{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.833346 ] [ 0 0 0.166654 ] [ 0.5 0.5 0.333346 ] [ 0.5 0.5 0.666654 ] [ 0.5 0.5 0.92127 ] [ 0.5 0.5 0.07873 ] [ 0 0 0.42127 ] [ 0 0 0.57873 ] [ 0.5 0.5 0.794945 ] [ 0.5 0.5 0.205055 ] [ 0 0 0.294945 ] [ 0 0 0.705055 ] [ 0.5 0 0.900583 ] [ 0 0.5 0.900583 ] [ 0.5 0 0.099417 ] [ 0 0.5 0.099417 ] [ 0.5 0.5 0 ] [ 0 0.5 0.400583 ] [ 0.5 0 0.400583 ] [ 0 0.5 0.599417 ] [ 0.5 0 0.599417 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Tb" "Tb" "Tb" "Tb" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "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" 3.80500872673 "source-unit" "angstrom" } "c" { "source-value" 23.0525469532 "source-unit" "angstrom" } }