{ "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 0.229906 ] [ 0.5 0.5 0.770094 ] [ 0.5 0.5 0.5 ] [ 0 0 0.385088 ] [ 0 0 0.614912 ] [ 0 0 0 ] [ 0 0 0.845852 ] [ 0 0 0.154148 ] [ 0.5 0 0.621069 ] [ 0 0.5 0.621069 ] [ 0.5 0 0.378931 ] [ 0 0.5 0.378931 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Cu" "Cu" "Hg" "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" 3.90483422 "source-unit" "angstrom" } "c" { "source-value" 13.05860408 "source-unit" "angstrom" } }