{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.770933 0.270933 0 ] [ 0.729067 0.770933 0 ] [ 0.270933 0.229067 0 ] [ 0.229067 0.729067 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.270933 0.770933 0.5 ] [ 0.229067 0.270933 0.5 ] [ 0.770933 0.729067 0.5 ] [ 0.729067 0.229067 0.5 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "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" 5.5677284062 "source-unit" "angstrom" } "c" { "source-value" 7.90710611899 "source-unit" "angstrom" } }