{ "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" [ [ 0.878135 0.455999 0.139309 ] [ 0.878135 0.044001 0.639309 ] [ 0.121865 0.544001 0.860691 ] [ 0.121865 0.955999 0.360691 ] [ 0.187803 0.385974 0.301442 ] [ 0.187803 0.114026 0.801442 ] [ 0.812197 0.614026 0.698558 ] [ 0.812197 0.885974 0.198558 ] [ 0.957621 0.369221 0.338491 ] [ 0.957621 0.130779 0.838491 ] [ 0.042379 0.630779 0.661509 ] [ 0.042379 0.869221 0.161509 ] [ 0.297918 0.292198 0.825429 ] [ 0.297918 0.207802 0.325429 ] [ 0.702082 0.707802 0.174571 ] [ 0.702082 0.792198 0.674571 ] [ 0.234609 0.378817 0.843753 ] [ 0.234609 0.121183 0.343753 ] [ 0.765391 0.621183 0.156247 ] [ 0.765391 0.878817 0.656247 ] [ 0.851286 0.313668 0.824013 ] [ 0.851286 0.186332 0.324013 ] [ 0.148714 0.686332 0.175987 ] [ 0.148714 0.813668 0.675987 ] [ 0.943626 0.402003 0.85254 ] [ 0.943626 0.097997 0.35254 ] [ 0.056374 0.597997 0.14746 ] [ 0.056374 0.902003 0.64746 ] [ 0.217886 0.115614 0.519939 ] [ 0.217886 0.384386 0.019939 ] [ 0.782114 0.884386 0.480061 ] [ 0.782114 0.615614 0.980061 ] [ 0.23631 0.157458 0.63498 ] [ 0.23631 0.342542 0.13498 ] [ 0.76369 0.842542 0.36502 ] [ 0.76369 0.657458 0.86502 ] [ 0.615856 0.355375 0.141888 ] [ 0.615856 0.144625 0.641888 ] [ 0.384144 0.644625 0.858112 ] [ 0.384144 0.855375 0.358112 ] [ 0.436006 0.367195 0.014298 ] [ 0.436006 0.132805 0.514298 ] [ 0.563994 0.632805 0.985702 ] [ 0.563994 0.867195 0.485702 ] [ 0.476352 0.318266 0.29402 ] [ 0.476352 0.181734 0.79402 ] [ 0.523648 0.681734 0.70598 ] [ 0.523648 0.818266 0.20598 ] [ 0.638755 0.311122 0.292105 ] [ 0.638755 0.188878 0.792105 ] [ 0.361245 0.688878 0.707895 ] [ 0.361245 0.811122 0.207895 ] [ 0.22104 0.418151 0.584111 ] [ 0.22104 0.081849 0.084111 ] [ 0.77896 0.581849 0.415889 ] [ 0.77896 0.918151 0.915889 ] [ 0.298586 0.098778 0.222821 ] [ 0.298586 0.401222 0.722821 ] [ 0.701414 0.901222 0.777179 ] [ 0.701414 0.598778 0.277179 ] [ 0.398556 0.447104 0.542644 ] [ 0.398556 0.052896 0.042644 ] [ 0.601444 0.552896 0.457356 ] [ 0.601444 0.947104 0.957356 ] [ 0.59046 0.467398 0.649689 ] [ 0.59046 0.032602 0.149689 ] [ 0.40954 0.532602 0.350311 ] [ 0.40954 0.967398 0.850311 ] [ 0.559306 0.421556 0.86318 ] [ 0.559306 0.078444 0.36318 ] [ 0.440694 0.578444 0.13682 ] [ 0.440694 0.921556 0.63682 ] [ 0.68736 0.07785 0.330387 ] [ 0.68736 0.42215 0.830387 ] [ 0.31264 0.92215 0.669613 ] [ 0.31264 0.57785 0.169613 ] [ 0.838447 0.461779 0.579902 ] [ 0.838447 0.038221 0.079902 ] [ 0.161553 0.538221 0.420098 ] [ 0.161553 0.961779 0.920098 ] [ 0.927203 0.425398 0.520649 ] [ 0.927203 0.074602 0.020649 ] [ 0.072797 0.574602 0.479351 ] [ 0.072797 0.925398 0.979351 ] [ 0.731419 0.247301 0.601469 ] [ 0.731419 0.252699 0.101469 ] [ 0.268581 0.752699 0.398531 ] [ 0.268581 0.747301 0.898531 ] [ 0.735339 0.357094 0.632687 ] [ 0.735339 0.142906 0.132687 ] [ 0.264661 0.642906 0.367313 ] [ 0.264661 0.857094 0.867313 ] [ 0.834137 0.299692 0.017089 ] [ 0.834137 0.200308 0.517089 ] [ 0.165863 0.700308 0.982911 ] [ 0.165863 0.799692 0.482911 ] [ 0.913877 0.224473 0.976042 ] [ 0.913877 0.275527 0.476042 ] [ 0.086123 0.775527 0.023958 ] [ 0.086123 0.724473 0.523958 ] [ 0.433641 0.156201 0.647253 ] [ 0.433641 0.343799 0.147253 ] [ 0.566359 0.843799 0.352747 ] [ 0.566359 0.656201 0.852747 ] [ 0.458354 0.431708 0.698655 ] [ 0.458354 0.068292 0.198655 ] [ 0.541646 0.568292 0.301345 ] [ 0.541646 0.931708 0.801345 ] [ 0.82539 0.329209 0.550775 ] [ 0.82539 0.170791 0.050775 ] [ 0.17461 0.670791 0.449225 ] [ 0.17461 0.829209 0.949225 ] [ 0.280294 0.149373 0.592468 ] [ 0.280294 0.350627 0.092468 ] [ 0.719706 0.850627 0.407532 ] [ 0.719706 0.649373 0.907532 ] [ 0.498749 0.140221 0.59739 ] [ 0.498749 0.359779 0.09739 ] [ 0.501251 0.859779 0.40261 ] [ 0.501251 0.640221 0.90261 ] [ 0.523271 0.319312 0.25301 ] [ 0.523271 0.180688 0.75301 ] [ 0.476729 0.680688 0.74699 ] [ 0.476729 0.819312 0.24699 ] [ 0.314135 0.420636 0.66565 ] [ 0.314135 0.079364 0.16565 ] [ 0.685865 0.579364 0.33435 ] [ 0.685865 0.920636 0.83435 ] [ 0.486838 0.057712 0.124886 ] [ 0.486838 0.442288 0.624886 ] [ 0.513162 0.942288 0.875114 ] [ 0.513162 0.557712 0.375114 ] [ 0.577304 0.066214 0.306425 ] [ 0.577304 0.433786 0.806425 ] [ 0.422696 0.933786 0.693575 ] [ 0.422696 0.566214 0.193575 ] [ 0.864702 0.088232 0.049034 ] [ 0.864702 0.411768 0.549034 ] [ 0.135298 0.911768 0.950966 ] [ 0.135298 0.588232 0.450966 ] [ 0.743147 0.311206 0.588138 ] [ 0.743147 0.188794 0.088138 ] [ 0.256853 0.688794 0.411862 ] [ 0.256853 0.811206 0.911862 ] [ 0.861689 0.236538 0.011972 ] [ 0.861689 0.263462 0.511972 ] [ 0.138311 0.763462 0.988028 ] [ 0.138311 0.736538 0.488028 ] [ 0.867601 0.552171 0.113282 ] [ 0.867601 0.947829 0.613282 ] [ 0.132399 0.447829 0.886718 ] [ 0.132399 0.052171 0.386718 ] [ 0.75753 0.392873 0.056347 ] [ 0.75753 0.107127 0.556347 ] [ 0.24247 0.607127 0.943653 ] [ 0.24247 0.892873 0.443653 ] [ 0.047067 0.420686 0.179049 ] [ 0.047067 0.079314 0.679049 ] [ 0.952933 0.579314 0.820951 ] [ 0.952933 0.920686 0.320951 ] [ 0.091979 0.32883 0.33294 ] [ 0.091979 0.17117 0.83294 ] [ 0.908021 0.67117 0.66706 ] [ 0.908021 0.82883 0.16706 ] [ 0.264912 0.463004 0.37788 ] [ 0.264912 0.036996 0.87788 ] [ 0.735088 0.536996 0.62212 ] [ 0.735088 0.963004 0.12212 ] [ 0.280228 0.322573 0.28737 ] [ 0.280228 0.177427 0.78737 ] [ 0.719772 0.677427 0.71263 ] [ 0.719772 0.822573 0.21263 ] [ 0.895216 0.450975 0.253103 ] [ 0.895216 0.049025 0.753103 ] [ 0.104784 0.549025 0.746897 ] [ 0.104784 0.950975 0.246897 ] [ 0.831056 0.198172 0.792889 ] [ 0.831056 0.301828 0.292889 ] [ 0.168944 0.801828 0.207111 ] [ 0.168944 0.698172 0.707111 ] [ 0.028107 0.094132 0.950348 ] [ 0.028107 0.405868 0.450348 ] [ 0.971893 0.905868 0.049652 ] [ 0.971893 0.594132 0.549652 ] [ 0.319124 0.355427 0.843577 ] [ 0.319124 0.144573 0.343577 ] [ 0.680876 0.644573 0.156423 ] [ 0.680876 0.855427 0.656423 ] [ 0.848603 0.376833 0.836951 ] [ 0.848603 0.123167 0.336951 ] [ 0.151397 0.623167 0.163049 ] [ 0.151397 0.876833 0.663049 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 10.83694019 "source-unit" "angstrom" } "b" { "source-value" 15.25978347 "source-unit" "angstrom" } "c" { "source-value" 15.28647261 "source-unit" "angstrom" } "beta" { "source-value" 127.19516034 "source-unit" "degree" } }