{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.917762 0.238553 0.930088 ] [ 0.319721 0.083739 0.972834 ] [ 0.475263 0.021077 0.193198 ] [ 0.869889 0.267788 0.336573 ] [ 0.237213 0.1416 0.381049 ] [ 0.686488 0.405044 0.539506 ] [ 0.066113 0.252251 0.559872 ] [ 0.763467 0.348119 0.119309 ] [ 0.130019 0.205757 0.154254 ] [ 0.869981 0.794243 0.845746 ] [ 0.236533 0.651881 0.880691 ] [ 0.933887 0.747749 0.440128 ] [ 0.313512 0.594956 0.460494 ] [ 0.762787 0.8584 0.618951 ] [ 0.130111 0.732212 0.663427 ] [ 0.524737 0.978923 0.806802 ] [ 0.680279 0.916261 0.027166 ] [ 0.082238 0.761447 0.069912 ] [ 0.379601 0.044021 0.584887 ] [ 0.173867 0.138887 0.765028 ] [ 0.859535 0.354515 0.734436 ] [ 0.63047 0.45673 0.928888 ] [ 0.46433 0.545115 0.685269 ] [ 0.53567 0.454885 0.314731 ] [ 0.36953 0.54327 0.071112 ] [ 0.140465 0.645485 0.265564 ] [ 0.826133 0.861113 0.234972 ] [ 0.620399 0.955979 0.415113 ] [ 0.770148 0.138614 0.791933 ] [ 0.935415 0.139955 0.669293 ] [ 0.628468 0.198994 0.916019 ] [ 0.732198 0.046605 0.193056 ] [ 0.15108 0.996446 0.635146 ] [ 0.0506 0.064839 0.877045 ] [ 0.65746 0.192848 0.620011 ] [ 0.449346 0.18848 0.739127 ] [ 0.817195 0.22944 0.479594 ] [ 0.59733 0.124496 0.3308 ] [ 0.473636 0.122647 0.466467 ] [ 0.150075 0.046915 0.485169 ] [ 0.354794 0.28297 0.89006 ] [ 0.884457 0.179551 0.058868 ] [ 0.829321 0.460654 0.859691 ] [ 0.557933 0.106308 0.070782 ] [ 0.954521 0.440501 0.624275 ] [ 0.249189 0.043144 0.093046 ] [ 0.392756 0.306081 0.585994 ] [ 0.972301 0.366634 0.22086 ] [ 0.338351 0.192618 0.263331 ] [ 0.661854 0.317787 0.233359 ] [ 0.039174 0.131693 0.276511 ] [ 0.233998 0.352098 0.700624 ] [ 0.709093 0.504087 0.685448 ] [ 0.088414 0.360648 0.827199 ] [ 0.7596 0.464409 0.413816 ] [ 0.586492 0.573888 0.82126 ] [ 0.442227 0.387367 0.429277 ] [ 0.8128 0.726867 0.972991 ] [ 0.462325 0.613844 0.956272 ] [ 0.119599 0.320257 0.436444 ] [ 0.140167 0.535276 0.977783 ] [ 0.859833 0.464724 0.022217 ] [ 0.880401 0.679743 0.563556 ] [ 0.537675 0.386156 0.043728 ] [ 0.1872 0.273133 0.027009 ] [ 0.557773 0.612633 0.570723 ] [ 0.413508 0.426112 0.17874 ] [ 0.2404 0.535591 0.586184 ] [ 0.911586 0.639352 0.172801 ] [ 0.290907 0.495913 0.314552 ] [ 0.766002 0.647902 0.299376 ] [ 0.960826 0.868307 0.723489 ] [ 0.338146 0.682213 0.766641 ] [ 0.661649 0.807382 0.736669 ] [ 0.027699 0.633366 0.77914 ] [ 0.607244 0.693919 0.414006 ] [ 0.750811 0.956856 0.906954 ] [ 0.045479 0.559499 0.375725 ] [ 0.442067 0.893692 0.929218 ] [ 0.170679 0.539346 0.140309 ] [ 0.115543 0.820449 0.941132 ] [ 0.645206 0.71703 0.10994 ] [ 0.849925 0.953085 0.514831 ] [ 0.526364 0.877353 0.533533 ] [ 0.40267 0.875504 0.6692 ] [ 0.182805 0.77056 0.520406 ] [ 0.550654 0.81152 0.260873 ] [ 0.34254 0.807152 0.379989 ] [ 0.9494 0.935161 0.122955 ] [ 0.84892 0.003554 0.364854 ] [ 0.267802 0.953395 0.806944 ] [ 0.371532 0.801006 0.083981 ] [ 0.064585 0.860045 0.330707 ] [ 0.229852 0.861386 0.208067 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "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" "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" "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" 11.10640122 "source-unit" "angstrom" } "b" { "source-value" 11.18086394 "source-unit" "angstrom" } "c" { "source-value" 21.12025642 "source-unit" "angstrom" } "alpha" { "source-value" 99.29897941 "source-unit" "degree" } "beta" { "source-value" 100.50629513 "source-unit" "degree" } "gamma" { "source-value" 109.56803958 "source-unit" "degree" } }