{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.198816 0.128124 0.141146 ] [ 0.198816 0.871876 0.641146 ] [ 0.800787 0.12909 0.744454 ] [ 0 0.930443 0.75 ] [ 0.199213 0.12909 0.755546 ] [ 0.800787 0.87091 0.244454 ] [ 0.199213 0.87091 0.255546 ] [ 0 0.069557 0.25 ] [ 0.801184 0.128124 0.358854 ] [ 0.801184 0.871876 0.858854 ] [ 0.698816 0.628124 0.141146 ] [ 0.698816 0.371876 0.641146 ] [ 0.300787 0.62909 0.744454 ] [ 0.5 0.430443 0.75 ] [ 0.699213 0.62909 0.755546 ] [ 0.300787 0.37091 0.244454 ] [ 0.699213 0.37091 0.255546 ] [ 0.5 0.569557 0.25 ] [ 0.301184 0.628124 0.358854 ] [ 0.301184 0.371876 0.858854 ] [ 0.25 0.25 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0 ] [ 0.5 0 0 ] [ 0.75 0.75 0.5 ] [ 0.5 0 0.5 ] [ 0.25 0.75 0 ] [ 0 0.5 0 ] [ 0 0.874492 0.25 ] [ 0 0.125508 0.75 ] [ 0.5 0.374492 0.25 ] [ 0.5 0.625508 0.75 ] [ 0.996345 0.713807 0.546148 ] [ 0.314122 0.026865 0.568734 ] [ 0.685878 0.026865 0.931266 ] [ 0.003655 0.713807 0.953852 ] [ 0.996345 0.286193 0.046148 ] [ 0.314122 0.973135 0.068734 ] [ 0.685878 0.973135 0.431266 ] [ 0.003655 0.286193 0.453852 ] [ 0.496345 0.213807 0.546148 ] [ 0.814122 0.526865 0.568734 ] [ 0.185878 0.526865 0.931266 ] [ 0.503655 0.213807 0.953852 ] [ 0.496345 0.786193 0.046148 ] [ 0.814122 0.473135 0.068734 ] [ 0.185878 0.473135 0.431266 ] [ 0.503655 0.786193 0.453852 ] [ 0.874177 0.815938 0.122092 ] [ 0.003852 0.937918 0.125261 ] [ 0.996148 0.937918 0.374739 ] [ 0.125823 0.815938 0.377908 ] [ 0.87258 0.718332 0.413455 ] [ 0.330658 0.020996 0.453157 ] [ 0.229126 0.082435 0.53049 ] [ 0.060199 0.63736 0.572737 ] [ 0.064915 0.779681 0.663265 ] [ 0.382298 0.97266 0.71388 ] [ 0.935085 0.779681 0.836735 ] [ 0.617702 0.97266 0.78612 ] [ 0.87258 0.281668 0.913455 ] [ 0.330658 0.979004 0.953157 ] [ 0.939801 0.63736 0.927263 ] [ 0.770874 0.082435 0.96951 ] [ 0.060199 0.36264 0.072737 ] [ 0.229126 0.917565 0.03049 ] [ 0.669342 0.020996 0.046843 ] [ 0.12742 0.718332 0.086545 ] [ 0.382298 0.02734 0.21388 ] [ 0.064915 0.220319 0.163265 ] [ 0.617702 0.02734 0.28612 ] [ 0.935085 0.220319 0.336735 ] [ 0.770874 0.917565 0.46951 ] [ 0.939801 0.36264 0.427263 ] [ 0.669342 0.979004 0.546843 ] [ 0.12742 0.281668 0.586545 ] [ 0.874177 0.184062 0.622092 ] [ 0.003852 0.062082 0.625261 ] [ 0.996148 0.062082 0.874739 ] [ 0.125823 0.184062 0.877908 ] [ 0.374177 0.315938 0.122092 ] [ 0.503852 0.437918 0.125261 ] [ 0.496148 0.437918 0.374739 ] [ 0.625823 0.315938 0.377908 ] [ 0.37258 0.218332 0.413455 ] [ 0.830658 0.520996 0.453157 ] [ 0.729126 0.582435 0.53049 ] [ 0.560199 0.13736 0.572737 ] [ 0.564915 0.279681 0.663265 ] [ 0.882298 0.47266 0.71388 ] [ 0.435085 0.279681 0.836735 ] [ 0.117702 0.47266 0.78612 ] [ 0.37258 0.781668 0.913455 ] [ 0.830658 0.479004 0.953157 ] [ 0.439801 0.13736 0.927263 ] [ 0.270874 0.582435 0.96951 ] [ 0.560199 0.86264 0.072737 ] [ 0.729126 0.417565 0.03049 ] [ 0.169342 0.520996 0.046843 ] [ 0.62742 0.218332 0.086545 ] [ 0.882298 0.52734 0.21388 ] [ 0.564915 0.720319 0.163265 ] [ 0.117702 0.52734 0.28612 ] [ 0.435085 0.720319 0.336735 ] [ 0.270874 0.417565 0.46951 ] [ 0.439801 0.86264 0.427263 ] [ 0.169342 0.479004 0.546843 ] [ 0.62742 0.781668 0.586545 ] [ 0.374177 0.684062 0.622092 ] [ 0.503852 0.562082 0.625261 ] [ 0.496148 0.562082 0.874739 ] [ 0.625823 0.684062 0.877908 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "P" "P" "P" "P" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" "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" "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" 14.23949134 "source-unit" "angstrom" } "b" { "source-value" 14.5140677 "source-unit" "angstrom" } "c" { "source-value" 9.94566548 "source-unit" "angstrom" } "beta" { "source-value" 133.5778815 "source-unit" "degree" } }