{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Im3" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0 0.304696 0.177937 ] [ 0.695304 0.177937 0 ] [ 0.822063 0 0.304696 ] [ 0.695304 0.822063 0 ] [ 0.177937 0 0.695304 ] [ 0.304696 0.822063 0 ] [ 0.822063 0 0.695304 ] [ 0.177937 0 0.304696 ] [ 0.304696 0.177937 0 ] [ 0 0.695304 0.177937 ] [ 0 0.304696 0.822063 ] [ 0 0.695304 0.822063 ] [ 0.5 0.804696 0.677937 ] [ 0.195304 0.677937 0.5 ] [ 0.322063 0.5 0.804696 ] [ 0.195304 0.322063 0.5 ] [ 0.677937 0.5 0.195304 ] [ 0.804696 0.322063 0.5 ] [ 0.322063 0.5 0.195304 ] [ 0.677937 0.5 0.804696 ] [ 0.804696 0.677937 0.5 ] [ 0.5 0.195304 0.677937 ] [ 0.5 0.804696 0.322063 ] [ 0.5 0.195304 0.322063 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.45782778769 "source-unit" "angstrom" } }