{ "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 ] [ 0 0 0.197729 ] [ 0 0 0.399601 ] [ 0 0 0.600399 ] [ 0 0 0.802271 ] [ 0.5 0.5 0.300751 ] [ 0.5 0.5 0.699249 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.104412 ] [ 0.5 0.5 0.895588 ] [ 0 0.5 0.300203 ] [ 0 0.5 0.5 ] [ 0 0.5 0.699797 ] [ 0 0.5 0.898503 ] [ 0 0.5 0.101497 ] [ 0.5 0 0.300203 ] [ 0.5 0.5 0.200057 ] [ 0.5 0 0.5 ] [ 0.5 0 0.699797 ] [ 0.5 0.5 0.600045 ] [ 0.5 0.5 0.399955 ] [ 0.5 0 0.898503 ] [ 0.5 0 0.101497 ] [ 0.5 0.5 0.799943 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "K" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.00890353 "source-unit" "angstrom" } "c" { "source-value" 20.33079168 "source-unit" "angstrom" } }