{ "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" [ [ 0.869728 0.590926 0.151343 ] [ 0.869728 0.909074 0.651343 ] [ 0.130272 0.409074 0.848657 ] [ 0.130272 0.090926 0.348657 ] [ 0.699132 0.81735 0.380984 ] [ 0.699132 0.68265 0.880984 ] [ 0.300868 0.18265 0.619016 ] [ 0.300868 0.31735 0.119016 ] [ 0.030541 0.7995 0.276874 ] [ 0.030541 0.7005 0.776874 ] [ 0.969459 0.2005 0.723126 ] [ 0.969459 0.2995 0.223126 ] [ 0.144438 0.679228 0.307708 ] [ 0.144438 0.820772 0.807708 ] [ 0.855562 0.320772 0.692292 ] [ 0.855562 0.179228 0.192292 ] [ 0.497767 0.380981 0.358339 ] [ 0.497767 0.119019 0.858339 ] [ 0.502233 0.619019 0.641661 ] [ 0.502233 0.880981 0.141661 ] [ 0.792326 0.304679 0.478137 ] [ 0.792326 0.195321 0.978137 ] [ 0.207674 0.695321 0.521863 ] [ 0.207674 0.804679 0.021863 ] [ 0.74624 0.372169 0.400034 ] [ 0.74624 0.127831 0.900034 ] [ 0.25376 0.627831 0.599966 ] [ 0.25376 0.872169 0.099966 ] [ 0.441744 0.494632 0.279231 ] [ 0.441744 0.005368 0.779231 ] [ 0.558256 0.505368 0.720769 ] [ 0.558256 0.994632 0.220769 ] [ 0.689785 0.146029 0.486375 ] [ 0.689785 0.353971 0.986375 ] [ 0.310215 0.853971 0.513625 ] [ 0.310215 0.646029 0.013625 ] [ 0.60758 0.46427 0.231914 ] [ 0.60758 0.03573 0.731914 ] [ 0.39242 0.53573 0.768086 ] [ 0.39242 0.96427 0.268086 ] [ 0.465348 0.611968 0.315704 ] [ 0.465348 0.888032 0.815704 ] [ 0.534652 0.388032 0.684296 ] [ 0.534652 0.111968 0.184296 ] [ 0.210535 0.4652 0.244003 ] [ 0.210535 0.0348 0.744003 ] [ 0.789465 0.5348 0.755997 ] [ 0.789465 0.9652 0.255997 ] [ 0.445675 0.157608 0.477795 ] [ 0.445675 0.342392 0.977795 ] [ 0.554325 0.842392 0.522205 ] [ 0.554325 0.657608 0.022205 ] [ 0.768038 0.079873 0.425824 ] [ 0.768038 0.420127 0.925824 ] [ 0.231962 0.920127 0.574176 ] [ 0.231962 0.579873 0.074176 ] [ 0.799618 0.115683 0.563287 ] [ 0.799618 0.384317 0.063287 ] [ 0.200382 0.884317 0.436713 ] [ 0.200382 0.615683 0.936713 ] [ 0.998303 0.717336 0.290804 ] [ 0.998303 0.782664 0.790804 ] [ 0.001697 0.282664 0.709196 ] [ 0.001697 0.217336 0.209196 ] [ 0.43767 0.270704 0.326241 ] [ 0.43767 0.229296 0.826241 ] [ 0.56233 0.729296 0.673759 ] [ 0.56233 0.770704 0.173759 ] [ 0.360874 0.406245 0.408961 ] [ 0.360874 0.093755 0.908961 ] [ 0.639126 0.593755 0.591039 ] [ 0.639126 0.906245 0.091039 ] [ 0.868886 0.315807 0.352653 ] [ 0.868886 0.184193 0.852653 ] [ 0.131114 0.684193 0.647347 ] [ 0.131114 0.815807 0.147347 ] [ 0.829585 0.485946 0.413247 ] [ 0.829585 0.014054 0.913247 ] [ 0.170415 0.514054 0.586753 ] [ 0.170415 0.985946 0.086753 ] [ 0.023671 0.30058 0.497986 ] [ 0.023671 0.19942 0.997986 ] [ 0.976329 0.69942 0.502014 ] [ 0.976329 0.80058 0.002014 ] [ 0.712295 0.37265 0.530667 ] [ 0.712295 0.12735 0.030667 ] [ 0.287705 0.62735 0.469333 ] [ 0.287705 0.87265 0.969333 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "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" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.05300037 "source-unit" "angstrom" } "b" { "source-value" 11.1345906 "source-unit" "angstrom" } "c" { "source-value" 17.94625873 "source-unit" "angstrom" } "beta" { "source-value" 100.0730777 "source-unit" "degree" } }