{ "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" [ [ 0.75 0.25 0.5 ] [ 0.25 0.25 0.5 ] [ 0 0.5 0.5 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0.5 ] [ 0.5 0 0.5 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0 ] [ 0 0 0.5 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0 ] [ 0.5 0.5 0.5 ] [ 0.121811 0.799877 0.676981 ] [ 0.121811 0.200123 0.676981 ] [ 0.894274 0.738727 0.903496 ] [ 0.894274 0.261273 0.903496 ] [ 0.104098 0 0.336336 ] [ 0.72048 0 0.90488 ] [ 0.895902 0 0.663664 ] [ 0.379119 0 0.679063 ] [ 0.878189 0.799877 0.323019 ] [ 0.878189 0.200123 0.323019 ] [ 0.27952 0 0.09512 ] [ 0.620881 0 0.320937 ] [ 0.105726 0.738727 0.096504 ] [ 0.105726 0.261273 0.096504 ] [ 0.621811 0.299877 0.676981 ] [ 0.621811 0.700123 0.676981 ] [ 0.394274 0.238727 0.903496 ] [ 0.394274 0.761273 0.903496 ] [ 0.604098 0.5 0.336336 ] [ 0.22048 0.5 0.90488 ] [ 0.395902 0.5 0.663664 ] [ 0.879119 0.5 0.679063 ] [ 0.378189 0.299877 0.323019 ] [ 0.378189 0.700123 0.323019 ] [ 0.77952 0.5 0.09512 ] [ 0.120881 0.5 0.320937 ] [ 0.605726 0.238727 0.096504 ] [ 0.605726 0.761273 0.096504 ] ] } "species" { "source-value" [ "Yb" "Yb" "Yb" "Yb" "Yb" "Yb" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 11.6840763 "source-unit" "angstrom" } "b" { "source-value" 7.25999776 "source-unit" "angstrom" } "c" { "source-value" 6.6484433 "source-unit" "angstrom" } "beta" { "source-value" 119.76052994 "source-unit" "degree" } }