{ "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" [ [ 0.065003 0.198457 0.070635 ] [ 0.859634 0.322232 0.708279 ] [ 0.155901 0.766404 0.459473 ] [ 0.785207 0.79376 0.86962 ] [ 0.012822 0.330522 0.67834 ] [ 0.987178 0.669478 0.32166 ] [ 0.859634 0.677768 0.208279 ] [ 0.214793 0.20624 0.13038 ] [ 0.140366 0.322232 0.791721 ] [ 0.155901 0.233596 0.959473 ] [ 0.934997 0.801543 0.929365 ] [ 0.934997 0.198457 0.429365 ] [ 0.012822 0.669478 0.17834 ] [ 0.987178 0.330522 0.82166 ] [ 0.844099 0.233596 0.540527 ] [ 0.785207 0.20624 0.36962 ] [ 0.844099 0.766404 0.040527 ] [ 0.214793 0.79376 0.63038 ] [ 0.140366 0.677768 0.291721 ] [ 0.065003 0.801543 0.570635 ] [ 0.565003 0.698457 0.070635 ] [ 0.359634 0.822232 0.708279 ] [ 0.655901 0.266404 0.459473 ] [ 0.285207 0.29376 0.86962 ] [ 0.512822 0.830522 0.67834 ] [ 0.487178 0.169478 0.32166 ] [ 0.359634 0.177768 0.208279 ] [ 0.714793 0.70624 0.13038 ] [ 0.640366 0.822232 0.791721 ] [ 0.655901 0.733596 0.959473 ] [ 0.434997 0.301543 0.929365 ] [ 0.434997 0.698457 0.429365 ] [ 0.512822 0.169478 0.17834 ] [ 0.487178 0.830522 0.82166 ] [ 0.344099 0.733596 0.540527 ] [ 0.285207 0.70624 0.36962 ] [ 0.344099 0.266404 0.040527 ] [ 0.714793 0.29376 0.63038 ] [ 0.640366 0.177768 0.291721 ] [ 0.565003 0.301543 0.570635 ] [ 0.073884 0.696321 0.968863 ] [ 0.853011 0.716738 0.441841 ] [ 0.249422 0.673174 0.218087 ] [ 0.052716 0.174131 0.274707 ] [ 0.750578 0.326826 0.781913 ] [ 0.902011 0.173238 0.308667 ] [ 0.805321 0.835269 0.633778 ] [ 0.031959 0.815812 0.43405 ] [ 0.242711 0.726768 0.038491 ] [ 0.097989 0.826762 0.691333 ] [ 0.855491 0.689977 0.337695 ] [ 0.947284 0.174131 0.225293 ] [ 0.750578 0.673174 0.281913 ] [ 0.146989 0.283262 0.558159 ] [ 0.908546 0.129742 0.123919 ] [ 0.902011 0.826762 0.808667 ] [ 0.194679 0.835269 0.866222 ] [ 0.097989 0.173238 0.191333 ] [ 0.757289 0.273232 0.961509 ] [ 0.194679 0.164731 0.366222 ] [ 0.249422 0.326826 0.718087 ] [ 0.073884 0.303679 0.468863 ] [ 0.091454 0.870258 0.876081 ] [ 0.926116 0.696321 0.531137 ] [ 0.031959 0.184188 0.93405 ] [ 0.968041 0.184188 0.56595 ] [ 0.926116 0.303679 0.031137 ] [ 0.242711 0.273232 0.538491 ] [ 0.144509 0.689977 0.162305 ] [ 0.968041 0.815812 0.06595 ] [ 0.146989 0.716738 0.058159 ] [ 0.853011 0.283262 0.941841 ] [ 0.908546 0.870258 0.623919 ] [ 0.757289 0.726768 0.461509 ] [ 0.947284 0.825869 0.725293 ] [ 0.091454 0.129742 0.376081 ] [ 0.052716 0.825869 0.774707 ] [ 0.144509 0.310023 0.662305 ] [ 0.855491 0.310023 0.837695 ] [ 0.805321 0.164731 0.133778 ] [ 0.573884 0.196321 0.968863 ] [ 0.353011 0.216738 0.441841 ] [ 0.749422 0.173174 0.218087 ] [ 0.552716 0.674131 0.274707 ] [ 0.250578 0.826826 0.781913 ] [ 0.402011 0.673238 0.308667 ] [ 0.305321 0.335269 0.633778 ] [ 0.531959 0.315812 0.43405 ] [ 0.742711 0.226768 0.038491 ] [ 0.597989 0.326762 0.691333 ] [ 0.355491 0.189977 0.337695 ] [ 0.447284 0.674131 0.225293 ] [ 0.250578 0.173174 0.281913 ] [ 0.646989 0.783262 0.558159 ] [ 0.408546 0.629742 0.123919 ] [ 0.402011 0.326762 0.808667 ] [ 0.694679 0.335269 0.866222 ] [ 0.597989 0.673238 0.191333 ] [ 0.257289 0.773232 0.961509 ] [ 0.694679 0.664731 0.366222 ] [ 0.749422 0.826826 0.718087 ] [ 0.573884 0.803679 0.468863 ] [ 0.591454 0.370258 0.876081 ] [ 0.426116 0.196321 0.531137 ] [ 0.531959 0.684188 0.93405 ] [ 0.468041 0.684188 0.56595 ] [ 0.426116 0.803679 0.031137 ] [ 0.742711 0.773232 0.538491 ] [ 0.644509 0.189977 0.162305 ] [ 0.468041 0.315812 0.06595 ] [ 0.646989 0.216738 0.058159 ] [ 0.353011 0.783262 0.941841 ] [ 0.408546 0.370258 0.623919 ] [ 0.257289 0.226768 0.461509 ] [ 0.447284 0.325869 0.725293 ] [ 0.591454 0.629742 0.376081 ] [ 0.552716 0.325869 0.774707 ] [ 0.644509 0.810023 0.662305 ] [ 0.355491 0.810023 0.837695 ] [ 0.305321 0.664731 0.133778 ] [ 0.937418 0.618817 0.022088 ] [ 0.848324 0.597663 0.944249 ] [ 0.143835 0.010611 0.363735 ] [ 0.802224 0.119921 0.944271 ] [ 0.937968 0.856147 0.111128 ] [ 0.87161 0.178787 0.891265 ] [ 0.954051 0.821613 0.840284 ] [ 0.893476 0.151757 0.984446 ] [ 0.224772 0.435034 0.48667 ] [ 0.937418 0.381183 0.522088 ] [ 0.232023 0.535992 0.758044 ] [ 0.12839 0.178787 0.608735 ] [ 0.198137 0.474298 0.367534 ] [ 0.198137 0.525702 0.867534 ] [ 0.135959 0.636907 0.66429 ] [ 0.801863 0.474298 0.132466 ] [ 0.856165 0.010611 0.136265 ] [ 0.937968 0.143853 0.611128 ] [ 0.954051 0.178387 0.340284 ] [ 0.893156 0.699688 0.573711 ] [ 0.213402 0.969809 0.813845 ] [ 0.204511 0.267574 0.672789 ] [ 0.229609 0.028078 0.418555 ] [ 0.052497 0.857283 0.273674 ] [ 0.87161 0.821213 0.391265 ] [ 0.204511 0.732426 0.172789 ] [ 0.065981 0.687758 0.830494 ] [ 0.980722 0.694776 0.415085 ] [ 0.770391 0.971922 0.581445 ] [ 0 0.313511 0.25 ] [ 0.062582 0.618817 0.477912 ] [ 0.224772 0.564966 0.98667 ] [ 0.893476 0.848243 0.484446 ] [ 0.767977 0.464008 0.241956 ] [ 0.019278 0.694776 0.084915 ] [ 0.151676 0.402337 0.055751 ] [ 0.106844 0.699688 0.926289 ] [ 0.775228 0.564966 0.51333 ] [ 0.947503 0.857283 0.226326 ] [ 0.197776 0.880079 0.055729 ] [ 0.143835 0.989389 0.863735 ] [ 0.980722 0.305224 0.915085 ] [ 0.786598 0.969809 0.686155 ] [ 0.213402 0.030191 0.313845 ] [ 0.151676 0.597663 0.555751 ] [ 0.882741 0.148299 0.800216 ] [ 0.019278 0.305224 0.584915 ] [ 0.795489 0.732426 0.327211 ] [ 0.770391 0.028078 0.081445 ] [ 0.12839 0.821213 0.108735 ] [ 0.801863 0.525702 0.632466 ] [ 0.864041 0.636907 0.83571 ] [ 0.117259 0.851701 0.199784 ] [ 0.096163 0.286314 0.245814 ] [ 0.767977 0.535992 0.741956 ] [ 0.197776 0.119921 0.555729 ] [ 0.135959 0.363093 0.16429 ] [ 0.795489 0.267574 0.827211 ] [ 0.893156 0.300312 0.073711 ] [ 0.786598 0.030191 0.186155 ] [ 0.052497 0.142717 0.773674 ] [ 0.974213 0.118123 0.04318 ] [ 0.775228 0.435034 0.01333 ] [ 0.903837 0.713686 0.754186 ] [ 0.065981 0.312242 0.330494 ] [ 0.232023 0.464008 0.258044 ] [ 0.229609 0.971922 0.918555 ] [ 0.934019 0.687758 0.669506 ] [ 0.106844 0.300312 0.426289 ] [ 0.106524 0.848243 0.015554 ] [ 0.106524 0.151757 0.515554 ] [ 0.045949 0.821613 0.659716 ] [ 0 0.686489 0.75 ] [ 0.882741 0.851701 0.300216 ] [ 0.062032 0.856147 0.388872 ] [ 0.062582 0.381183 0.977912 ] [ 0.864041 0.363093 0.33571 ] [ 0.045949 0.178387 0.159716 ] [ 0.947503 0.142717 0.726326 ] [ 0.934019 0.312242 0.169506 ] [ 0.096163 0.713686 0.745814 ] [ 0.848324 0.402337 0.444249 ] [ 0.025787 0.118123 0.45682 ] [ 0.025787 0.881877 0.95682 ] [ 0.974213 0.881877 0.54318 ] [ 0.903837 0.286314 0.254186 ] [ 0.117259 0.148299 0.699784 ] [ 0.856165 0.989389 0.636265 ] [ 0.062032 0.143853 0.888872 ] [ 0.802224 0.880079 0.444271 ] [ 0.437418 0.118817 0.022088 ] [ 0.348324 0.097663 0.944249 ] [ 0.643835 0.510611 0.363735 ] [ 0.302224 0.619921 0.944271 ] [ 0.437968 0.356147 0.111128 ] [ 0.37161 0.678787 0.891265 ] [ 0.454051 0.321613 0.840284 ] [ 0.393476 0.651757 0.984446 ] [ 0.724772 0.935034 0.48667 ] [ 0.437418 0.881183 0.522088 ] [ 0.732023 0.035992 0.758044 ] [ 0.62839 0.678787 0.608735 ] [ 0.698137 0.974298 0.367534 ] [ 0.698137 0.025702 0.867534 ] [ 0.635959 0.136907 0.66429 ] [ 0.301863 0.974298 0.132466 ] [ 0.356165 0.510611 0.136265 ] [ 0.437968 0.643853 0.611128 ] [ 0.454051 0.678387 0.340284 ] [ 0.393156 0.199688 0.573711 ] [ 0.713402 0.469809 0.813845 ] [ 0.704511 0.767574 0.672789 ] [ 0.729609 0.528078 0.418555 ] [ 0.552497 0.357283 0.273674 ] [ 0.37161 0.321213 0.391265 ] [ 0.704511 0.232426 0.172789 ] [ 0.565981 0.187758 0.830494 ] [ 0.480722 0.194776 0.415085 ] [ 0.270391 0.471922 0.581445 ] [ 0.5 0.813511 0.25 ] [ 0.562582 0.118817 0.477912 ] [ 0.724772 0.064966 0.98667 ] [ 0.393476 0.348243 0.484446 ] [ 0.267977 0.964008 0.241956 ] [ 0.519278 0.194776 0.084915 ] [ 0.651676 0.902337 0.055751 ] [ 0.606844 0.199688 0.926289 ] [ 0.275228 0.064966 0.51333 ] [ 0.447503 0.357283 0.226326 ] [ 0.697776 0.380079 0.055729 ] [ 0.643835 0.489389 0.863735 ] [ 0.480722 0.805224 0.915085 ] [ 0.286598 0.469809 0.686155 ] [ 0.713402 0.530191 0.313845 ] [ 0.651676 0.097663 0.555751 ] [ 0.382741 0.648299 0.800216 ] [ 0.519278 0.805224 0.584915 ] [ 0.295489 0.232426 0.327211 ] [ 0.270391 0.528078 0.081445 ] [ 0.62839 0.321213 0.108735 ] [ 0.301863 0.025702 0.632466 ] [ 0.364041 0.136907 0.83571 ] [ 0.617259 0.351701 0.199784 ] [ 0.596163 0.786314 0.245814 ] [ 0.267977 0.035992 0.741956 ] [ 0.697776 0.619921 0.555729 ] [ 0.635959 0.863093 0.16429 ] [ 0.295489 0.767574 0.827211 ] [ 0.393156 0.800312 0.073711 ] [ 0.286598 0.530191 0.186155 ] [ 0.552497 0.642717 0.773674 ] [ 0.474213 0.618123 0.04318 ] [ 0.275228 0.935034 0.01333 ] [ 0.403837 0.213686 0.754186 ] [ 0.565981 0.812242 0.330494 ] [ 0.732023 0.964008 0.258044 ] [ 0.729609 0.471922 0.918555 ] [ 0.434019 0.187758 0.669506 ] [ 0.606844 0.800312 0.426289 ] [ 0.606524 0.348243 0.015554 ] [ 0.606524 0.651757 0.515554 ] [ 0.545949 0.321613 0.659716 ] [ 0.5 0.186489 0.75 ] [ 0.382741 0.351701 0.300216 ] [ 0.562032 0.356147 0.388872 ] [ 0.562582 0.881183 0.977912 ] [ 0.364041 0.863093 0.33571 ] [ 0.545949 0.678387 0.159716 ] [ 0.447503 0.642717 0.726326 ] [ 0.434019 0.812242 0.169506 ] [ 0.596163 0.213686 0.745814 ] [ 0.348324 0.902337 0.444249 ] [ 0.525787 0.618123 0.45682 ] [ 0.525787 0.381877 0.95682 ] [ 0.474213 0.381877 0.54318 ] [ 0.403837 0.786314 0.254186 ] [ 0.617259 0.648299 0.699784 ] [ 0.356165 0.489389 0.636265 ] [ 0.562032 0.643853 0.888872 ] [ 0.302224 0.380079 0.444271 ] ] } "species" { "source-value" [ "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" 25.7080509198 "source-unit" "angstrom" } "b" { "source-value" 4.48436623537 "source-unit" "angstrom" } "c" { "source-value" 25.1603597671 "source-unit" "angstrom" } "beta" { "source-value" 99.8819340075 "source-unit" "degree" } }