{ "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" [ [ 0.093839 0.271825 0.851099 ] [ 0.406161 0.771825 0.648901 ] [ 0.906161 0.728175 0.148901 ] [ 0.593839 0.228175 0.351099 ] [ 0.698889 0.511609 0.973876 ] [ 0.805696 0.699212 0.518452 ] [ 0.207422 0.644398 0.173691 ] [ 0.096949 0.658125 0.952011 ] [ 0.403051 0.158125 0.547989 ] [ 0.903051 0.341875 0.047989 ] [ 0.292578 0.144398 0.326309 ] [ 0.694304 0.199212 0.981548 ] [ 0.305696 0.800788 0.018452 ] [ 0.792578 0.355602 0.826309 ] [ 0.707422 0.855602 0.673691 ] [ 0.301111 0.488391 0.026124 ] [ 0.596949 0.841875 0.452011 ] [ 0.198889 0.988391 0.473876 ] [ 0.194304 0.300788 0.481548 ] [ 0.801111 0.011609 0.526124 ] [ 0.079235 0.654717 0.083454 ] [ 0.670169 0.999946 0.440329 ] [ 0.370872 0.639776 0.000522 ] [ 0.920765 0.345283 0.916546 ] [ 0.779974 0.706759 0.644636 ] [ 0.220026 0.293241 0.355364 ] [ 0.870872 0.860224 0.500522 ] [ 0.279974 0.793241 0.144636 ] [ 0.170169 0.500054 0.940329 ] [ 0.829831 0.499946 0.059671 ] [ 0.579235 0.845283 0.583454 ] [ 0.720026 0.206759 0.855364 ] [ 0.129128 0.139776 0.499478 ] [ 0.629128 0.360224 0.999478 ] [ 0.329831 0.000054 0.559671 ] [ 0.420765 0.154717 0.416546 ] [ 0.227756 0.739966 0.696566 ] [ 0.984444 0.572989 0.294244 ] [ 0.015556 0.427011 0.705756 ] [ 0.492259 0.55493 0.72072 ] [ 0.727756 0.760034 0.196566 ] [ 0.007741 0.05493 0.77928 ] [ 0.350602 0.674569 0.470179 ] [ 0.272244 0.239966 0.803434 ] [ 0.484444 0.927011 0.794244 ] [ 0.515556 0.072989 0.205756 ] [ 0.649398 0.325431 0.529821 ] [ 0.772244 0.260034 0.303434 ] [ 0.850602 0.825431 0.970179 ] [ 0.507741 0.44507 0.27928 ] [ 0.992259 0.94507 0.22072 ] [ 0.149398 0.174569 0.029821 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.3965881234 "source-unit" "angstrom" } "b" { "source-value" 8.73813362 "source-unit" "angstrom" } "c" { "source-value" 12.2071770692 "source-unit" "angstrom" } "beta" { "source-value" 100.524528367 "source-unit" "degree" } }