{ "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 0.5 0.5 ] [ 0 0 0 ] [ 0.178422 0.408714 0.92638 ] [ 0.178422 0.091286 0.42638 ] [ 0.340502 0.233998 0.54037 ] [ 0.659498 0.733998 0.95963 ] [ 0.340502 0.266002 0.04037 ] [ 0.659498 0.766002 0.45963 ] [ 0.821578 0.908714 0.57362 ] [ 0.821578 0.591286 0.07362 ] [ 0.260367 0.861109 0.768066 ] [ 0.260367 0.638891 0.268066 ] [ 0.739633 0.361109 0.731934 ] [ 0.739633 0.138891 0.231934 ] [ 0.07092 0.687746 0.836313 ] [ 0.224472 0.22781 0.966753 ] [ 0.07092 0.812254 0.336313 ] [ 0.209184 0.709945 0.614938 ] [ 0.224472 0.27219 0.466753 ] [ 0.483345 0.651106 0.841139 ] [ 0.209184 0.790055 0.114938 ] [ 0.516655 0.151106 0.658861 ] [ 0.483345 0.848894 0.341139 ] [ 0.790816 0.209945 0.885062 ] [ 0.516655 0.348894 0.158861 ] [ 0.775528 0.72781 0.533247 ] [ 0.790816 0.290055 0.385062 ] [ 0.92908 0.187746 0.663687 ] [ 0.775528 0.77219 0.033247 ] [ 0.92908 0.312254 0.163687 ] ] } "species" { "source-value" [ "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "I" "I" "I" "I" "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" 6.71982116 "source-unit" "angstrom" } "b" { "source-value" 4.88546676 "source-unit" "angstrom" } "c" { "source-value" 11.3367115 "source-unit" "angstrom" } "beta" { "source-value" 104.36272247 "source-unit" "degree" } }