{ "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" [ [ 0.91291 0 0.294112 ] [ 0.08709 0 0.705888 ] [ 0.057118 0.5 0.896288 ] [ 0.942882 0.5 0.103712 ] [ 0.41291 0.5 0.294112 ] [ 0.58709 0.5 0.705888 ] [ 0.557118 0 0.896288 ] [ 0.442882 0 0.103712 ] [ 0.747342 0 0.636589 ] [ 0.252658 0 0.363411 ] [ 0.247342 0.5 0.636589 ] [ 0.752658 0.5 0.363411 ] [ 0.841329 0.5 0.633942 ] [ 0.158671 0.5 0.366058 ] [ 0.2293 0.5 0.105826 ] [ 0.7707 0.5 0.894174 ] [ 0.395935 0.5 0.459012 ] [ 0.604065 0.5 0.540988 ] [ 0.959074 0 0.160004 ] [ 0.040926 0 0.839996 ] [ 0.924598 0.5 0.278822 ] [ 0.075402 0.5 0.721178 ] [ 0 0.5 0 ] [ 0.341329 0 0.633942 ] [ 0.658671 0 0.366058 ] [ 0.7293 0 0.105826 ] [ 0.2707 0 0.894174 ] [ 0.895935 0 0.459012 ] [ 0.104065 0 0.540988 ] [ 0.459074 0.5 0.160004 ] [ 0.540926 0.5 0.839996 ] [ 0.424598 0 0.278822 ] [ 0.575402 0 0.721178 ] [ 0.5 0 0 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Bi" "Bi" "Bi" "Bi" "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" 15.1373124579 "source-unit" "angstrom" } "b" { "source-value" 3.79694245331 "source-unit" "angstrom" } "c" { "source-value" 10.9411936636 "source-unit" "angstrom" } "beta" { "source-value" 137.069211025 "source-unit" "degree" } }