{ "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" [ [ 0.5 0.5 0.828858 ] [ 0.5 0.5 0.171142 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0 0.328858 ] [ 0 0 0.671142 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0.137426 ] [ 0 0 0.862574 ] [ 0.5 0.5 0.637426 ] [ 0.5 0.5 0.362574 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "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" 5.33109153 "source-unit" "angstrom" } "c" { "source-value" 18.44277767 "source-unit" "angstrom" } }