{ "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 0 0 ] [ 0.187941 0 0.598177 ] [ 0.812059 0 0.401823 ] [ 0.5 0.5 0 ] [ 0.687941 0.5 0.598177 ] [ 0.312059 0.5 0.401823 ] [ 0.5 0 0.5 ] [ 0.290472 0 0.140591 ] [ 0.709528 0 0.859409 ] [ 0.520294 0 0.254172 ] [ 0.479706 0 0.745828 ] [ 0.907944 0.218929 0.19757 ] [ 0.092056 0.218929 0.80243 ] [ 0.092056 0.781071 0.80243 ] [ 0.907944 0.781071 0.19757 ] [ 0.312672 0.852009 0.378141 ] [ 0.687328 0.852009 0.621859 ] [ 0.687328 0.147991 0.621859 ] [ 0.312672 0.147991 0.378141 ] [ 0 0.641615 0 ] [ 0 0.358385 0 ] [ 0.277964 0 0.891984 ] [ 0.722036 0 0.108016 ] [ 0.154756 0.252536 0.198133 ] [ 0.845244 0.252536 0.801867 ] [ 0.845244 0.747464 0.801867 ] [ 0.154756 0.747464 0.198133 ] [ 0.907819 0 0.708342 ] [ 0.092181 0 0.291658 ] [ 0.06326 0.250726 0.404858 ] [ 0.93674 0.250726 0.595142 ] [ 0.93674 0.749274 0.595142 ] [ 0.06326 0.749274 0.404858 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0 0.5 0.5 ] [ 0.790472 0.5 0.140591 ] [ 0.209528 0.5 0.859409 ] [ 0.020294 0.5 0.254172 ] [ 0.979706 0.5 0.745828 ] [ 0.407944 0.718929 0.19757 ] [ 0.592056 0.718929 0.80243 ] [ 0.592056 0.281071 0.80243 ] [ 0.407944 0.281071 0.19757 ] [ 0.812672 0.352009 0.378141 ] [ 0.187328 0.352009 0.621859 ] [ 0.187328 0.647991 0.621859 ] [ 0.812672 0.647991 0.378141 ] [ 0.5 0.141615 0 ] [ 0.5 0.858385 0 ] [ 0.777964 0.5 0.891984 ] [ 0.222036 0.5 0.108016 ] [ 0.654756 0.752536 0.198133 ] [ 0.345244 0.752536 0.801867 ] [ 0.345244 0.247464 0.801867 ] [ 0.654756 0.247464 0.198133 ] [ 0.407819 0.5 0.708342 ] [ 0.592181 0.5 0.291658 ] [ 0.56326 0.750726 0.404858 ] [ 0.43674 0.750726 0.595142 ] [ 0.43674 0.249274 0.595142 ] [ 0.56326 0.249274 0.404858 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0 ] ] } "species" { "source-value" [ "Y" "Y" "Y" "Y" "Y" "Y" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.6351361156 "source-unit" "angstrom" } "b" { "source-value" 8.47552410807 "source-unit" "angstrom" } "c" { "source-value" 10.4713324478 "source-unit" "angstrom" } "beta" { "source-value" 96.4811763212 "source-unit" "degree" } }