{ "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 0 0.918751 ] [ 0 0 0.081249 ] [ 0.5 0.5 0.418751 ] [ 0.5 0.5 0.581249 ] [ 0.5 0.5 0.202272 ] [ 0.5 0.5 0.797728 ] [ 0 0 0.702272 ] [ 0 0 0.297728 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0.788813 ] [ 0 0 0.211187 ] [ 0.5 0.5 0.882161 ] [ 0.5 0.5 0.117839 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.288813 ] [ 0.5 0.5 0.711187 ] [ 0 0 0.382161 ] [ 0 0 0.617839 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "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" 3.90707388596 "source-unit" "angstrom" } "c" { "source-value" 23.9724403376 "source-unit" "angstrom" } }