{ "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" [ [ 0.986121 0.444528 0.249657 ] [ 0.513879 0.944528 0.250343 ] [ 0.013879 0.555472 0.750343 ] [ 0.486121 0.055472 0.749657 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.21574 0.855927 0.974863 ] [ 0.71574 0.644073 0.474863 ] [ 0.78426 0.144073 0.025137 ] [ 0.28426 0.355927 0.525137 ] [ 0.356475 0.710125 0.529656 ] [ 0.143525 0.210125 0.970344 ] [ 0.643525 0.289875 0.470344 ] [ 0.856475 0.789875 0.029656 ] [ 0.94626 0.987412 0.820446 ] [ 0.55374 0.487412 0.679554 ] [ 0.05374 0.012588 0.179554 ] [ 0.44626 0.512588 0.320446 ] [ 0.915929 0.977957 0.716926 ] [ 0.584071 0.477957 0.783074 ] [ 0.084071 0.022043 0.283074 ] [ 0.415929 0.522043 0.216926 ] [ 0.273514 0.830637 0.547654 ] [ 0.773514 0.669363 0.047654 ] [ 0.726486 0.169363 0.452346 ] [ 0.226486 0.330637 0.952346 ] [ 0.338803 0.771485 0.960144 ] [ 0.161197 0.271485 0.539856 ] [ 0.661197 0.228515 0.039856 ] [ 0.838803 0.728515 0.460144 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Na" "Na" "Cr" "Cr" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.69762509077 "source-unit" "angstrom" } "b" { "source-value" 8.02868099 "source-unit" "angstrom" } "c" { "source-value" 11.1170809093 "source-unit" "angstrom" } "beta" { "source-value" 90.1252297622 "source-unit" "degree" } }