{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.015266 0.25 0.46946 ] [ 0.515266 0.75 0.03054 ] [ 0.984734 0.75 0.53054 ] [ 0.484734 0.25 0.96946 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.345304 0.093001 0.251483 ] [ 0.845304 0.906999 0.248517 ] [ 0.654696 0.593001 0.748517 ] [ 0.154696 0.406999 0.751483 ] [ 0.654696 0.906999 0.748517 ] [ 0.154696 0.093001 0.751483 ] [ 0.345304 0.406999 0.251483 ] [ 0.845304 0.593001 0.248517 ] [ 0.715084 0.25 0.703999 ] [ 0.215084 0.75 0.796001 ] [ 0.284916 0.75 0.296001 ] [ 0.784916 0.25 0.203999 ] [ 0.626705 0.032978 0.136105 ] [ 0.126705 0.967022 0.363895 ] [ 0.373295 0.532978 0.863895 ] [ 0.873295 0.467022 0.636105 ] [ 0.373295 0.967022 0.863895 ] [ 0.873295 0.032978 0.636105 ] [ 0.626705 0.467022 0.136105 ] [ 0.126705 0.532978 0.363895 ] [ 0.926066 0.25 0.857138 ] [ 0.426066 0.75 0.642862 ] [ 0.073934 0.75 0.142862 ] [ 0.573934 0.25 0.357138 ] [ 0.861437 0.75 0.853842 ] [ 0.638563 0.75 0.353842 ] [ 0.138563 0.25 0.146158 ] [ 0.361437 0.25 0.646158 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.75171003 "source-unit" "angstrom" } "b" { "source-value" 10.41801256 "source-unit" "angstrom" } "c" { "source-value" 14.07856401 "source-unit" "angstrom" } }