{ "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" [ [ 0.946075 0.081693 0.781804 ] [ 0.588055 0.570857 0.492471 ] [ 0.088055 0.929143 0.992471 ] [ 0.411945 0.429143 0.507529 ] [ 0.911945 0.070857 0.007529 ] [ 0.446075 0.418307 0.281804 ] [ 0.053925 0.918307 0.218196 ] [ 0.553925 0.581693 0.718196 ] [ 0.750148 0.843708 0.06544 ] [ 0.19954 0.390327 0.059705 ] [ 0.80046 0.609673 0.940295 ] [ 0.852597 0.490022 0.559061 ] [ 0.147403 0.509978 0.440939 ] [ 0.421048 0.240897 0.48935 ] [ 0.287265 0.081696 0.228334 ] [ 0.011656 0.18852 0.59599 ] [ 0.249852 0.156292 0.93456 ] [ 0.101787 0.212708 0.078083 ] [ 0.179895 0.261523 0.662547 ] [ 0.683499 0.755336 0.141298 ] [ 0.436321 0.274004 0.619867 ] [ 0.647403 0.990022 0.940939 ] [ 0.787061 0.482699 0.309937 ] [ 0.250148 0.656292 0.56544 ] [ 0.290903 0.009794 0.499945 ] [ 0.679895 0.238477 0.162547 ] [ 0.653581 0.087112 0.034675 ] [ 0.287061 0.017301 0.809937 ] [ 0.563679 0.725996 0.380133 ] [ 0.311561 0.52756 0.828953 ] [ 0.712735 0.918304 0.771666 ] [ 0.848158 0.844575 0.598678 ] [ 0.846419 0.587112 0.465325 ] [ 0.320105 0.761523 0.837453 ] [ 0.875966 0.07 0.540949 ] [ 0.109264 0.59464 0.134161 ] [ 0.863773 0.73346 0.11988 ] [ 0.183499 0.744664 0.641298 ] [ 0.709097 0.990206 0.500055 ] [ 0.335371 0.330497 0.271988 ] [ 0.451897 0.65023 0.23651 ] [ 0.30046 0.890327 0.440295 ] [ 0.624034 0.57 0.959051 ] [ 0.638808 0.120615 0.904268 ] [ 0.816501 0.255336 0.358702 ] [ 0.392906 0.976175 0.302226 ] [ 0.063679 0.774004 0.880133 ] [ 0.390736 0.09464 0.365839 ] [ 0.048103 0.15023 0.26349 ] [ 0.188439 0.02756 0.671047 ] [ 0.835371 0.169503 0.771988 ] [ 0.363773 0.76654 0.61988 ] [ 0.151842 0.155425 0.401322 ] [ 0.209097 0.509794 0.000055 ] [ 0.664629 0.669503 0.728012 ] [ 0.749852 0.343708 0.43456 ] [ 0.921048 0.259103 0.98935 ] [ 0.34418 0.111886 0.735894 ] [ 0.527232 0.587215 0.146446 ] [ 0.69954 0.109673 0.559705 ] [ 0.153581 0.412888 0.534675 ] [ 0.212735 0.581696 0.271666 ] [ 0.65582 0.888114 0.264106 ] [ 0.651842 0.344575 0.901322 ] [ 0.548103 0.34977 0.76349 ] [ 0.002049 0.285493 0.685909 ] [ 0.375966 0.43 0.040949 ] [ 0.346419 0.912888 0.965325 ] [ 0.787265 0.418304 0.728334 ] [ 0.502049 0.214507 0.185909 ] [ 0.398213 0.712708 0.421917 ] [ 0.936321 0.225996 0.119867 ] [ 0.997951 0.714507 0.314091 ] [ 0.688439 0.47244 0.171047 ] [ 0.027232 0.912785 0.646446 ] [ 0.712939 0.982699 0.190063 ] [ 0.164629 0.830497 0.228012 ] [ 0.488344 0.68852 0.90401 ] [ 0.078952 0.740897 0.01065 ] [ 0.578952 0.759103 0.51065 ] [ 0.136227 0.26654 0.88012 ] [ 0.607094 0.023825 0.697774 ] [ 0.352597 0.009978 0.059061 ] [ 0.15582 0.611886 0.764106 ] [ 0.972768 0.087215 0.353554 ] [ 0.951897 0.84977 0.73651 ] [ 0.511656 0.31148 0.09599 ] [ 0.609264 0.90536 0.634161 ] [ 0.861192 0.620615 0.595732 ] [ 0.107094 0.476175 0.197774 ] [ 0.988344 0.81148 0.40401 ] [ 0.790903 0.490206 0.999945 ] [ 0.316501 0.244664 0.858702 ] [ 0.601787 0.287292 0.578083 ] [ 0.890736 0.40536 0.865839 ] [ 0.898213 0.787292 0.921917 ] [ 0.84418 0.388114 0.235894 ] [ 0.892906 0.523825 0.802226 ] [ 0.472768 0.412785 0.853554 ] [ 0.212939 0.517301 0.690063 ] [ 0.138808 0.379385 0.404268 ] [ 0.348158 0.655425 0.098678 ] [ 0.811561 0.97244 0.328953 ] [ 0.497951 0.785493 0.814091 ] [ 0.820105 0.738477 0.337453 ] [ 0.124034 0.93 0.459051 ] [ 0.361192 0.879385 0.095732 ] [ 0.636227 0.23346 0.38012 ] [ 0.580169 0.394189 0.837045 ] [ 0.224368 0.956189 0.437823 ] [ 0.680962 0.958047 0.695244 ] [ 0.07616 0.224739 0.671883 ] [ 0.819038 0.458047 0.804756 ] [ 0.57616 0.275261 0.171883 ] [ 0.193096 0.43395 0.468503 ] [ 0.693096 0.06605 0.968503 ] [ 0.327784 0.509827 0.170326 ] [ 0.025554 0.795844 0.946681 ] [ 0.724368 0.543811 0.937823 ] [ 0.627155 0.352482 0.263744 ] [ 0.080169 0.105811 0.337045 ] [ 0.372845 0.647518 0.736256 ] [ 0.127155 0.147518 0.763744 ] [ 0.319038 0.041953 0.304756 ] [ 0.180962 0.541953 0.195244 ] [ 0.919831 0.894189 0.662955 ] [ 0.672216 0.490173 0.829674 ] [ 0.242523 0.07144 0.744042 ] [ 0.742523 0.42856 0.244042 ] [ 0.775632 0.043811 0.562177 ] [ 0.257477 0.57144 0.755958 ] [ 0.788162 0.792847 0.134572 ] [ 0.92384 0.775261 0.328117 ] [ 0.806904 0.56605 0.531497 ] [ 0.172216 0.009827 0.329674 ] [ 0.872845 0.852482 0.236256 ] [ 0.525554 0.704156 0.446681 ] [ 0.974446 0.204156 0.053319 ] [ 0.474446 0.295844 0.553319 ] [ 0.275632 0.456189 0.062177 ] [ 0.711838 0.292847 0.365428 ] [ 0.419831 0.605811 0.162955 ] [ 0.306904 0.93395 0.031497 ] [ 0.757477 0.92856 0.255958 ] [ 0.42384 0.724739 0.828117 ] [ 0.827784 0.990173 0.670326 ] [ 0.211838 0.207153 0.865428 ] [ 0.288162 0.707153 0.634572 ] [ 0.015305 0.972001 0.092235 ] [ 0.484695 0.472001 0.407765 ] [ 0.515305 0.527999 0.592235 ] [ 0.984695 0.027999 0.907765 ] ] } "species" { "source-value" [ "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" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.08485180089 "source-unit" "angstrom" } "b" { "source-value" 13.12877799 "source-unit" "angstrom" } "c" { "source-value" 13.4410108015 "source-unit" "angstrom" } "beta" { "source-value" 109.753753934 "source-unit" "degree" } }