618244 0 ] [ 0.118244 0.324984 0.5 ] [ 0.881756 0.675016 0.5 ] [ 0.824984 0.381756 0 ] [ 0.324984 0.118244 0.5 ] [ 0.675016 0.881756 0.5 ] [ 0.618244 0.175016 0 ] [ 0.381756 0.824984 0 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.9243592 "source-unit" "angstrom" } "c" { "source-value" 3.94778838 "source-unit" "angstrom" } }