{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/amd" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.492359 ] [ 0 0.5 0.507641 ] [ 0 0 0.257641 ] [ 0 0 0.742359 ] [ 0 0.5 0.992359 ] [ 0.5 0 0.007641 ] [ 0.5 0.5 0.757641 ] [ 0.5 0.5 0.242359 ] [ 0 0.5 0.75 ] [ 0 0 0.5 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.25 ] [ 0 0 0 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "C" "C" "C" "C" "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" 4.44798031037 "source-unit" "angstrom" } "c" { "source-value" 8.94382510266 "source-unit" "angstrom" } }