{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/nmc" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.994536 0.396794 ] [ 0.505464 0.25 0.896794 ] [ 0.994536 0.25 0.896794 ] [ 0.75 0.005464 0.603206 ] [ 0.75 0.494536 0.603206 ] [ 0.25 0.505464 0.396794 ] [ 0.494536 0.75 0.103206 ] [ 0.005464 0.75 0.103206 ] [ 0.964907 0.75 0.367475 ] [ 0.535093 0.75 0.367475 ] [ 0.25 0.464907 0.132525 ] [ 0.75 0.535093 0.867475 ] [ 0.75 0.964907 0.867475 ] [ 0.035093 0.25 0.632525 ] [ 0.464907 0.25 0.632525 ] [ 0.25 0.035093 0.132525 ] [ 0.032386 0.75 0.645061 ] [ 0.467614 0.75 0.645061 ] [ 0.25 0.532386 0.854939 ] [ 0.75 0.467614 0.145061 ] [ 0.75 0.032386 0.145061 ] [ 0.967614 0.25 0.354939 ] [ 0.532386 0.25 0.354939 ] [ 0.25 0.967614 0.854939 ] [ 0.005908 0.505908 0.25 ] [ 0.994092 0.005908 0.75 ] [ 0.505908 0.494092 0.75 ] [ 0.494092 0.994092 0.25 ] [ 0.994092 0.494092 0.75 ] [ 0.005908 0.994092 0.25 ] [ 0.494092 0.505908 0.25 ] [ 0.505908 0.005908 0.75 ] [ 0.75 0.75 0.508092 ] [ 0.75 0.75 0.008092 ] [ 0.25 0.25 0.491908 ] [ 0.25 0.25 0.991908 ] [ 0.25 0.75 0.504885 ] [ 0.75 0.25 0.004885 ] [ 0.75 0.25 0.495115 ] [ 0.25 0.75 0.995115 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.16922992 "source-unit" "angstrom" } "c" { "source-value" 12.90797991 "source-unit" "angstrom" } }