{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.816083 ] [ 0.5 0.5 0.183917 ] [ 0.5 0.5 0.599071 ] [ 0.5 0.5 0.400929 ] [ 0 0 0.691918 ] [ 0 0 0.308082 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0.876271 ] [ 0 0 0.123729 ] [ 0.5 0 0.303695 ] [ 0.5 0 0.696305 ] [ 0 0.5 0.303695 ] [ 0 0.5 0.696305 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "Cu" "Cu" "Cu" "Hg" "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" 3.89268177 "source-unit" "angstrom" } "c" { "source-value" 16.24844385 "source-unit" "angstrom" } }