{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1cn" } "basis-atom-coordinates" { "source-value" [ [ 0.831806 0.321114 0.421112 ] [ 0.331806 0.678886 0.578888 ] [ 0.331806 0.821114 0.078888 ] [ 0.831806 0.178886 0.921112 ] [ 0.228466 0.869858 0.556904 ] [ 0.652625 0.766795 0.113465 ] [ 0.912684 0.519799 0.397503 ] [ 0.975282 0.138121 0.614479 ] [ 0.652625 0.733205 0.613465 ] [ 0.702102 0.482671 0.506017 ] [ 0.28031 0.114081 0.381861 ] [ 0.78031 0.885919 0.618139 ] [ 0.85891 0.522922 0.937558 ] [ 0.634116 0.468575 0.092844 ] [ 0.412684 0.480201 0.602497 ] [ 0.475282 0.638121 0.885521 ] [ 0.912684 0.980201 0.897503 ] [ 0.475282 0.861879 0.385521 ] [ 0.390565 0.771182 0.258852 ] [ 0.152625 0.233205 0.886535 ] [ 0.997113 0.60903 0.270151 ] [ 0.228466 0.630142 0.056904 ] [ 0.28031 0.385919 0.881861 ] [ 0.497113 0.10903 0.229849 ] [ 0.202102 0.517329 0.493983 ] [ 0.35891 0.477078 0.062442 ] [ 0.975282 0.361879 0.114479 ] [ 0.768288 0.567723 0.640029 ] [ 0.268288 0.432277 0.359971 ] [ 0.983016 0.515784 0.730906 ] [ 0.029153 0.530967 0.128366 ] [ 0.890565 0.228818 0.741148 ] [ 0.983016 0.984216 0.230906 ] [ 0.63392 0.623087 0.312836 ] [ 0.85891 0.977078 0.437558 ] [ 0.497113 0.39097 0.729849 ] [ 0.768288 0.932277 0.140029 ] [ 0.529153 0.030967 0.371634 ] [ 0.997113 0.89097 0.770151 ] [ 0.35891 0.022922 0.562442 ] [ 0.570604 0.708667 0.445951 ] [ 0.202102 0.982671 0.993983 ] [ 0.070604 0.291333 0.554049 ] [ 0.134116 0.531425 0.907156 ] [ 0.529153 0.469033 0.871634 ] [ 0.13392 0.123087 0.187164 ] [ 0.890565 0.271182 0.241148 ] [ 0.483016 0.015784 0.769094 ] [ 0.78031 0.614081 0.118139 ] [ 0.728466 0.369858 0.943096 ] [ 0.634116 0.031425 0.592844 ] [ 0.702102 0.017329 0.006017 ] [ 0.63392 0.876913 0.812836 ] [ 0.412684 0.019799 0.102497 ] [ 0.570604 0.791333 0.945951 ] [ 0.728466 0.130142 0.443096 ] [ 0.390565 0.728818 0.758852 ] [ 0.483016 0.484216 0.269094 ] [ 0.070604 0.208667 0.054049 ] [ 0.134116 0.968575 0.407156 ] [ 0.029153 0.969033 0.628366 ] [ 0.268288 0.067723 0.859971 ] [ 0.13392 0.376913 0.687164 ] [ 0.152625 0.266795 0.386535 ] [ 0.297025 0.540614 0.454617 ] [ 0.460762 0.896259 0.323517 ] [ 0.039331 0.099812 0.147443 ] [ 0.454866 0.522221 0.327792 ] [ 0.413396 0.845143 0.251964 ] [ 0.003311 0.351782 0.571923 ] [ 0.797025 0.040614 0.045383 ] [ 0.077766 0.464014 0.9097 ] [ 0.003311 0.148218 0.071923 ] [ 0.086853 0.203941 0.397959 ] [ 0.97337 0.535025 0.264022 ] [ 0.491377 0.991113 0.31572 ] [ 0.925399 0.484321 0.335826 ] [ 0.503311 0.648218 0.428077 ] [ 0.577766 0.964014 0.5903 ] [ 0.430657 0.709408 0.084668 ] [ 0.849547 0.373048 0.929722 ] [ 0.954866 0.477779 0.672208 ] [ 0.086853 0.296059 0.897959 ] [ 0.333863 0.007105 0.879223 ] [ 0.922478 0.040932 0.426988 ] [ 0.913396 0.345143 0.248036 ] [ 0.895947 0.111259 0.828641 ] [ 0.881353 0.38092 0.520305 ] [ 0.97337 0.964975 0.764022 ] [ 0.425399 0.984321 0.164174 ] [ 0.849547 0.126952 0.429722 ] [ 0.954866 0.022221 0.172208 ] [ 0.430657 0.790592 0.584668 ] [ 0.454866 0.977779 0.827792 ] [ 0.960762 0.396259 0.176483 ] [ 0.381353 0.88092 0.979695 ] [ 0.586853 0.703941 0.102041 ] [ 0.539331 0.599812 0.352557 ] [ 0.659399 0.617783 0.104608 ] [ 0.913396 0.154857 0.748036 ] [ 0.922478 0.459068 0.926988 ] [ 0.47337 0.464975 0.735978 ] [ 0.960762 0.103741 0.676483 ] [ 0.991377 0.008887 0.68428 ] [ 0.425399 0.515679 0.664174 ] [ 0.159399 0.117783 0.395392 ] [ 0.925399 0.015679 0.835826 ] [ 0.159399 0.382217 0.895392 ] [ 0.586853 0.796059 0.602041 ] [ 0.930657 0.290592 0.915332 ] [ 0.349547 0.626952 0.070278 ] [ 0.991377 0.491113 0.18428 ] [ 0.577766 0.535986 0.0903 ] [ 0.077766 0.035986 0.4097 ] [ 0.381353 0.61908 0.479695 ] [ 0.659399 0.882217 0.604608 ] [ 0.47337 0.035025 0.235978 ] [ 0.395947 0.611259 0.671359 ] [ 0.833863 0.507105 0.620777 ] [ 0.833863 0.992895 0.120777 ] [ 0.422478 0.959068 0.573012 ] [ 0.460762 0.603741 0.823517 ] [ 0.797025 0.459386 0.545383 ] [ 0.881353 0.11908 0.020305 ] [ 0.349547 0.873048 0.570278 ] [ 0.895947 0.388741 0.328641 ] [ 0.503311 0.851782 0.928077 ] [ 0.422478 0.540932 0.073012 ] [ 0.539331 0.900188 0.852557 ] [ 0.491377 0.508887 0.81572 ] [ 0.413396 0.654857 0.751964 ] [ 0.039331 0.400188 0.647443 ] [ 0.333863 0.492895 0.379223 ] [ 0.395947 0.888741 0.171359 ] [ 0.930657 0.209408 0.415332 ] [ 0.297025 0.959386 0.954617 ] [ 0.000816 0.762389 0.959139 ] [ 0.000816 0.737611 0.459139 ] [ 0.500816 0.237611 0.040861 ] [ 0.500816 0.262389 0.540861 ] [ 0.644112 0.184073 0.923891 ] [ 0.144112 0.815927 0.076109 ] [ 0.144112 0.684073 0.576109 ] [ 0.644112 0.315927 0.423891 ] [ 0.061182 0.718166 0.673257 ] [ 0.561182 0.218166 0.826743 ] [ 0.327929 0.293831 0.162178 ] [ 0.061182 0.781834 0.173257 ] [ 0.327929 0.206169 0.662178 ] [ 0.827929 0.793831 0.337822 ] [ 0.827929 0.706169 0.837822 ] [ 0.561182 0.281834 0.326743 ] ] } "species" { "source-value" [ "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" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "N" "N" "N" "N" "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" 8.8355662 "source-unit" "angstrom" } "b" { "source-value" 14.40295167 "source-unit" "angstrom" } "c" { "source-value" 15.47940222 "source-unit" "angstrom" } }