{ "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 0.115264 ] [ 0 0 0.884736 ] [ 0.5 0.5 0.615264 ] [ 0.5 0.5 0.384736 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.212974 ] [ 0.5 0.5 0.787026 ] [ 0 0 0.712974 ] [ 0 0 0.287026 ] [ 0.5 0.5 0.050261 ] [ 0.5 0.5 0.949739 ] [ 0 0 0.550261 ] [ 0 0 0.449739 ] [ 0.5 0 0.051502 ] [ 0.5 0.5 0.855921 ] [ 0 0.5 0.051502 ] [ 0 0.5 0.25 ] [ 0.5 0 0.948498 ] [ 0 0.5 0.75 ] [ 0 0.5 0.948498 ] [ 0.5 0.5 0.144079 ] [ 0 0.5 0.551502 ] [ 0 0 0.355921 ] [ 0.5 0 0.551502 ] [ 0.5 0 0.75 ] [ 0 0.5 0.448498 ] [ 0.5 0 0.25 ] [ 0.5 0 0.448498 ] [ 0 0 0.644079 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "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" 3.9502031 "source-unit" "angstrom" } "c" { "source-value" 30.64628163 "source-unit" "angstrom" } }