{ "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" [ [ 0.003346 0.997773 0.749486 ] [ 0 0 0 ] [ 0.996654 0.002227 0.250514 ] [ 0.5 0 0.5 ] [ 0.664504 0.043078 0.868332 ] [ 0.680586 0.040802 0.361103 ] [ 0.82059 0.041477 0.11172 ] [ 0.818421 0.041403 0.61178 ] [ 0.280845 0.177855 0.772771 ] [ 0.271894 0.17915 0.270354 ] [ 0.236301 0.168928 0.020264 ] [ 0.225494 0.18055 0.521062 ] [ 0.536876 0.221022 0.157621 ] [ 0.543924 0.226129 0.660244 ] [ 0.955131 0.233908 0.918261 ] [ 0.959819 0.223437 0.408519 ] [ 0.036876 0.278978 0.157621 ] [ 0.455131 0.266092 0.918261 ] [ 0.043924 0.273871 0.660244 ] [ 0.459819 0.276563 0.408519 ] [ 0.736301 0.331072 0.020264 ] [ 0.725494 0.31945 0.521062 ] [ 0.780845 0.322145 0.772771 ] [ 0.771894 0.32085 0.270354 ] [ 0.32059 0.458523 0.11172 ] [ 0.318421 0.458597 0.61178 ] [ 0.180586 0.459198 0.361103 ] [ 0.164504 0.456922 0.868332 ] [ 0.5 0.5 0 ] [ 0.503346 0.502227 0.749486 ] [ 0 0.5 0.5 ] [ 0.496654 0.497773 0.250514 ] [ 0.819414 0.540802 0.638897 ] [ 0.835496 0.543078 0.131668 ] [ 0.67941 0.541477 0.88828 ] [ 0.681579 0.541403 0.38822 ] [ 0.219155 0.677855 0.227229 ] [ 0.228106 0.67915 0.729646 ] [ 0.263699 0.668928 0.979736 ] [ 0.274506 0.68055 0.478938 ] [ 0.544869 0.733908 0.081739 ] [ 0.963124 0.721022 0.842379 ] [ 0.540181 0.723437 0.591481 ] [ 0.956076 0.726129 0.339756 ] [ 0.044869 0.766092 0.081739 ] [ 0.040181 0.776563 0.591481 ] [ 0.463124 0.778978 0.842379 ] [ 0.456076 0.773871 0.339756 ] [ 0.763699 0.831072 0.979736 ] [ 0.774506 0.81945 0.478938 ] [ 0.719155 0.822145 0.227229 ] [ 0.728106 0.82085 0.729646 ] [ 0.17941 0.958523 0.88828 ] [ 0.335496 0.956922 0.131668 ] [ 0.319414 0.959198 0.638897 ] [ 0.181579 0.958597 0.38822 ] [ 0.344083 0.150138 0.174185 ] [ 0.35364 0.150261 0.676152 ] [ 0.149343 0.152452 0.924785 ] [ 0.15139 0.150594 0.424844 ] [ 0.774487 0.223725 0.864543 ] [ 0.772594 0.226931 0.363204 ] [ 0.723286 0.226549 0.111584 ] [ 0.728929 0.22838 0.614365 ] [ 0.223286 0.273451 0.111584 ] [ 0.228929 0.27162 0.614365 ] [ 0.274487 0.276275 0.864543 ] [ 0.272594 0.273069 0.363204 ] [ 0.649343 0.347548 0.924785 ] [ 0.844083 0.349862 0.174185 ] [ 0.65139 0.349406 0.424844 ] [ 0.85364 0.349739 0.676152 ] [ 0.350657 0.652452 0.075215 ] [ 0.155917 0.650138 0.825815 ] [ 0.34861 0.650594 0.575156 ] [ 0.14636 0.650261 0.323848 ] [ 0.725513 0.723725 0.135457 ] [ 0.727406 0.726931 0.636796 ] [ 0.776714 0.726549 0.888416 ] [ 0.771071 0.72838 0.385635 ] [ 0.276714 0.773451 0.888416 ] [ 0.271071 0.77162 0.385635 ] [ 0.225513 0.776275 0.135457 ] [ 0.227406 0.773069 0.636796 ] [ 0.850657 0.847548 0.075215 ] [ 0.84861 0.849406 0.575156 ] [ 0.655917 0.849862 0.825815 ] [ 0.64636 0.849739 0.323848 ] [ 0.038177 0.046988 0.147495 ] [ 0.040882 0.04498 0.644513 ] [ 0.45484 0.057563 0.877987 ] [ 0.458777 0.045569 0.395834 ] [ 0.723017 0.040851 0.972483 ] [ 0.709188 0.041117 0.476771 ] [ 0.78787 0.042337 0.22776 ] [ 0.793144 0.039016 0.726157 ] [ 0.043825 0.210485 0.271242 ] [ 0.446122 0.226122 0.022696 ] [ 0.049633 0.205445 0.768923 ] [ 0.454529 0.208336 0.519943 ] [ 0.946122 0.273878 0.022696 ] [ 0.954529 0.291664 0.519943 ] [ 0.549633 0.294555 0.768923 ] [ 0.543825 0.289515 0.271242 ] [ 0.223017 0.459149 0.972483 ] [ 0.28787 0.457663 0.22776 ] [ 0.209188 0.458883 0.476771 ] [ 0.293144 0.460984 0.726157 ] [ 0.95484 0.442437 0.877987 ] [ 0.958777 0.454431 0.395834 ] [ 0.538177 0.453012 0.147495 ] [ 0.540882 0.45502 0.644513 ] [ 0.461823 0.546988 0.852505 ] [ 0.459118 0.54498 0.355487 ] [ 0.04516 0.557563 0.122013 ] [ 0.041223 0.545569 0.604166 ] [ 0.776983 0.540851 0.027517 ] [ 0.71213 0.542337 0.77224 ] [ 0.790812 0.541117 0.523229 ] [ 0.706856 0.539016 0.273843 ] [ 0.450367 0.705445 0.231077 ] [ 0.456175 0.710485 0.728758 ] [ 0.053878 0.726122 0.977304 ] [ 0.045471 0.708336 0.480057 ] [ 0.950367 0.794555 0.231077 ] [ 0.553878 0.773878 0.977304 ] [ 0.956175 0.789515 0.728758 ] [ 0.545471 0.791664 0.480057 ] [ 0.276983 0.959149 0.027517 ] [ 0.206856 0.960984 0.273843 ] [ 0.21213 0.957663 0.77224 ] [ 0.290812 0.958883 0.523229 ] [ 0.54516 0.942437 0.122013 ] [ 0.961823 0.953012 0.852505 ] [ 0.541223 0.954431 0.604166 ] [ 0.959118 0.95502 0.355487 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.308169917 "source-unit" "angstrom" } "b" { "source-value" 13.27304672 "source-unit" "angstrom" } "c" { "source-value" 26.566528583 "source-unit" "angstrom" } "beta" { "source-value" 90.5740863163 "source-unit" "degree" } }