{ "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" [ [ 0.028806 0.938554 0.153632 ] [ 0.881908 0.232167 0.191567 ] [ 0.96012 0.732235 0.797752 ] [ 0.336729 0.445602 0.298216 ] [ 0.820152 0.310068 0.075662 ] [ 0.068322 0.44726 0.331388 ] [ 0.998079 0.935342 0.820726 ] [ 0.282344 0.388329 0.497712 ] [ 0.395528 0.520924 0.408428 ] [ 0.89953 0.053846 0.625318 ] [ 0.979498 0.985907 0.009714 ] [ 0.9169 0.029312 0.205907 ] [ 0.001458 0.310047 0.067918 ] [ 0.063198 0.38646 0.397203 ] [ 0.839856 0.579322 0.573487 ] [ 0.4131 0.967082 0.454753 ] [ 0.121599 0.821749 0.923023 ] [ 0.325074 0.555727 0.484743 ] [ 0.019463 0.81835 0.866845 ] [ 0.001458 0.689953 0.567918 ] [ 0.319733 0.567959 0.402427 ] [ 0.243776 0.304305 0.196929 ] [ 0.92687 0.552353 0.138752 ] [ 0.758215 0.235498 0.954819 ] [ 0.932157 0.201652 0.875162 ] [ 0.998079 0.064658 0.320726 ] [ 0.025713 0.807824 0.608703 ] [ 0.21791 0.224646 0.336445 ] [ 0.432157 0.298348 0.375162 ] [ 0.456462 0.162561 0.436455 ] [ 0.059406 0.646876 0.76431 ] [ 0.708354 0.253938 0.700839 ] [ 0.064936 0.152512 0.225411 ] [ 0.089978 0.971618 0.777938 ] [ 0.699468 0.190751 0.753312 ] [ 0.89953 0.946154 0.125318 ] [ 0.064936 0.847488 0.725411 ] [ 0.85269 0.524176 0.987251 ] [ 0.825074 0.944273 0.984743 ] [ 0.039445 0.022706 0.832566 ] [ 0.005535 0.549197 0.212409 ] [ 0.85935 0.889578 0.644401 ] [ 0.081919 0.2331 0.30346 ] [ 0.892223 0.433595 0.860414 ] [ 0.025713 0.192176 0.108703 ] [ 0.979498 0.014093 0.509714 ] [ 0.85935 0.110422 0.144401 ] [ 0.257963 0.490146 0.286773 ] [ 0.346128 0.336708 0.263862 ] [ 0.297816 0.243171 0.231495 ] [ 0.819733 0.932041 0.902427 ] [ 0.979368 0.382023 0.297173 ] [ 0.121599 0.178251 0.423023 ] [ 0.3191 0.126327 0.277289 ] [ 0.039445 0.977294 0.332566 ] [ 0.722957 0.069742 0.79422 ] [ 0.846128 0.163292 0.763862 ] [ 0.089978 0.028382 0.277938 ] [ 0.764934 0.029096 0.917573 ] [ 0.782344 0.111671 0.997712 ] [ 0.920128 0.542064 0.685755 ] [ 0.979368 0.617977 0.797173 ] [ 0.92687 0.447647 0.638752 ] [ 0.092134 0.757086 0.947243 ] [ 0.767642 0.071375 0.738137 ] [ 0.222957 0.430258 0.29422 ] [ 0.969471 0.071832 0.688169 ] [ 0.059406 0.353124 0.26431 ] [ 0.743776 0.195695 0.696929 ] [ 0.258215 0.264502 0.454819 ] [ 0.346647 0.987264 0.406909 ] [ 0.998643 0.115004 0.009925 ] [ 0.232817 0.123675 0.252386 ] [ 0.068322 0.55274 0.831388 ] [ 0.208354 0.246062 0.200839 ] [ 0.106151 0.033729 0.384773 ] [ 0.081919 0.7669 0.80346 ] [ 0.9169 0.970688 0.705907 ] [ 0.199468 0.309249 0.253312 ] [ 0.237677 0.109847 0.333703 ] [ 0.264934 0.470904 0.417573 ] [ 0.969471 0.928168 0.188169 ] [ 0.994184 0.519167 0.112883 ] [ 0.836729 0.054398 0.798216 ] [ 0.388176 0.579266 0.464054 ] [ 0.35269 0.975824 0.487251 ] [ 0.956462 0.337439 0.936455 ] [ 0.092134 0.242914 0.447243 ] [ 0.846647 0.512736 0.906909 ] [ 0.288406 0.066799 0.29219 ] [ 0.96371 0.086539 0.608771 ] [ 0.019463 0.18165 0.366845 ] [ 0.881908 0.767833 0.691567 ] [ 0.788406 0.433201 0.79219 ] [ 0.297895 0.0385 0.450253 ] [ 0.732817 0.376325 0.752386 ] [ 0.797895 0.4615 0.950253 ] [ 0.757963 0.009854 0.786773 ] [ 0.920128 0.457936 0.185755 ] [ 0.895528 0.979076 0.908428 ] [ 0.96012 0.267765 0.297752 ] [ 0.96371 0.913461 0.108771 ] [ 0.028806 0.061446 0.653632 ] [ 0.392223 0.066405 0.360414 ] [ 0.018325 0.390777 0.145518 ] [ 0.797816 0.256829 0.731495 ] [ 0.820152 0.689932 0.575662 ] [ 0.106151 0.966271 0.884773 ] [ 0.018325 0.609223 0.645518 ] [ 0.267642 0.428625 0.238137 ] [ 0.737677 0.390153 0.833703 ] [ 0.994184 0.480833 0.612883 ] [ 0.9131 0.532918 0.954753 ] [ 0.71791 0.275354 0.836445 ] [ 0.005535 0.450803 0.712409 ] [ 0.998643 0.884996 0.509925 ] [ 0.888176 0.920734 0.964054 ] [ 0.063198 0.61354 0.897203 ] [ 0.839856 0.420678 0.073487 ] [ 0.8191 0.373673 0.777289 ] [ 0.528806 0.438554 0.153632 ] [ 0.381908 0.732167 0.191567 ] [ 0.46012 0.232235 0.797752 ] [ 0.836729 0.945602 0.298216 ] [ 0.320152 0.810068 0.075662 ] [ 0.568322 0.94726 0.331388 ] [ 0.498079 0.435342 0.820726 ] [ 0.782344 0.888329 0.497712 ] [ 0.895528 0.020924 0.408428 ] [ 0.39953 0.553846 0.625318 ] [ 0.479498 0.485907 0.009714 ] [ 0.4169 0.529312 0.205907 ] [ 0.501458 0.810047 0.067918 ] [ 0.563198 0.88646 0.397203 ] [ 0.339856 0.079322 0.573487 ] [ 0.9131 0.467082 0.454753 ] [ 0.621599 0.321749 0.923023 ] [ 0.825074 0.055727 0.484743 ] [ 0.519463 0.31835 0.866845 ] [ 0.501458 0.189953 0.567918 ] [ 0.819733 0.067959 0.402427 ] [ 0.743776 0.804305 0.196929 ] [ 0.42687 0.052353 0.138752 ] [ 0.258215 0.735498 0.954819 ] [ 0.432157 0.701652 0.875162 ] [ 0.498079 0.564658 0.320726 ] [ 0.525713 0.307824 0.608703 ] [ 0.71791 0.724646 0.336445 ] [ 0.932157 0.798348 0.375162 ] [ 0.956462 0.662561 0.436455 ] [ 0.559406 0.146876 0.76431 ] [ 0.208354 0.753938 0.700839 ] [ 0.564936 0.652512 0.225411 ] [ 0.589978 0.471618 0.777938 ] [ 0.199468 0.690751 0.753312 ] [ 0.39953 0.446154 0.125318 ] [ 0.564936 0.347488 0.725411 ] [ 0.35269 0.024176 0.987251 ] [ 0.325074 0.444273 0.984743 ] [ 0.539445 0.522706 0.832566 ] [ 0.505535 0.049197 0.212409 ] [ 0.35935 0.389578 0.644401 ] [ 0.581919 0.7331 0.30346 ] [ 0.392223 0.933595 0.860414 ] [ 0.525713 0.692176 0.108703 ] [ 0.479498 0.514093 0.509714 ] [ 0.35935 0.610422 0.144401 ] [ 0.757963 0.990146 0.286773 ] [ 0.846128 0.836708 0.263862 ] [ 0.797816 0.743171 0.231495 ] [ 0.319733 0.432041 0.902427 ] [ 0.479368 0.882023 0.297173 ] [ 0.621599 0.678251 0.423023 ] [ 0.8191 0.626327 0.277289 ] [ 0.539445 0.477294 0.332566 ] [ 0.222957 0.569742 0.79422 ] [ 0.346128 0.663292 0.763862 ] [ 0.589978 0.528382 0.277938 ] [ 0.264934 0.529096 0.917573 ] [ 0.282344 0.611671 0.997712 ] [ 0.420128 0.042064 0.685755 ] [ 0.479368 0.117977 0.797173 ] [ 0.42687 0.947647 0.638752 ] [ 0.592134 0.257086 0.947243 ] [ 0.267642 0.571375 0.738137 ] [ 0.722957 0.930258 0.29422 ] [ 0.469471 0.571832 0.688169 ] [ 0.559406 0.853124 0.26431 ] [ 0.243776 0.695695 0.696929 ] [ 0.758215 0.764502 0.454819 ] [ 0.846647 0.487264 0.406909 ] [ 0.498643 0.615004 0.009925 ] [ 0.732817 0.623675 0.252386 ] [ 0.568322 0.05274 0.831388 ] [ 0.708354 0.746062 0.200839 ] [ 0.606151 0.533729 0.384773 ] [ 0.581919 0.2669 0.80346 ] [ 0.4169 0.470688 0.705907 ] [ 0.699468 0.809249 0.253312 ] [ 0.737677 0.609847 0.333703 ] [ 0.764934 0.970904 0.417573 ] [ 0.469471 0.428168 0.188169 ] [ 0.494184 0.019167 0.112883 ] [ 0.336729 0.554398 0.798216 ] [ 0.888176 0.079266 0.464054 ] [ 0.85269 0.475824 0.487251 ] [ 0.456462 0.837439 0.936455 ] [ 0.592134 0.742914 0.447243 ] [ 0.346647 0.012736 0.906909 ] [ 0.788406 0.566799 0.29219 ] [ 0.46371 0.586539 0.608771 ] [ 0.519463 0.68165 0.366845 ] [ 0.381908 0.267833 0.691567 ] [ 0.288406 0.933201 0.79219 ] [ 0.797895 0.5385 0.450253 ] [ 0.232817 0.876325 0.752386 ] [ 0.297895 0.9615 0.950253 ] [ 0.257963 0.509854 0.786773 ] [ 0.420128 0.957936 0.185755 ] [ 0.395528 0.479076 0.908428 ] [ 0.46012 0.767765 0.297752 ] [ 0.46371 0.413461 0.108771 ] [ 0.528806 0.561446 0.653632 ] [ 0.892223 0.566405 0.360414 ] [ 0.518325 0.890777 0.145518 ] [ 0.297816 0.756829 0.731495 ] [ 0.320152 0.189932 0.575662 ] [ 0.606151 0.466271 0.884773 ] [ 0.518325 0.109223 0.645518 ] [ 0.767642 0.928625 0.238137 ] [ 0.237677 0.890153 0.833703 ] [ 0.494184 0.980833 0.612883 ] [ 0.4131 0.032918 0.954753 ] [ 0.21791 0.775354 0.836445 ] [ 0.505535 0.950803 0.712409 ] [ 0.498643 0.384996 0.509925 ] [ 0.388176 0.420734 0.964054 ] [ 0.563198 0.11354 0.897203 ] [ 0.339856 0.920678 0.073487 ] [ 0.3191 0.873673 0.777289 ] [ 0.807654 0.137306 0.643121 ] [ 0.994207 0.902993 0.978348 ] [ 0.653656 0.73687 0.586454 ] [ 0.074631 0.881377 0.421772 ] [ 0.068455 0.164748 0.69319 ] [ 0.174996 0.972962 0.499653 ] [ 0.143298 0.50082 0.936545 ] [ 0.174996 0.027038 0.999653 ] [ 0.106964 0.543526 0.007995 ] [ 0.702899 0.695138 0.537158 ] [ 0.202899 0.804862 0.037158 ] [ 0.410274 0.851855 0.421342 ] [ 0.049504 0.588184 0.158796 ] [ 0.375993 0.998555 0.276157 ] [ 0.94429 0.803524 0.322382 ] [ 0.153656 0.76313 0.086454 ] [ 0.920294 0.669334 0.158319 ] [ 0.039904 0.339574 0.767664 ] [ 0.039904 0.660426 0.267664 ] [ 0.060061 0.102582 0.052984 ] [ 0.910274 0.648145 0.921342 ] [ 0.005898 0.613801 0.458511 ] [ 0.994207 0.097007 0.478348 ] [ 0.94429 0.196476 0.822382 ] [ 0.920294 0.330666 0.658319 ] [ 0.307654 0.362694 0.143121 ] [ 0.606964 0.956474 0.507995 ] [ 0.875993 0.501445 0.776157 ] [ 0.16223 0.004792 0.352066 ] [ 0.16223 0.995208 0.852066 ] [ 0.560061 0.397418 0.552984 ] [ 0.049504 0.411816 0.658796 ] [ 0.074631 0.118623 0.921772 ] [ 0.005898 0.386199 0.958511 ] [ 0.143298 0.49918 0.436545 ] [ 0.068455 0.835252 0.19319 ] [ 0.307654 0.637306 0.643121 ] [ 0.494207 0.402993 0.978348 ] [ 0.153656 0.23687 0.586454 ] [ 0.574631 0.381377 0.421772 ] [ 0.568455 0.664748 0.69319 ] [ 0.674996 0.472962 0.499653 ] [ 0.643298 0.00082 0.936545 ] [ 0.674996 0.527038 0.999653 ] [ 0.606964 0.043526 0.007995 ] [ 0.202899 0.195138 0.537158 ] [ 0.702899 0.304862 0.037158 ] [ 0.910274 0.351855 0.421342 ] [ 0.549504 0.088184 0.158796 ] [ 0.875993 0.498555 0.276157 ] [ 0.44429 0.303524 0.322382 ] [ 0.653656 0.26313 0.086454 ] [ 0.420294 0.169334 0.158319 ] [ 0.539904 0.839574 0.767664 ] [ 0.539904 0.160426 0.267664 ] [ 0.560061 0.602582 0.052984 ] [ 0.410274 0.148145 0.921342 ] [ 0.505898 0.113801 0.458511 ] [ 0.494207 0.597007 0.478348 ] [ 0.44429 0.696476 0.822382 ] [ 0.420294 0.830666 0.658319 ] [ 0.807654 0.862694 0.143121 ] [ 0.106964 0.456474 0.507995 ] [ 0.375993 0.001445 0.776157 ] [ 0.66223 0.504792 0.352066 ] [ 0.66223 0.495208 0.852066 ] [ 0.060061 0.897418 0.552984 ] [ 0.549504 0.911816 0.658796 ] [ 0.574631 0.618623 0.921772 ] [ 0.505898 0.886199 0.958511 ] [ 0.643298 0.99918 0.436545 ] [ 0.568455 0.335252 0.19319 ] ] } "species" { "source-value" [ "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" "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" "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" "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" "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" "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" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 33.1802243799 "source-unit" "angstrom" } "b" { "source-value" 11.0729509233 "source-unit" "angstrom" } "c" { "source-value" 19.2161181643 "source-unit" "angstrom" } "beta" { "source-value" 149.117300243 "source-unit" "degree" } }