{ "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" [ [ 0.053456 0.946438 0.257505 ] [ 0.291395 0.40234 0.712333 ] [ 0.561249 0.361448 0.360689 ] [ 0.193515 0.030604 0.371451 ] [ 0.210635 0.136668 0.784659 ] [ 0.291395 0.09766 0.212333 ] [ 0.438751 0.861448 0.139311 ] [ 0.935542 0.098715 0.144582 ] [ 0.935542 0.401285 0.644582 ] [ 0.552623 0.011037 0.258134 ] [ 0.615684 0.6323 0.472244 ] [ 0.015125 0.457358 0.066124 ] [ 0.708605 0.90234 0.787667 ] [ 0.441886 0.509756 0.933641 ] [ 0.210635 0.363332 0.284659 ] [ 0.708605 0.59766 0.287667 ] [ 0.906315 0.629317 0.532937 ] [ 0.558114 0.490244 0.066359 ] [ 0.906315 0.870683 0.032937 ] [ 0.015125 0.042642 0.566124 ] [ 0.837628 0.444976 0.390148 ] [ 0.064458 0.598715 0.355418 ] [ 0.093685 0.370683 0.467063 ] [ 0.70385 0.947907 0.384386 ] [ 0.093685 0.129317 0.967063 ] [ 0.193515 0.469396 0.871451 ] [ 0.384316 0.1323 0.027756 ] [ 0.053456 0.553562 0.757505 ] [ 0.064458 0.901285 0.855418 ] [ 0.789365 0.863332 0.215341 ] [ 0.70385 0.552093 0.884386 ] [ 0.806485 0.969396 0.628549 ] [ 0.341415 0.516225 0.391815 ] [ 0.29615 0.052093 0.615614 ] [ 0.552623 0.488963 0.758134 ] [ 0.615684 0.8677 0.972244 ] [ 0.384316 0.3677 0.527756 ] [ 0.162372 0.944976 0.109852 ] [ 0.806485 0.530604 0.128549 ] [ 0.438751 0.638552 0.639311 ] [ 0.341415 0.983775 0.891815 ] [ 0.658585 0.483775 0.608185 ] [ 0.558114 0.009756 0.566359 ] [ 0.946544 0.053562 0.742495 ] [ 0.162372 0.555024 0.609852 ] [ 0.447377 0.511037 0.241866 ] [ 0.561249 0.138552 0.860689 ] [ 0.837628 0.055024 0.890148 ] [ 0.441886 0.990244 0.433641 ] [ 0.789365 0.636668 0.715341 ] [ 0.658585 0.016225 0.108185 ] [ 0.946544 0.446438 0.242495 ] [ 0.447377 0.988963 0.741866 ] [ 0.984875 0.542642 0.933876 ] [ 0.984875 0.957358 0.433876 ] [ 0.29615 0.447907 0.115614 ] [ 0.388767 0.104623 0.32416 ] [ 0.224177 0.816366 0.698655 ] [ 0.491647 0.762238 0.345956 ] [ 0.013791 0.706881 0.159441 ] [ 0.388767 0.395377 0.82416 ] [ 0.825626 0.270845 0.979829 ] [ 0.986209 0.293119 0.840559 ] [ 0.508353 0.237762 0.654044 ] [ 0.716215 0.227506 0.701786 ] [ 0.611233 0.895377 0.67584 ] [ 0.491647 0.737762 0.845956 ] [ 0.886603 0.641133 0.826325 ] [ 0.759603 0.514343 0.007485 ] [ 0.283785 0.772494 0.298214 ] [ 0.240397 0.485657 0.992515 ] [ 0.343139 0.789052 0.52366 ] [ 0.656861 0.210948 0.47634 ] [ 0.343139 0.710948 0.02366 ] [ 0.508353 0.262238 0.154044 ] [ 0.770091 0.255914 0.542536 ] [ 0.886603 0.858867 0.326325 ] [ 0.283785 0.727506 0.798214 ] [ 0.174374 0.770845 0.520171 ] [ 0.611233 0.604623 0.17584 ] [ 0.775823 0.183634 0.301345 ] [ 0.113397 0.141133 0.673675 ] [ 0.229909 0.744086 0.457464 ] [ 0.825626 0.229155 0.479829 ] [ 0.986209 0.206881 0.340559 ] [ 0.759603 0.985657 0.507485 ] [ 0.174374 0.729155 0.020171 ] [ 0.240397 0.014343 0.492515 ] [ 0.229909 0.755914 0.957464 ] [ 0.656861 0.289052 0.97634 ] [ 0.013791 0.793119 0.659441 ] [ 0.775823 0.316366 0.801345 ] [ 0.716215 0.272494 0.201786 ] [ 0.113397 0.358867 0.173675 ] [ 0.770091 0.244086 0.042536 ] [ 0.224177 0.683634 0.198655 ] [ 0.508502 0.706594 0.39425 ] [ 0.706606 0.247298 0.328627 ] [ 0.023383 0.004111 0.660188 ] [ 0.267579 0.723248 0.248513 ] [ 0.296816 0.520739 0.801064 ] [ 0.937499 0.762228 0.184769 ] [ 0.937499 0.737772 0.684769 ] [ 0.200091 0.790826 0.817264 ] [ 0.792293 0.978672 0.30414 ] [ 0.585993 0.722971 0.211024 ] [ 0.639411 0.803393 0.637013 ] [ 0.023383 0.495889 0.160188 ] [ 0.095065 0.264313 0.709509 ] [ 0.703184 0.020739 0.698936 ] [ 0.732421 0.223248 0.251487 ] [ 0.293394 0.752702 0.671373 ] [ 0.207707 0.478672 0.19586 ] [ 0.521855 0.028031 0.657716 ] [ 0.508502 0.793406 0.89425 ] [ 0.414007 0.222971 0.288976 ] [ 0.414007 0.277029 0.788976 ] [ 0.868096 0.773481 0.367914 ] [ 0.614324 0.185607 0.179805 ] [ 0.639411 0.696607 0.137013 ] [ 0.062501 0.237772 0.815231 ] [ 0.904935 0.764313 0.790491 ] [ 0.792293 0.521328 0.80414 ] [ 0.385676 0.685607 0.320195 ] [ 0.904935 0.735687 0.290491 ] [ 0.296816 0.979261 0.301064 ] [ 0.799909 0.209174 0.182736 ] [ 0.062501 0.262228 0.315231 ] [ 0.478145 0.971969 0.342284 ] [ 0.385676 0.814393 0.820195 ] [ 0.293394 0.747298 0.171373 ] [ 0.430534 0.297016 0.677839 ] [ 0.095065 0.235687 0.209509 ] [ 0.706606 0.252702 0.828627 ] [ 0.131904 0.273481 0.132086 ] [ 0.799909 0.290826 0.682736 ] [ 0.992414 0.772974 0.111966 ] [ 0.879501 0.27647 0.314169 ] [ 0.491498 0.206594 0.10575 ] [ 0.007586 0.272974 0.388034 ] [ 0.879501 0.22353 0.814169 ] [ 0.360589 0.303393 0.862987 ] [ 0.992414 0.727026 0.611966 ] [ 0.521855 0.471969 0.157716 ] [ 0.200091 0.709174 0.317264 ] [ 0.703184 0.479261 0.198936 ] [ 0.585993 0.777029 0.711024 ] [ 0.976617 0.995889 0.339812 ] [ 0.569466 0.702984 0.322161 ] [ 0.360589 0.196607 0.362987 ] [ 0.120499 0.77647 0.185831 ] [ 0.732421 0.276752 0.751487 ] [ 0.267579 0.776752 0.748513 ] [ 0.614324 0.314393 0.679805 ] [ 0.131904 0.226519 0.632086 ] [ 0.478145 0.528031 0.842284 ] [ 0.120499 0.72353 0.685831 ] [ 0.491498 0.293406 0.60575 ] [ 0.207707 0.021328 0.69586 ] [ 0.569466 0.797016 0.822161 ] [ 0.976617 0.504111 0.839812 ] [ 0.868096 0.726519 0.867914 ] [ 0.430534 0.202984 0.177839 ] [ 0.007586 0.227026 0.888034 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 14.73044298 "source-unit" "angstrom" } "b" { "source-value" 8.00023308 "source-unit" "angstrom" } "c" { "source-value" 33.15616075 "source-unit" "angstrom" } "beta" { "source-value" 103.56438493 "source-unit" "degree" } }