{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.993038 0.5 0.244948 ] [ 0.006962 0.5 0.755052 ] [ 0.493038 0 0.244948 ] [ 0.506962 0 0.755052 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.226103 0.231367 0.763659 ] [ 0.273897 0.731367 0.236341 ] [ 0.773897 0.768633 0.236341 ] [ 0.726103 0.268633 0.763659 ] [ 0.931854 0 0.658959 ] [ 0.068146 0 0.341041 ] [ 0.726103 0.731367 0.763659 ] [ 0.773897 0.231367 0.236341 ] [ 0.273897 0.268633 0.236341 ] [ 0.226103 0.768633 0.763659 ] [ 0.431854 0.5 0.658959 ] [ 0.568146 0.5 0.341041 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "Ta" "Ta" "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" 10.7380804008 "source-unit" "angstrom" } "b" { "source-value" 6.14850990985 "source-unit" "angstrom" } "c" { "source-value" 8.69020373178 "source-unit" "angstrom" } "beta" { "source-value" 144.67509472 "source-unit" "degree" } }