{ "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" [ [ 0.271739 0.112666 0.580081 ] [ 0.771739 0.387334 0.080081 ] [ 0.728261 0.887334 0.419919 ] [ 0.228261 0.612666 0.919919 ] [ 0.670202 0.148052 0.336087 ] [ 0.170202 0.351948 0.836087 ] [ 0.329798 0.851948 0.663913 ] [ 0.829798 0.648052 0.163913 ] [ 0.030113 0.949535 0.104973 ] [ 0.530113 0.550465 0.604973 ] [ 0.411632 0.41594 0.554015 ] [ 0.588368 0.58406 0.445985 ] [ 0.088368 0.91594 0.945985 ] [ 0.469887 0.449535 0.395027 ] [ 0.969887 0.050465 0.895027 ] [ 0.911632 0.08406 0.054015 ] [ 0.426738 0.38733 0.267004 ] [ 0.926738 0.11267 0.767004 ] [ 0.695826 0.683558 0.377376 ] [ 0.304174 0.316442 0.622624 ] [ 0.073262 0.88733 0.232996 ] [ 0.573262 0.61267 0.732996 ] [ 0.197148 0.402284 0.933696 ] [ 0.802852 0.597716 0.066304 ] [ 0.697148 0.097716 0.433696 ] [ 0.302852 0.902284 0.566304 ] [ 0.195826 0.816442 0.877376 ] [ 0.804174 0.183558 0.122624 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "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" 3.39311438151 "source-unit" "angstrom" } "b" { "source-value" 10.19612155 "source-unit" "angstrom" } "c" { "source-value" 8.72144809644 "source-unit" "angstrom" } "beta" { "source-value" 99.9637404964 "source-unit" "degree" } }