{ "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 0 0.708823 ] [ 0 0 0.291177 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.86776 ] [ 0.5 0.5 0.13224 ] [ 0.5 0 0.879819 ] [ 0 0.5 0.879819 ] [ 0.5 0 0.120181 ] [ 0 0.5 0.120181 ] [ 0.5 0.5 0.662463 ] [ 0.5 0.5 0.337537 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Tl" "Cu" "Cu" "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" 3.859780845 "source-unit" "angstrom" } "c" { "source-value" 12.9967825 "source-unit" "angstrom" } }