{ "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" [ [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.706334 0 0.734088 ] [ 0.293666 0 0.265912 ] [ 0.206334 0.5 0.734088 ] [ 0.793666 0.5 0.265912 ] [ 0.29908 0.209896 0.195286 ] [ 0.29908 0.790104 0.195286 ] [ 0.290246 0 0.407044 ] [ 0.70092 0.209896 0.804714 ] [ 0.20092 0.290104 0.804714 ] [ 0.709754 0 0.592956 ] [ 0.79908 0.709896 0.195286 ] [ 0.79908 0.290104 0.195286 ] [ 0.790246 0.5 0.407044 ] [ 0.20092 0.709896 0.804714 ] [ 0.70092 0.790104 0.804714 ] [ 0.209754 0.5 0.592956 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "C" "C" "C" "C" "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" 7.52416203 "source-unit" "angstrom" } "b" { "source-value" 5.36917568 "source-unit" "angstrom" } "c" { "source-value" 9.06146017 "source-unit" "angstrom" } "beta" { "source-value" 113.82360715 "source-unit" "degree" } }