{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0.5 0.5 0 ] [ 0.25 0.25 0.25 ] [ 0 0.5 0 ] [ 0.25 0.75 0.25 ] [ 0 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0.5 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.45916 0.300675 0.127512 ] [ 0.75 0 0.415401 ] [ 0.04084 0.300675 0.127512 ] [ 0.95916 0.199325 0.627512 ] [ 0.54084 0.199325 0.627512 ] [ 0.25 0.5 0.329103 ] [ 0.95916 0.300675 0.872488 ] [ 0.25 0 0.170897 ] [ 0.54084 0.300675 0.872488 ] [ 0.45916 0.199325 0.372488 ] [ 0.75 0.5 0.084599 ] [ 0.04084 0.199325 0.372488 ] [ 0.95916 0.800675 0.627512 ] [ 0.25 0.5 0.915401 ] [ 0.54084 0.800675 0.627512 ] [ 0.45916 0.699325 0.127512 ] [ 0.04084 0.699325 0.127512 ] [ 0.75 0 0.829103 ] [ 0.45916 0.800675 0.372488 ] [ 0.75 0.5 0.670897 ] [ 0.04084 0.800675 0.372488 ] [ 0.95916 0.699325 0.872488 ] [ 0.25 0 0.584599 ] [ 0.54084 0.699325 0.872488 ] [ 0.75 0.5 0.366247 ] [ 0.75 0 0.133753 ] [ 0.25 0 0.866247 ] [ 0.25 0.5 0.633753 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "Cd" "Cd" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.09583139 "source-unit" "angstrom" } "b" { "source-value" 7.40737634 "source-unit" "angstrom" } "c" { "source-value" 10.17937349 "source-unit" "angstrom" } }