{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.25 ] [ 0 0.5 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.939215 0.712062 0.093672 ] [ 0.712062 0.060785 0.906328 ] [ 0.287938 0.939215 0.906328 ] [ 0.060785 0.287938 0.093672 ] [ 0.439215 0.212062 0.593672 ] [ 0.212062 0.560785 0.406328 ] [ 0.787938 0.439215 0.406328 ] [ 0.560785 0.787938 0.593672 ] [ 0.898289 0.832153 0.299785 ] [ 0.832153 0.101711 0.700215 ] [ 0.167847 0.898289 0.700215 ] [ 0.101711 0.167847 0.299785 ] [ 0.398289 0.332153 0.799785 ] [ 0.332153 0.601711 0.200215 ] [ 0.667847 0.398289 0.200215 ] [ 0.601711 0.667847 0.799785 ] [ 0.963124 0.631649 0.962447 ] [ 0.631649 0.036876 0.037553 ] [ 0.036876 0.368351 0.962447 ] [ 0.368351 0.963124 0.037553 ] [ 0.463124 0.131649 0.462447 ] [ 0.131649 0.536876 0.537553 ] [ 0.536876 0.868351 0.462447 ] [ 0.868351 0.463124 0.537553 ] ] } "species" { "source-value" [ "Co" "Co" "Hg" "Hg" "C" "C" "C" "C" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.3778544113 "source-unit" "angstrom" } "c" { "source-value" 5.26030820651 "source-unit" "angstrom" } }