{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.301 0.187549 0.149742 ] [ 0.699 0.187549 0.350258 ] [ 0.301 0.812451 0.649742 ] [ 0 0.063061 0.25 ] [ 0 0.936939 0.75 ] [ 0 0.563873 0.25 ] [ 0 0.436127 0.75 ] [ 0.699 0.812451 0.850258 ] [ 0.801 0.687549 0.149742 ] [ 0.199 0.687549 0.350258 ] [ 0.801 0.312451 0.649742 ] [ 0.5 0.563061 0.25 ] [ 0.5 0.436939 0.75 ] [ 0.5 0.063873 0.25 ] [ 0.5 0.936127 0.75 ] [ 0.199 0.312451 0.850258 ] [ 0.815879 0.190629 0.177551 ] [ 0.892253 0.956344 0.935763 ] [ 0.107747 0.956344 0.564237 ] [ 0 0.185251 0.75 ] [ 0.119547 0.815425 0.050828 ] [ 0.107747 0.043656 0.064237 ] [ 0.897152 0.313815 0.448829 ] [ 0.409553 0.925242 0.950401 ] [ 0 0.68759 0.75 ] [ 0.186893 0.069645 0.848881 ] [ 0.880453 0.184575 0.949172 ] [ 0.184121 0.190629 0.322449 ] [ 0.304731 0.053939 0.620248 ] [ 0.409553 0.074758 0.450401 ] [ 0.590447 0.074758 0.049599 ] [ 0.186893 0.930355 0.348881 ] [ 0.815879 0.809371 0.677551 ] [ 0.184121 0.809371 0.822449 ] [ 0.304731 0.946061 0.120248 ] [ 0 0.814749 0.25 ] [ 0.119547 0.184575 0.550828 ] [ 0.590447 0.925242 0.549599 ] [ 0.813107 0.069645 0.651119 ] [ 0.813107 0.930355 0.151119 ] [ 0.695269 0.053939 0.879752 ] [ 0.102848 0.686185 0.551171 ] [ 0.892253 0.043656 0.435763 ] [ 0.102848 0.313815 0.051171 ] [ 0.695269 0.946061 0.379752 ] [ 0 0.31241 0.25 ] [ 0.897152 0.686185 0.948829 ] [ 0.880453 0.815425 0.449172 ] [ 0.315879 0.690629 0.177551 ] [ 0.392253 0.456344 0.935763 ] [ 0.607747 0.456344 0.564237 ] [ 0.5 0.685251 0.75 ] [ 0.619547 0.315425 0.050828 ] [ 0.607747 0.543656 0.064237 ] [ 0.397152 0.813815 0.448829 ] [ 0.909553 0.425242 0.950401 ] [ 0.5 0.18759 0.75 ] [ 0.686893 0.569645 0.848881 ] [ 0.380453 0.684575 0.949172 ] [ 0.684121 0.690629 0.322449 ] [ 0.804731 0.553939 0.620248 ] [ 0.909553 0.574758 0.450401 ] [ 0.090447 0.574758 0.049599 ] [ 0.686893 0.430355 0.348881 ] [ 0.315879 0.309371 0.677551 ] [ 0.684121 0.309371 0.822449 ] [ 0.804731 0.446061 0.120248 ] [ 0.5 0.314749 0.25 ] [ 0.619547 0.684575 0.550828 ] [ 0.090447 0.425242 0.549599 ] [ 0.313107 0.569645 0.651119 ] [ 0.313107 0.430355 0.151119 ] [ 0.195269 0.553939 0.879752 ] [ 0.602848 0.186185 0.551171 ] [ 0.392253 0.543656 0.435763 ] [ 0.602848 0.813815 0.051171 ] [ 0.195269 0.446061 0.379752 ] [ 0.5 0.81241 0.25 ] [ 0.397152 0.186185 0.948829 ] [ 0.380453 0.315425 0.449172 ] [ 0.024924 0.29274 0.477674 ] [ 0.273364 0.1739 0.920219 ] [ 0.228017 0.834689 0.020123 ] [ 0.273364 0.8261 0.420219 ] [ 0.96986 0.075447 0.021407 ] [ 0.928908 0.579198 0.637033 ] [ 0.726636 0.1739 0.579781 ] [ 0.071092 0.579198 0.862967 ] [ 0.045362 0.560945 0.492196 ] [ 0.626064 0.953396 0.737091 ] [ 0.069499 0.710121 0.368675 ] [ 0.954638 0.560945 0.007804 ] [ 0.704126 0.02177 0.058661 ] [ 0.626064 0.046604 0.237091 ] [ 0.140908 0.819027 0.621965 ] [ 0.859092 0.180973 0.378035 ] [ 0.771983 0.834689 0.479877 ] [ 0.928908 0.420802 0.137033 ] [ 0.070859 0.077447 0.871921 ] [ 0.198085 0.066849 0.672105 ] [ 0.295874 0.02177 0.441339 ] [ 0.373936 0.953396 0.762909 ] [ 0.922104 0.201099 0.150883 ] [ 0.189607 0.694342 0.143044 ] [ 0.930501 0.710121 0.131325 ] [ 0.859092 0.819027 0.878035 ] [ 0.102952 0.823408 0.213939 ] [ 0.704126 0.97823 0.558661 ] [ 0.726636 0.8261 0.079781 ] [ 0.131499 0.674908 0.745791 ] [ 0.922104 0.798901 0.650883 ] [ 0.077896 0.201099 0.349117 ] [ 0.930501 0.289879 0.631325 ] [ 0.868501 0.674908 0.754209 ] [ 0.867493 0.056753 0.240811 ] [ 0.069499 0.289879 0.868675 ] [ 0.781007 0.944824 0.956434 ] [ 0.198085 0.933151 0.172105 ] [ 0.867493 0.943247 0.740811 ] [ 0.771983 0.165311 0.979877 ] [ 0.140908 0.180973 0.121965 ] [ 0.03014 0.075447 0.478593 ] [ 0.070859 0.922553 0.371921 ] [ 0.801915 0.933151 0.327895 ] [ 0.954638 0.439055 0.507804 ] [ 0.810393 0.694342 0.356956 ] [ 0.131499 0.325092 0.245791 ] [ 0.228017 0.165311 0.520123 ] [ 0.96986 0.924553 0.521407 ] [ 0.295874 0.97823 0.941339 ] [ 0.929141 0.077447 0.628079 ] [ 0.897048 0.176592 0.786061 ] [ 0.102952 0.176592 0.713939 ] [ 0.975076 0.70726 0.522326 ] [ 0.189607 0.305658 0.643044 ] [ 0.024924 0.70726 0.977674 ] [ 0.897048 0.823408 0.286061 ] [ 0.810393 0.305658 0.856956 ] [ 0.781007 0.055176 0.456434 ] [ 0.071092 0.420802 0.362967 ] [ 0.801915 0.066849 0.827895 ] [ 0.132507 0.943247 0.759189 ] [ 0.929141 0.922553 0.128079 ] [ 0.218993 0.055176 0.043566 ] [ 0.03014 0.924553 0.978593 ] [ 0.868501 0.325092 0.254209 ] [ 0.077896 0.798901 0.849117 ] [ 0.045362 0.439055 0.992196 ] [ 0.218993 0.944824 0.543566 ] [ 0.975076 0.29274 0.022326 ] [ 0.132507 0.056753 0.259189 ] [ 0.373936 0.046604 0.262909 ] [ 0.524924 0.79274 0.477674 ] [ 0.773364 0.6739 0.920219 ] [ 0.728017 0.334689 0.020123 ] [ 0.773364 0.3261 0.420219 ] [ 0.46986 0.575447 0.021407 ] [ 0.428908 0.079198 0.637033 ] [ 0.226636 0.6739 0.579781 ] [ 0.571092 0.079198 0.862967 ] [ 0.545362 0.060945 0.492196 ] [ 0.126064 0.453396 0.737091 ] [ 0.569499 0.210121 0.368675 ] [ 0.454638 0.060945 0.007804 ] [ 0.204126 0.52177 0.058661 ] [ 0.126064 0.546604 0.237091 ] [ 0.640908 0.319027 0.621965 ] [ 0.359092 0.680973 0.378035 ] [ 0.271983 0.334689 0.479877 ] [ 0.428908 0.920802 0.137033 ] [ 0.570859 0.577447 0.871921 ] [ 0.698085 0.566849 0.672105 ] [ 0.795874 0.52177 0.441339 ] [ 0.873936 0.453396 0.762909 ] [ 0.422104 0.701099 0.150883 ] [ 0.689607 0.194342 0.143044 ] [ 0.430501 0.210121 0.131325 ] [ 0.359092 0.319027 0.878035 ] [ 0.602952 0.323408 0.213939 ] [ 0.204126 0.47823 0.558661 ] [ 0.226636 0.3261 0.079781 ] [ 0.631499 0.174908 0.745791 ] [ 0.422104 0.298901 0.650883 ] [ 0.577896 0.701099 0.349117 ] [ 0.430501 0.789879 0.631325 ] [ 0.368501 0.174908 0.754209 ] [ 0.367493 0.556753 0.240811 ] [ 0.569499 0.789879 0.868675 ] [ 0.281007 0.444824 0.956434 ] [ 0.698085 0.433151 0.172105 ] [ 0.367493 0.443247 0.740811 ] [ 0.271983 0.665311 0.979877 ] [ 0.640908 0.680973 0.121965 ] [ 0.53014 0.575447 0.478593 ] [ 0.570859 0.422553 0.371921 ] [ 0.301915 0.433151 0.327895 ] [ 0.454638 0.939055 0.507804 ] [ 0.310393 0.194342 0.356956 ] [ 0.631499 0.825092 0.245791 ] [ 0.728017 0.665311 0.520123 ] [ 0.46986 0.424553 0.521407 ] [ 0.795874 0.47823 0.941339 ] [ 0.429141 0.577447 0.628079 ] [ 0.397048 0.676592 0.786061 ] [ 0.602952 0.676592 0.713939 ] [ 0.475076 0.20726 0.522326 ] [ 0.689607 0.805658 0.643044 ] [ 0.524924 0.20726 0.977674 ] [ 0.397048 0.323408 0.286061 ] [ 0.310393 0.805658 0.856956 ] [ 0.281007 0.555176 0.456434 ] [ 0.571092 0.920802 0.362967 ] [ 0.301915 0.566849 0.827895 ] [ 0.632507 0.443247 0.759189 ] [ 0.429141 0.422553 0.128079 ] [ 0.718993 0.555176 0.043566 ] [ 0.53014 0.424553 0.978593 ] [ 0.368501 0.825092 0.254209 ] [ 0.577896 0.298901 0.849117 ] [ 0.545362 0.939055 0.992196 ] [ 0.718993 0.444824 0.543566 ] [ 0.475076 0.79274 0.022326 ] [ 0.632507 0.556753 0.259189 ] [ 0.873936 0.546604 0.262909 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "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" "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" "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" "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" "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" 17.6963278 "source-unit" "angstrom" } "b" { "source-value" 14.6350764298 "source-unit" "angstrom" } "c" { "source-value" 12.0385175897 "source-unit" "angstrom" } "beta" { "source-value" 119.245127093 "source-unit" "degree" } }