{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.25 0.875 ] [ 0.5 0.75 0.125 ] [ 0 0.75 0.375 ] [ 0 0.25 0.625 ] [ 0 0.75 0.875 ] [ 0 0.25 0.125 ] [ 0.5 0.25 0.375 ] [ 0.5 0.75 0.625 ] [ 0.765076 0.368366 0.048031 ] [ 0.881634 0.515076 0.798031 ] [ 0.118366 0.984924 0.798031 ] [ 0.234924 0.131634 0.048031 ] [ 0.765076 0.868366 0.951969 ] [ 0.881634 0.015076 0.201969 ] [ 0.234924 0.631634 0.951969 ] [ 0.118366 0.484924 0.201969 ] [ 0.265076 0.868366 0.548031 ] [ 0.381634 0.015076 0.298031 ] [ 0.618366 0.484924 0.298031 ] [ 0.734924 0.631634 0.548031 ] [ 0.265076 0.368366 0.451969 ] [ 0.381634 0.515076 0.701969 ] [ 0.734924 0.131634 0.451969 ] [ 0.618366 0.984924 0.701969 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Mo" "Mo" "Mo" "Mo" "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" 5.6940893371 "source-unit" "angstrom" } "c" { "source-value" 13.0251674554 "source-unit" "angstrom" } }