{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.661751 0.834148 0.75 ] [ 0.161751 0.665852 0.75 ] [ 0.838249 0.334148 0.25 ] [ 0.338249 0.165852 0.25 ] [ 0.61308 0.63119 0.75 ] [ 0.11308 0.86881 0.75 ] [ 0.88692 0.13119 0.25 ] [ 0.38692 0.36881 0.25 ] [ 0.496279 0.472434 0.625 ] [ 0.996279 0.027566 0.875 ] [ 0.003721 0.972434 0.375 ] [ 0.503721 0.527566 0.125 ] [ 0.503721 0.527566 0.375 ] [ 0.003721 0.972434 0.125 ] [ 0.996279 0.027566 0.625 ] [ 0.496279 0.472434 0.875 ] [ 0.842441 0.494911 0.611655 ] [ 0.342441 0.005089 0.888345 ] [ 0.657559 0.994911 0.388345 ] [ 0.157559 0.505089 0.111655 ] [ 0.157559 0.505089 0.388345 ] [ 0.657559 0.994911 0.111655 ] [ 0.342441 0.005089 0.611655 ] [ 0.842441 0.494911 0.888345 ] [ 0.877105 0.659589 0.834353 ] [ 0.377105 0.840411 0.665647 ] [ 0.622895 0.159589 0.165647 ] [ 0.122895 0.340411 0.334353 ] [ 0.122895 0.340411 0.165647 ] [ 0.622895 0.159589 0.334353 ] [ 0.377105 0.840411 0.834353 ] [ 0.877105 0.659589 0.665647 ] [ 0.370439 0.934319 0.027803 ] [ 0.870439 0.565681 0.472197 ] [ 0.129561 0.434319 0.972197 ] [ 0.629561 0.065681 0.527803 ] [ 0.629561 0.065681 0.972197 ] [ 0.129561 0.434319 0.527803 ] [ 0.870439 0.565681 0.027803 ] [ 0.370439 0.934319 0.472197 ] [ 0.630432 0.263484 0.887301 ] [ 0.130432 0.236516 0.612699 ] [ 0.869568 0.763484 0.112699 ] [ 0.369568 0.736516 0.387301 ] [ 0.369568 0.736516 0.112699 ] [ 0.869568 0.763484 0.387301 ] [ 0.130432 0.236516 0.887301 ] [ 0.630432 0.263484 0.612699 ] [ 0.36686 0.567358 0.004854 ] [ 0.86686 0.932642 0.495146 ] [ 0.13314 0.067358 0.995146 ] [ 0.63314 0.432642 0.504854 ] [ 0.63314 0.432642 0.995146 ] [ 0.13314 0.067358 0.504854 ] [ 0.86686 0.932642 0.004854 ] [ 0.36686 0.567358 0.495146 ] [ 0.371822 0.638839 0.854937 ] [ 0.871822 0.861161 0.645063 ] [ 0.128178 0.138839 0.145063 ] [ 0.628178 0.361161 0.354937 ] [ 0.628178 0.361161 0.145063 ] [ 0.128178 0.138839 0.354937 ] [ 0.871822 0.861161 0.854937 ] [ 0.371822 0.638839 0.645063 ] [ 0.870491 0.743668 0.96843 ] [ 0.370491 0.756332 0.53157 ] [ 0.629509 0.243668 0.03157 ] [ 0.129509 0.256332 0.46843 ] [ 0.129509 0.256332 0.03157 ] [ 0.629509 0.243668 0.46843 ] [ 0.370491 0.756332 0.96843 ] [ 0.870491 0.743668 0.53157 ] [ 0.137915 0.477849 0.671364 ] [ 0.637915 0.022151 0.828636 ] [ 0.362085 0.977849 0.328636 ] [ 0.862085 0.522151 0.171364 ] [ 0.862085 0.522151 0.328636 ] [ 0.362085 0.977849 0.171364 ] [ 0.637915 0.022151 0.671364 ] [ 0.137915 0.477849 0.828636 ] [ 0.862649 0.162568 0.688907 ] [ 0.362649 0.337432 0.811093 ] [ 0.637351 0.662568 0.311093 ] [ 0.137351 0.837432 0.188907 ] [ 0.137351 0.837432 0.311093 ] [ 0.637351 0.662568 0.188907 ] [ 0.362649 0.337432 0.688907 ] [ 0.862649 0.162568 0.811093 ] [ 0.608819 0.843372 0.187194 ] [ 0.108819 0.656628 0.312806 ] [ 0.891181 0.343372 0.812806 ] [ 0.391181 0.156628 0.687194 ] [ 0.391181 0.156628 0.812806 ] [ 0.891181 0.343372 0.687194 ] [ 0.108819 0.656628 0.187194 ] [ 0.608819 0.843372 0.312806 ] [ 0.615657 0.492192 0.25 ] [ 0.115657 0.007808 0.25 ] [ 0.884343 0.992192 0.75 ] [ 0.384343 0.507808 0.75 ] [ 0.122276 0.488039 0.25 ] [ 0.622276 0.011961 0.25 ] [ 0.377724 0.988039 0.75 ] [ 0.877724 0.511961 0.75 ] [ 0.371789 0.735461 0.25 ] [ 0.871789 0.764539 0.25 ] [ 0.128211 0.235461 0.75 ] [ 0.628211 0.264539 0.75 ] [ 0.367024 0.569558 0.25 ] [ 0.867024 0.930442 0.25 ] [ 0.132976 0.069558 0.75 ] [ 0.632976 0.430442 0.75 ] [ 0.123876 0.75195 0.632157 ] [ 0.623876 0.74805 0.867843 ] [ 0.376124 0.25195 0.367843 ] [ 0.876124 0.24805 0.132157 ] [ 0.876124 0.24805 0.367843 ] [ 0.376124 0.25195 0.132157 ] [ 0.623876 0.74805 0.632157 ] [ 0.123876 0.75195 0.867843 ] [ 0.106531 0.614015 0.565017 ] [ 0.606531 0.885985 0.934983 ] [ 0.393469 0.114015 0.434983 ] [ 0.893469 0.385985 0.065017 ] [ 0.893469 0.385985 0.434983 ] [ 0.393469 0.114015 0.065017 ] [ 0.606531 0.885985 0.565017 ] [ 0.106531 0.614015 0.934983 ] [ 0.117767 0.666445 0.449391 ] [ 0.617767 0.833555 0.050609 ] [ 0.382233 0.166445 0.550609 ] [ 0.882233 0.333555 0.949391 ] [ 0.882233 0.333555 0.550609 ] [ 0.382233 0.166445 0.949391 ] [ 0.617767 0.833555 0.449391 ] [ 0.117767 0.666445 0.050609 ] [ 0.119922 0.831416 0.446858 ] [ 0.619922 0.668584 0.053142 ] [ 0.380078 0.331416 0.553142 ] [ 0.880078 0.168584 0.946858 ] [ 0.880078 0.168584 0.553142 ] [ 0.380078 0.331416 0.946858 ] [ 0.619922 0.668584 0.446858 ] [ 0.119922 0.831416 0.053142 ] [ 0.131146 0.885834 0.560826 ] [ 0.631146 0.614166 0.939174 ] [ 0.368854 0.385834 0.439174 ] [ 0.868854 0.114166 0.060826 ] [ 0.868854 0.114166 0.439174 ] [ 0.368854 0.385834 0.060826 ] [ 0.631146 0.614166 0.560826 ] [ 0.131146 0.885834 0.939174 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.53123776 "source-unit" "angstrom" } "b" { "source-value" 14.31268194 "source-unit" "angstrom" } "c" { "source-value" 19.62266159 "source-unit" "angstrom" } }