{ "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" [ [ 0.127158 0.637196 0.808413 ] [ 0.372842 0.137196 0.191587 ] [ 0.872842 0.362804 0.191587 ] [ 0.627158 0.862804 0.808413 ] [ 0.383894 0.39307 0.894459 ] [ 0.116106 0.89307 0.105541 ] [ 0.883894 0.10693 0.894459 ] [ 0.616106 0.60693 0.105541 ] [ 0.72578 0.435475 0.710341 ] [ 0.226401 0.175068 0.739688 ] [ 0.773599 0.824932 0.260312 ] [ 0.726401 0.324932 0.739688 ] [ 0.273599 0.675068 0.260312 ] [ 0.22578 0.064525 0.710341 ] [ 0.27422 0.564525 0.289659 ] [ 0.77422 0.935475 0.289659 ] [ 0.760164 0.070014 0.520319 ] [ 0.748013 0.176212 0.543124 ] [ 0.739836 0.570014 0.479681 ] [ 0.248013 0.323788 0.543124 ] [ 0.751987 0.676212 0.456876 ] [ 0.239836 0.929986 0.479681 ] [ 0.251987 0.823788 0.456876 ] [ 0.260164 0.429986 0.520319 ] [ 0.469096 0.30474 0.030177 ] [ 0.650455 0.089786 0.943484 ] [ 0.814681 0.727279 0.573682 ] [ 0.849545 0.589786 0.056516 ] [ 0.200028 0.465564 0.381713 ] [ 0.185319 0.272721 0.426318 ] [ 0.820549 0.884176 0.218202 ] [ 0.349545 0.910214 0.056516 ] [ 0.685319 0.227279 0.426318 ] [ 0.150455 0.410214 0.943484 ] [ 0.167032 0.972554 0.344999 ] [ 0.690858 0.704474 0.302337 ] [ 0.809142 0.204474 0.697663 ] [ 0.030904 0.80474 0.969823 ] [ 0.299972 0.965564 0.618287 ] [ 0.832968 0.027446 0.655001 ] [ 0.700028 0.034436 0.381713 ] [ 0.667032 0.527446 0.344999 ] [ 0.179451 0.115824 0.781798 ] [ 0.190858 0.795526 0.302337 ] [ 0 0 0 ] [ 0.320549 0.615824 0.218202 ] [ 0.314681 0.772721 0.573682 ] [ 0.332968 0.472554 0.655001 ] [ 0.799972 0.534436 0.618287 ] [ 0.969096 0.19526 0.030177 ] [ 0.309142 0.295526 0.697663 ] [ 0.679451 0.384176 0.781798 ] [ 0.530904 0.69526 0.969823 ] [ 0.5 0.5 0 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Mo" "Mo" "Mo" "Mo" "H" "H" "H" "H" "H" "H" "H" "H" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.0302300488 "source-unit" "angstrom" } "b" { "source-value" 14.53349074 "source-unit" "angstrom" } "c" { "source-value" 7.80941348073 "source-unit" "angstrom" } "beta" { "source-value" 94.477686371 "source-unit" "degree" } }