{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.514132 0.893135 0.05341 ] [ 0.514132 0.106865 0.55341 ] [ 0.014132 0.393135 0.05341 ] [ 0.014132 0.606865 0.55341 ] [ 0.700129 0.96512 0.433736 ] [ 0.700129 0.03488 0.933736 ] [ 0.288773 0.287142 0.600139 ] [ 0.788773 0.212858 0.100139 ] [ 0.200129 0.46512 0.433736 ] [ 0.200129 0.53488 0.933736 ] [ 0.788773 0.787142 0.600139 ] [ 0.288773 0.712858 0.100139 ] [ 0.122828 0.87839 0.500203 ] [ 0.122828 0.12161 0.000203 ] [ 0.593965 0.081092 0.200426 ] [ 0.593965 0.918908 0.700426 ] [ 0.413386 0.16665 0.830414 ] [ 0.913386 0.33335 0.330414 ] [ 0.622828 0.37839 0.500203 ] [ 0.622828 0.62161 0.000203 ] [ 0.093965 0.581092 0.200426 ] [ 0.093965 0.418908 0.700426 ] [ 0.913386 0.66665 0.830414 ] [ 0.413386 0.83335 0.330414 ] [ 0.091418 0.02927 0.446211 ] [ 0.091418 0.97073 0.946211 ] [ 0.04726 0.104532 0.376446 ] [ 0.04726 0.895468 0.876446 ] [ 0.973184 0.158747 0.689107 ] [ 0.473184 0.341253 0.189107 ] [ 0.877438 0.197112 0.539981 ] [ 0.379545 0.297655 0.042806 ] [ 0.345274 0.189184 0.274454 ] [ 0.845274 0.310816 0.774454 ] [ 0.451314 0.243191 0.402971 ] [ 0.951314 0.256809 0.902971 ] [ 0.591418 0.52927 0.446211 ] [ 0.591418 0.47073 0.946211 ] [ 0.54726 0.604532 0.376446 ] [ 0.54726 0.395468 0.876446 ] [ 0.473184 0.658747 0.689107 ] [ 0.973184 0.841253 0.189107 ] [ 0.377438 0.697112 0.539981 ] [ 0.879545 0.797655 0.042806 ] [ 0.845274 0.689184 0.274454 ] [ 0.345274 0.810816 0.774454 ] [ 0.951314 0.743191 0.402971 ] [ 0.451314 0.756809 0.902971 ] [ 0.975372 0.948714 0.466756 ] [ 0.975372 0.051286 0.966756 ] [ 0.497104 0.311345 0.533686 ] [ 0.997104 0.188655 0.033686 ] [ 0.626005 0.048099 0.358403 ] [ 0.626005 0.951901 0.858403 ] [ 0.348435 0.202965 0.673257 ] [ 0.848435 0.297035 0.173257 ] [ 0.554465 0.899882 0.314852 ] [ 0.554465 0.100118 0.814852 ] [ 0.264395 0.354081 0.716281 ] [ 0.764395 0.145919 0.216281 ] [ 0.630479 0.020563 0.091588 ] [ 0.630479 0.979437 0.591588 ] [ 0.538307 0.21808 0.961021 ] [ 0.038307 0.28192 0.461021 ] [ 0.342584 0.10748 0.134008 ] [ 0.342584 0.89252 0.634008 ] [ 0.187932 0.139243 0.854944 ] [ 0.687932 0.360757 0.354944 ] [ 0.157554 0.075625 0.443133 ] [ 0.157554 0.924375 0.943133 ] [ 0.838524 0.169159 0.611073 ] [ 0.338524 0.330841 0.111073 ] [ 0.423967 0.193589 0.376963 ] [ 0.923967 0.306411 0.876963 ] [ 0.475372 0.448714 0.466756 ] [ 0.475372 0.551286 0.966756 ] [ 0.997104 0.811345 0.533686 ] [ 0.497104 0.688655 0.033686 ] [ 0.126005 0.548099 0.358403 ] [ 0.126005 0.451901 0.858403 ] [ 0.848435 0.702965 0.673257 ] [ 0.348435 0.797035 0.173257 ] [ 0.054465 0.399882 0.314852 ] [ 0.054465 0.600118 0.814852 ] [ 0.764395 0.854081 0.716281 ] [ 0.264395 0.645919 0.216281 ] [ 0.130479 0.520563 0.091588 ] [ 0.130479 0.479437 0.591588 ] [ 0.038307 0.71808 0.961021 ] [ 0.538307 0.78192 0.461021 ] [ 0.842584 0.60748 0.134008 ] [ 0.842584 0.39252 0.634008 ] [ 0.687932 0.639243 0.854944 ] [ 0.187932 0.860757 0.354944 ] [ 0.657554 0.575625 0.443133 ] [ 0.657554 0.424375 0.943133 ] [ 0.338524 0.669159 0.611073 ] [ 0.838524 0.830841 0.111073 ] [ 0.923967 0.693589 0.376963 ] [ 0.423967 0.806411 0.876963 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 6.59572134 "source-unit" "angstrom" } "b" { "source-value" 19.17010625 "source-unit" "angstrom" } "c" { "source-value" 9.87274107 "source-unit" "angstrom" } "beta" { "source-value" 108.98286133 "source-unit" "degree" } }