{ "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 0.855951 ] [ 0.5 0.5 0.144049 ] [ 0 0 0.355951 ] [ 0 0 0.644049 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.837162 ] [ 0 0 0.162838 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.337162 ] [ 0.5 0.5 0.662838 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pb" "Pb" "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" 4.39523330462 "source-unit" "angstrom" } "c" { "source-value" 13.4250240053 "source-unit" "angstrom" } }