{ "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" [ [ 0.009789 0.691052 0.64758 ] [ 0.998399 0.750035 0.832629 ] [ 0.990211 0.191052 0.35242 ] [ 0.001601 0.250035 0.167371 ] [ 0.885316 0.693401 0.118364 ] [ 0.825466 0.81811 0.024375 ] [ 0.114684 0.193401 0.881636 ] [ 0.174534 0.31811 0.975625 ] [ 0.166244 0.812483 0.367632 ] [ 0.161616 0.678932 0.374053 ] [ 0.833756 0.312483 0.632368 ] [ 0.838384 0.178932 0.625947 ] [ 0.645106 0.696738 0.336557 ] [ 0.432164 0.749892 0.333258 ] [ 0.354894 0.196738 0.663443 ] [ 0.567836 0.249892 0.666742 ] [ 0.281832 0.763951 0.811167 ] [ 0.462229 0.755564 0.007161 ] [ 0.718168 0.263951 0.188833 ] [ 0.537771 0.255564 0.992839 ] [ 0.625668 0.63406 0.652838 ] [ 0.500633 0.678471 0.793988 ] [ 0.374332 0.13406 0.347162 ] [ 0.499367 0.178471 0.206012 ] [ 0.167206 0.458915 0.47753 ] [ 0.388728 0.508083 0.596532 ] [ 0.357156 0.358824 0.594523 ] [ 0.832794 0.958915 0.52247 ] [ 0.642844 0.858824 0.405477 ] [ 0.611272 0.008083 0.403468 ] [ 0.946373 0.493212 0.973007 ] [ 0.688155 0.532797 0.8626 ] [ 0.772355 0.447085 0.062452 ] [ 0.227645 0.947085 0.937548 ] [ 0.053627 0.993212 0.026993 ] [ 0.311845 0.032797 0.1374 ] [ 0.223015 0.518245 0.016936 ] [ 0.776985 0.018245 0.983064 ] [ 0.864449 0.552651 0.419699 ] [ 0.135551 0.052651 0.580301 ] [ 0.043936 0.763146 0.721343 ] [ 0.956064 0.263146 0.278657 ] [ 0.899818 0.74643 0.021619 ] [ 0.100182 0.24643 0.978381 ] [ 0.250584 0.745551 0.410297 ] [ 0.749416 0.245551 0.589703 ] [ 0.559453 0.766368 0.303146 ] [ 0.440547 0.266368 0.696854 ] [ 0.431669 0.769201 0.870173 ] [ 0.568331 0.269201 0.129827 ] [ 0.551999 0.602745 0.731531 ] [ 0.448001 0.102745 0.268469 ] [ 0.311487 0.442349 0.515944 ] [ 0.688513 0.942349 0.484056 ] [ 0.794024 0.467852 0.943084 ] [ 0.205976 0.967852 0.056916 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "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" 7.16129132158 "source-unit" "angstrom" } "b" { "source-value" 11.5968947095 "source-unit" "angstrom" } "c" { "source-value" 7.45465362843 "source-unit" "angstrom" } "beta" { "source-value" 109.122740775 "source-unit" "degree" } }