{ "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" [ [ 0.75 0 0.875 ] [ 0.25 0 0.875 ] [ 0.5 0.75 0.625 ] [ 0.5 0.25 0.625 ] [ 0.25 0.5 0.375 ] [ 0.75 0.5 0.375 ] [ 0 0.25 0.125 ] [ 0 0.75 0.125 ] [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0 0.745855 ] [ 0 0.5 0.995855 ] [ 0.5 0.5 0.754145 ] [ 0.5 0 0.004145 ] [ 0.5 0.5 0.245855 ] [ 0.5 0 0.495855 ] [ 0 0 0.254145 ] [ 0 0.5 0.504145 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.70585834 "source-unit" "angstrom" } "c" { "source-value" 10.16585872 "source-unit" "angstrom" } }