{ "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" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.05657 0.863782 0.812753 ] [ 0.846927 0.328587 0.885496 ] [ 0.509283 0.157216 0.20791 ] [ 0.92796 0.801653 0.102209 ] [ 0.490717 0.842784 0.79209 ] [ 0.170829 0.549974 0.39692 ] [ 0.83616 0.905311 0.185822 ] [ 0.990717 0.657216 0.29209 ] [ 0.670829 0.950026 0.89692 ] [ 0.958785 0.611635 0.079701 ] [ 0.829171 0.450026 0.60308 ] [ 0.66384 0.405311 0.314178 ] [ 0.781751 0.037411 0.801354 ] [ 0.979995 0.285792 0.570703 ] [ 0.041215 0.388365 0.920299 ] [ 0.249816 0.870733 0.902301 ] [ 0.281751 0.462589 0.301354 ] [ 0.57204 0.301653 0.397791 ] [ 0.218249 0.962589 0.198646 ] [ 0.020005 0.714208 0.429297 ] [ 0.94343 0.136218 0.187247 ] [ 0.55657 0.636218 0.312753 ] [ 0.009283 0.342784 0.70791 ] [ 0.653073 0.828587 0.614504 ] [ 0.346927 0.171413 0.385496 ] [ 0.479995 0.214208 0.070703 ] [ 0.329171 0.049974 0.10308 ] [ 0.520005 0.785792 0.929297 ] [ 0.250184 0.370733 0.597699 ] [ 0.16384 0.094689 0.814178 ] [ 0.749816 0.629267 0.402301 ] [ 0.718249 0.537411 0.698646 ] [ 0.153073 0.671413 0.114504 ] [ 0.541215 0.111635 0.420299 ] [ 0.750184 0.129267 0.097699 ] [ 0.458785 0.888365 0.579701 ] [ 0.07204 0.198347 0.897791 ] [ 0.44343 0.363782 0.687247 ] [ 0.42796 0.698347 0.602209 ] [ 0.33616 0.594689 0.685822 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.245046 0.565616 0.8652 ] [ 0.035555 0.170696 0.37362 ] [ 0.254954 0.065616 0.6348 ] [ 0.717716 0.603743 0.877444 ] [ 0.782284 0.103743 0.622556 ] [ 0.964445 0.829304 0.62638 ] [ 0.754954 0.434384 0.1348 ] [ 0.745046 0.934384 0.3652 ] [ 0.464445 0.670696 0.12638 ] [ 0.282284 0.396257 0.122556 ] [ 0.217716 0.896257 0.377444 ] [ 0.535555 0.329304 0.87362 ] [ 0.517038 0.826336 0.631985 ] [ 0.608844 0.61786 0.400161 ] [ 0.116778 0.114988 0.90058 ] [ 0.984835 0.64081 0.386229 ] [ 0.982962 0.326336 0.868015 ] [ 0.017038 0.673664 0.131985 ] [ 0.719042 0.504154 0.610063 ] [ 0.891156 0.11786 0.099839 ] [ 0.515165 0.14081 0.113771 ] [ 0.616778 0.385012 0.40058 ] [ 0.280958 0.495846 0.389937 ] [ 0.219042 0.995846 0.110063 ] [ 0.383222 0.614988 0.59942 ] [ 0.883222 0.885012 0.09942 ] [ 0.780958 0.004154 0.889937 ] [ 0.484835 0.85919 0.886229 ] [ 0.108844 0.88214 0.900161 ] [ 0.391156 0.38214 0.599839 ] [ 0.482962 0.173664 0.368015 ] [ 0.015165 0.35919 0.613771 ] ] } "species" { "source-value" [ "Al" "Al" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Ru" "Ru" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.1026908704 "source-unit" "angstrom" } "b" { "source-value" 11.56478149 "source-unit" "angstrom" } "c" { "source-value" 10.4769122087 "source-unit" "angstrom" } "beta" { "source-value" 92.3298847015 "source-unit" "degree" } }