{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.207446 ] [ 0.5 0.5 0.792554 ] [ 0 0 0 ] [ 0 0 0.707446 ] [ 0 0 0.292554 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.070327 ] [ 0.5 0.5 0.929673 ] [ 0 0 0.865175 ] [ 0 0 0.134825 ] [ 0 0 0.570327 ] [ 0 0 0.429673 ] [ 0.5 0.5 0.365175 ] [ 0.5 0.5 0.634825 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.13919512362 "source-unit" "angstrom" } "c" { "source-value" 19.86534906 "source-unit" "angstrom" } }