{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/nbm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0.236118 ] [ 0 0 0.763882 ] [ 0.5 0.5 0.236118 ] [ 0.5 0.5 0.763882 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.193887 0.693887 0.741663 ] [ 0.193887 0.306113 0.258337 ] [ 0.306113 0.806113 0.258337 ] [ 0.306113 0.193887 0.741663 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.693887 0.806113 0.741663 ] [ 0.693887 0.193887 0.258337 ] [ 0.806113 0.693887 0.258337 ] [ 0.806113 0.306113 0.741663 ] ] } "species" { "source-value" [ "Li" "Li" "Nd" "Nd" "Ti" "Ti" "Ti" "Ti" "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" 5.38743332 "source-unit" "angstrom" } "c" { "source-value" 7.91891742 "source-unit" "angstrom" } }