{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.133857 0.56782 ] [ 0 0.133857 0.93218 ] [ 0 0.866143 0.06782 ] [ 0 0.866143 0.43218 ] [ 0.5 0.633857 0.56782 ] [ 0.5 0.633857 0.93218 ] [ 0.5 0.366143 0.06782 ] [ 0.5 0.366143 0.43218 ] [ 0 0.189959 0.25 ] [ 0 0.810041 0.75 ] [ 0.5 0.689959 0.25 ] [ 0.5 0.310041 0.75 ] [ 0 0.046108 0.111964 ] [ 0.5 0.813888 0.060577 ] [ 0 0.046108 0.388036 ] [ 0.5 0.813888 0.439423 ] [ 0 0.214254 0.75 ] [ 0 0.785746 0.25 ] [ 0.5 0.186112 0.560577 ] [ 0 0.953892 0.888036 ] [ 0.5 0.186112 0.939423 ] [ 0 0.953892 0.611964 ] [ 0.5 0.546108 0.111964 ] [ 0 0.313888 0.060577 ] [ 0.5 0.546108 0.388036 ] [ 0 0.313888 0.439423 ] [ 0.5 0.714254 0.75 ] [ 0.5 0.285746 0.25 ] [ 0 0.686112 0.560577 ] [ 0.5 0.453892 0.888036 ] [ 0 0.686112 0.939423 ] [ 0.5 0.453892 0.611964 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Co" "Co" "Co" "Co" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.75305168 "source-unit" "angstrom" } "b" { "source-value" 9.8142665 "source-unit" "angstrom" } "c" { "source-value" 10.19630949 "source-unit" "angstrom" } }