{ "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" [ [ 0.192642 0.137065 0.990487 ] [ 0.807358 0.637065 0.509513 ] [ 0.807358 0.862935 0.009513 ] [ 0.192642 0.362935 0.490487 ] [ 0.003073 0.218777 0.840716 ] [ 0.996927 0.718777 0.659284 ] [ 0.996927 0.781223 0.159284 ] [ 0.003073 0.281223 0.340716 ] [ 0.307871 0.191488 0.814344 ] [ 0.692129 0.691488 0.685656 ] [ 0.692129 0.808512 0.185656 ] [ 0.307871 0.308512 0.314344 ] [ 0.271469 0.918342 0.888732 ] [ 0.728531 0.418342 0.611268 ] [ 0.728531 0.081658 0.111268 ] [ 0.271469 0.581658 0.388732 ] [ 0.349449 0.947115 0.673831 ] [ 0.650551 0.447115 0.826169 ] [ 0.650551 0.052885 0.326169 ] [ 0.349449 0.552885 0.173831 ] [ 0.046096 0.973496 0.701196 ] [ 0.953904 0.473496 0.798804 ] [ 0.953904 0.026504 0.298804 ] [ 0.046096 0.526504 0.201196 ] [ 0.127246 0.04496 0.932144 ] [ 0.872754 0.54496 0.567856 ] [ 0.872754 0.95504 0.067856 ] [ 0.127246 0.45504 0.432144 ] [ 0.097812 0.059894 0.067181 ] [ 0.902188 0.559894 0.432819 ] [ 0.902188 0.940106 0.932819 ] [ 0.097812 0.440106 0.567181 ] [ 0.220077 0.191388 0.161719 ] [ 0.779923 0.691388 0.338281 ] [ 0.779923 0.808612 0.838281 ] [ 0.220077 0.308612 0.661719 ] [ 0.377723 0.141655 0.172652 ] [ 0.622277 0.641655 0.327348 ] [ 0.622277 0.858345 0.827348 ] [ 0.377723 0.358345 0.672652 ] [ 0.450627 0.922747 0.069665 ] [ 0.549373 0.422747 0.430335 ] [ 0.549373 0.077253 0.930335 ] [ 0.450627 0.577253 0.569665 ] [ 0.340735 0.985255 0.039749 ] [ 0.659265 0.485255 0.460251 ] [ 0.659265 0.014745 0.960251 ] [ 0.340735 0.514745 0.539749 ] [ 0.242662 0.823137 0.848113 ] [ 0.757338 0.323137 0.651887 ] [ 0.757338 0.176863 0.151887 ] [ 0.242662 0.676863 0.348113 ] [ 0.177892 0.840308 0.972525 ] [ 0.822108 0.340308 0.527475 ] [ 0.822108 0.159692 0.027475 ] [ 0.177892 0.659692 0.472525 ] [ 0.312927 0.139752 0.900883 ] [ 0.687073 0.639752 0.599117 ] [ 0.687073 0.860248 0.099117 ] [ 0.312927 0.360248 0.400883 ] [ 0.024085 0.173473 0.942721 ] [ 0.975915 0.673473 0.557279 ] [ 0.975915 0.826527 0.057279 ] [ 0.024085 0.326527 0.442721 ] [ 0.149471 0.231395 0.779696 ] [ 0.850529 0.731395 0.720304 ] [ 0.850529 0.768605 0.220304 ] [ 0.149471 0.268605 0.279696 ] [ 0.164787 0.068809 0.007105 ] [ 0.835213 0.568809 0.492895 ] [ 0.835213 0.931191 0.992895 ] [ 0.164787 0.431191 0.507105 ] [ 0.271975 0.159436 0.12509 ] [ 0.728025 0.659436 0.37491 ] [ 0.728025 0.840564 0.87491 ] [ 0.271975 0.340564 0.62509 ] [ 0.107208 0.956734 0.837115 ] [ 0.892792 0.456734 0.662885 ] [ 0.892792 0.043266 0.162885 ] [ 0.107208 0.543266 0.337115 ] [ 0.392443 0.917432 0.79903 ] [ 0.607557 0.417432 0.70097 ] [ 0.607557 0.082568 0.20097 ] [ 0.392443 0.582568 0.29903 ] [ 0.169619 0.970289 0.617789 ] [ 0.830381 0.470289 0.882211 ] [ 0.830381 0.029711 0.382211 ] [ 0.169619 0.529711 0.117789 ] [ 0.348212 0.943068 0.022666 ] [ 0.651788 0.443068 0.477334 ] [ 0.651788 0.056932 0.977334 ] [ 0.348212 0.556932 0.522666 ] [ 0.246617 0.851125 0.914917 ] [ 0.753383 0.351125 0.585083 ] [ 0.753383 0.148875 0.085083 ] [ 0.246617 0.648875 0.414917 ] [ 0.801521 0.20074 0.70848 ] [ 0.198479 0.70074 0.79152 ] [ 0.198479 0.79926 0.29152 ] [ 0.801521 0.29926 0.20848 ] [ 0.933855 0.293986 0.896996 ] [ 0.066145 0.793986 0.603004 ] [ 0.066145 0.706014 0.103004 ] [ 0.933855 0.206014 0.396996 ] [ 0.500467 0.244353 0.873459 ] [ 0.499533 0.744353 0.626541 ] [ 0.499533 0.755647 0.126541 ] [ 0.500467 0.255647 0.373459 ] [ 0.352624 0.161773 0.663176 ] [ 0.647376 0.661773 0.836824 ] [ 0.647376 0.838227 0.336824 ] [ 0.352624 0.338227 0.163176 ] [ 0.404654 0.892909 0.554053 ] [ 0.595346 0.392909 0.945947 ] [ 0.595346 0.107091 0.445947 ] [ 0.404654 0.607091 0.054053 ] [ 0.508677 0.010931 0.670383 ] [ 0.491323 0.510931 0.829617 ] [ 0.491323 0.989069 0.329617 ] [ 0.508677 0.489069 0.170383 ] [ 0.844742 0.928687 0.620954 ] [ 0.155258 0.428687 0.879046 ] [ 0.155258 0.071313 0.379046 ] [ 0.844742 0.571313 0.120954 ] [ 0.954257 0.05295 0.693229 ] [ 0.045743 0.55295 0.806771 ] [ 0.045743 0.94705 0.306771 ] [ 0.954257 0.44705 0.193229 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.45642317 "source-unit" "angstrom" } "b" { "source-value" 23.62587467 "source-unit" "angstrom" } "c" { "source-value" 11.66127017 "source-unit" "angstrom" } "beta" { "source-value" 104.4095651 "source-unit" "degree" } }