{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.155262 0.211228 0.773438 ] [ 0.861043 0.4216 0.284226 ] [ 0.530922 0.825374 0.986019 ] [ 0.0445 0.28373 0.515317 ] [ 0.9555 0.78373 0.484683 ] [ 0.361468 0.419086 0.752563 ] [ 0.187883 0.149102 0.050696 ] [ 0.812117 0.649102 0.949304 ] [ 0.648499 0.240078 0.255356 ] [ 0.676449 0.006421 0.54991 ] [ 0.677944 0.427718 0.802712 ] [ 0.469078 0.325374 0.013981 ] [ 0.840167 0.20751 0.708374 ] [ 0.163346 0.430299 0.205045 ] [ 0.537142 0.302006 0.52092 ] [ 0.311292 0.626253 0.041579 ] [ 0.159833 0.70751 0.291626 ] [ 0.322056 0.927718 0.197288 ] [ 0.844738 0.711228 0.226562 ] [ 0.660665 0.720026 0.700804 ] [ 0.175992 0.005619 0.442116 ] [ 0.138957 0.9216 0.715774 ] [ 0.051566 0.853749 0.989913 ] [ 0.836654 0.930299 0.794955 ] [ 0.323551 0.506421 0.45009 ] [ 0.824008 0.505619 0.557884 ] [ 0.351501 0.740078 0.744644 ] [ 0.948434 0.353749 0.010087 ] [ 0.638532 0.919086 0.247437 ] [ 0.462858 0.802006 0.47908 ] [ 0.339335 0.220026 0.299196 ] [ 0.688708 0.126253 0.958421 ] [ 0.095946 0.578805 0.876773 ] [ 0.587944 0.58342 0.124092 ] [ 0.412056 0.08342 0.875908 ] [ 0.895189 0.080221 0.369205 ] [ 0.904054 0.078805 0.123227 ] [ 0.405547 0.069203 0.632295 ] [ 0.594453 0.569203 0.367705 ] [ 0.104811 0.580221 0.630795 ] [ 0.969848 0.04362 0.585199 ] [ 0.714342 0.751031 0.450651 ] [ 0.288542 0.899968 0.950667 ] [ 0.711458 0.399968 0.049333 ] [ 0.448173 0.429681 0.248353 ] [ 0.513672 0.576347 0.904066 ] [ 0.948821 0.716865 0.763347 ] [ 0.477029 0.060216 0.410163 ] [ 0.223234 0.75515 0.530291 ] [ 0.051179 0.216865 0.236653 ] [ 0.558788 0.218845 0.754487 ] [ 0.776766 0.25515 0.469709 ] [ 0.486328 0.076347 0.095934 ] [ 0.441212 0.718845 0.245513 ] [ 0.030152 0.54362 0.414801 ] [ 0.021394 0.591142 0.088285 ] [ 0.225208 0.398898 0.966906 ] [ 0.285658 0.251031 0.549349 ] [ 0.522971 0.560216 0.589837 ] [ 0.027243 0.915356 0.26324 ] [ 0.972757 0.415356 0.73676 ] [ 0.978606 0.091142 0.911715 ] [ 0.774792 0.898898 0.033094 ] [ 0.551827 0.929681 0.751647 ] [ 0.851923 0.174075 0.083843 ] [ 0.982391 0.946167 0.173107 ] [ 0.510259 0.473063 0.888007 ] [ 0.54054 0.147584 0.679603 ] [ 0.281619 0.825134 0.58277 ] [ 0.993715 0.819858 0.28839 ] [ 0.979154 0.044982 0.011508 ] [ 0.572228 0.123334 0.136338 ] [ 0.151087 0.800607 0.467997 ] [ 0.346362 0.425151 0.279502 ] [ 0.507871 0.6982 0.16151 ] [ 0.029063 0.140145 0.162708 ] [ 0.518531 0.836486 0.784758 ] [ 0.02288 0.180664 0.330345 ] [ 0.134413 0.919247 0.259441 ] [ 0.9669 0.095968 0.489139 ] [ 0.999066 0.304168 0.211575 ] [ 0.97712 0.680664 0.669655 ] [ 0.876713 0.104544 0.880924 ] [ 0.768314 0.806134 0.380428 ] [ 0.506308 0.153058 0.372004 ] [ 0.030801 0.181954 0.920164 ] [ 0.33069 0.820629 0.004139 ] [ 0.451705 0.485504 0.6091 ] [ 0.735266 0.836041 0.105877 ] [ 0.006285 0.319858 0.71161 ] [ 0.489741 0.973063 0.111993 ] [ 0.370256 0.074322 0.755728 ] [ 0.66931 0.320629 0.995861 ] [ 0.77183 0.46067 0.988996 ] [ 0.629744 0.574322 0.244272 ] [ 0.310283 0.016139 0.590865 ] [ 0.842405 0.730397 0.767985 ] [ 0.503916 0.594623 0.010845 ] [ 0.801967 0.992676 0.084233 ] [ 0.548295 0.985504 0.3909 ] [ 0.198033 0.492676 0.915767 ] [ 0.377857 0.957619 0.915636 ] [ 0.763453 0.367967 0.134036 ] [ 0.458914 0.503362 0.174681 ] [ 0.223253 0.183451 0.498979 ] [ 0.970937 0.640145 0.837292 ] [ 0.33946 0.713573 0.212883 ] [ 0.231686 0.306134 0.619572 ] [ 0.02997 0.022354 0.852551 ] [ 0.681397 0.639493 0.082162 ] [ 0.377569 0.033941 0.380444 ] [ 0.541086 0.003362 0.825319 ] [ 0.718381 0.325134 0.41723 ] [ 0.865418 0.083647 0.245521 ] [ 0.653638 0.925151 0.720498 ] [ 0.689717 0.516139 0.409135 ] [ 0.700751 0.925788 0.96266 ] [ 0.22817 0.96067 0.011004 ] [ 0.236547 0.867967 0.865964 ] [ 0.511163 0.455394 0.334575 ] [ 0.427772 0.623334 0.863662 ] [ 0.481469 0.336486 0.215242 ] [ 0.264734 0.336041 0.894123 ] [ 0.123287 0.604544 0.119076 ] [ 0.971806 0.605772 0.353441 ] [ 0.622143 0.457619 0.084364 ] [ 0.869972 0.031824 0.620541 ] [ 0.481702 0.071871 0.518156 ] [ 0.606651 0.617365 0.871916 ] [ 0.191093 0.512688 0.593271 ] [ 0.318603 0.139493 0.917838 ] [ 0.808907 0.012688 0.406729 ] [ 0.659754 0.811436 0.516421 ] [ 0.865587 0.419247 0.740559 ] [ 0.66054 0.213573 0.787117 ] [ 0.340246 0.311436 0.483579 ] [ 0.393349 0.117365 0.128084 ] [ 0.020846 0.544982 0.988492 ] [ 0.982145 0.451696 0.4312 ] [ 0.028194 0.105772 0.646559 ] [ 0.969199 0.681954 0.079836 ] [ 0.860987 0.858878 0.987636 ] [ 0.833137 0.202337 0.390937 ] [ 0.0331 0.595968 0.510861 ] [ 0.017609 0.446167 0.826893 ] [ 0.139013 0.358878 0.012364 ] [ 0.284541 0.688604 0.478052 ] [ 0.148077 0.674075 0.916157 ] [ 0.157595 0.230397 0.232015 ] [ 0.464884 0.8149 0.278708 ] [ 0.776747 0.683451 0.501021 ] [ 0.492129 0.1982 0.83849 ] [ 0.003029 0.482905 0.657641 ] [ 0.496084 0.094623 0.989155 ] [ 0.134582 0.583647 0.754479 ] [ 0.622431 0.533941 0.619556 ] [ 0.45946 0.647584 0.320397 ] [ 0.518298 0.571871 0.481844 ] [ 0.715459 0.188604 0.521948 ] [ 0.000934 0.804168 0.788425 ] [ 0.166863 0.702337 0.609063 ] [ 0.299249 0.425788 0.03734 ] [ 0.130028 0.531824 0.379459 ] [ 0.493692 0.653058 0.627996 ] [ 0.017855 0.951696 0.5688 ] [ 0.635177 0.697256 0.392644 ] [ 0.364823 0.197256 0.607356 ] [ 0.848913 0.300607 0.532003 ] [ 0.488837 0.955394 0.665425 ] [ 0.535116 0.3149 0.721292 ] [ 0.996971 0.982905 0.342359 ] [ 0.97003 0.522354 0.147449 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "V" "V" "V" "V" "V" "V" "V" "V" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 13.77063394 "source-unit" "angstrom" } "b" { "source-value" 14.14345847 "source-unit" "angstrom" } "c" { "source-value" 14.26348061 "source-unit" "angstrom" } "beta" { "source-value" 90.38859029 "source-unit" "degree" } }