{ "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 0.156988 ] [ 0 0 0.843012 ] [ 0.5 0.5 0.656988 ] [ 0.5 0.5 0.343012 ] [ 0 0 0.075032 ] [ 0 0 0.924968 ] [ 0 0 0 ] [ 0.5 0.5 0.575032 ] [ 0.5 0.5 0.424968 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.223493 ] [ 0.5 0.5 0.776507 ] [ 0 0 0.723493 ] [ 0 0 0.276507 ] [ 0.5 0.5 0.037541 ] [ 0.5 0.5 0.889915 ] [ 0.5 0.5 0.110085 ] [ 0.5 0.5 0.962459 ] [ 0 0 0.537541 ] [ 0 0 0.389915 ] [ 0 0 0.610085 ] [ 0 0 0.462459 ] [ 0.5 0 0.889031 ] [ 0.5 0 0.037169 ] [ 0 0 0.228285 ] [ 0 0.5 0.962831 ] [ 0 0 0.771715 ] [ 0 0.5 0.110969 ] [ 0.5 0 0.110969 ] [ 0.5 0.5 0.823497 ] [ 0 0.5 0.889031 ] [ 0 0.5 0.037169 ] [ 0.5 0 0.962831 ] [ 0.5 0.5 0.176503 ] [ 0 0.5 0.389031 ] [ 0 0.5 0.537169 ] [ 0.5 0.5 0.728285 ] [ 0.5 0 0.462831 ] [ 0.5 0.5 0.271715 ] [ 0.5 0 0.610969 ] [ 0 0.5 0.610969 ] [ 0 0 0.323497 ] [ 0.5 0 0.389031 ] [ 0.5 0 0.537169 ] [ 0 0.5 0.462831 ] [ 0 0 0.676503 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 3.88122284718 "source-unit" "angstrom" } "c" { "source-value" 43.2503746485 "source-unit" "angstrom" } }