{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.230994 0.535122 0.730779 ] [ 0.275892 0.142867 0.618814 ] [ 0.261065 0.779103 0.120193 ] [ 0.293232 0.378568 0.215444 ] [ 0.706768 0.878568 0.784556 ] [ 0.738935 0.279103 0.879807 ] [ 0.724108 0.642867 0.381186 ] [ 0.769006 0.035122 0.269221 ] [ 0.194838 0.847633 0.542811 ] [ 0.215198 0.073018 0.034535 ] [ 0.784802 0.573018 0.965465 ] [ 0.805162 0.347633 0.457189 ] [ 0.041893 0.698931 0.886498 ] [ 0.049838 0.42859 0.97885 ] [ 0.028932 0.506918 0.500628 ] [ 0.101834 0.155976 0.847296 ] [ 0.101897 0.241538 0.389552 ] [ 0.094269 0.768794 0.349879 ] [ 0.196311 0.922453 0.749283 ] [ 0.218537 0.00365 0.244393 ] [ 0.397408 0.334005 0.721567 ] [ 0.393563 0.589716 0.216559 ] [ 0.430404 0.699289 0.605542 ] [ 0.514991 0.704912 0.902126 ] [ 0.502687 0.961779 0.538931 ] [ 0.511283 0.440194 0.988011 ] [ 0.488717 0.940194 0.011989 ] [ 0.497313 0.461779 0.461069 ] [ 0.485009 0.204912 0.097874 ] [ 0.569596 0.199289 0.394458 ] [ 0.606437 0.089716 0.783441 ] [ 0.602592 0.834005 0.278433 ] [ 0.781463 0.50365 0.755607 ] [ 0.803689 0.422453 0.250717 ] [ 0.905731 0.268794 0.650121 ] [ 0.898103 0.741538 0.610448 ] [ 0.898166 0.655976 0.152704 ] [ 0.971068 0.006918 0.499372 ] [ 0.950162 0.92859 0.02115 ] [ 0.958107 0.198931 0.113502 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.29198342 "source-unit" "angstrom" } "b" { "source-value" 14.21327641 "source-unit" "angstrom" } "c" { "source-value" 12.46936528 "source-unit" "angstrom" } "beta" { "source-value" 92.56435632 "source-unit" "degree" } }