{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.491038 0.535244 0.248931 ] [ 0.008962 0.035244 0.251069 ] [ 0.991038 0.964756 0.748931 ] [ 0.508962 0.464756 0.751069 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.087799 0.531454 0.773744 ] [ 0.412201 0.031454 0.726256 ] [ 0.912201 0.468546 0.226256 ] [ 0.587799 0.968546 0.273744 ] [ 0.234659 0.809836 0.45773 ] [ 0.265341 0.309836 0.04227 ] [ 0.765341 0.190164 0.54227 ] [ 0.734659 0.690164 0.95773 ] [ 0.812341 0.234531 0.947848 ] [ 0.687659 0.734531 0.552152 ] [ 0.187659 0.765469 0.052152 ] [ 0.312341 0.265469 0.447848 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "U" "U" "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" 6.30032317655 "source-unit" "angstrom" } "b" { "source-value" 6.37198898 "source-unit" "angstrom" } "c" { "source-value" 8.93352289036 "source-unit" "angstrom" } "beta" { "source-value" 90.2398411223 "source-unit" "degree" } }