{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.832558 0.058679 ] [ 0.25 0.167442 0.941321 ] [ 0.75 0.332558 0.441321 ] [ 0.25 0.667442 0.558679 ] [ 0.75 0.67704 0.837307 ] [ 0.25 0.32296 0.162693 ] [ 0.75 0.17704 0.662693 ] [ 0.25 0.82296 0.337307 ] [ 0.75 0.511761 0.885791 ] [ 0.25 0.488239 0.114209 ] [ 0.75 0.011761 0.614209 ] [ 0.25 0.988239 0.385791 ] [ 0.939856 0.534559 0.796214 ] [ 0.439856 0.465441 0.203786 ] [ 0.560144 0.034559 0.703786 ] [ 0.060144 0.965441 0.296214 ] [ 0.060144 0.465441 0.203786 ] [ 0.560144 0.534559 0.796214 ] [ 0.439856 0.965441 0.296214 ] [ 0.939856 0.034559 0.703786 ] [ 0.75 0.71786 0.211174 ] [ 0.25 0.28214 0.788826 ] [ 0.75 0.21786 0.288826 ] [ 0.25 0.78214 0.711174 ] [ 0.25 0.663099 0.000967 ] [ 0.75 0.336901 0.999033 ] [ 0.25 0.163099 0.499033 ] [ 0.75 0.836901 0.500967 ] [ 0.75 0.965178 0.901649 ] [ 0.25 0.034822 0.098351 ] [ 0.75 0.465178 0.598351 ] [ 0.25 0.534822 0.401649 ] [ 0.75 0.566003 0.829275 ] [ 0.25 0.433997 0.170725 ] [ 0.75 0.066003 0.670725 ] [ 0.25 0.933997 0.329275 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 4.39002834 "source-unit" "angstrom" } "b" { "source-value" 9.21381405 "source-unit" "angstrom" } "c" { "source-value" 16.16450405 "source-unit" "angstrom" } }