{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.272616 0.75 0.583165 ] [ 0.784937 0.25 0.075004 ] [ 0.727384 0.25 0.416835 ] [ 0.215063 0.75 0.924996 ] [ 0.226581 0.75 0.238366 ] [ 0.773419 0.25 0.761634 ] [ 0.745825 0.75 0.573381 ] [ 0.668434 0.75 0.871974 ] [ 0.331566 0.25 0.128026 ] [ 0.254175 0.25 0.426619 ] [ 0.784634 0.75 0.272572 ] [ 0.215366 0.25 0.727428 ] [ 0.122504 0.465592 0.737959 ] [ 0.877496 0.965592 0.262041 ] [ 0.122504 0.034408 0.737959 ] [ 0.877496 0.534408 0.262041 ] [ 0.598835 0.968644 0.896206 ] [ 0.598835 0.531356 0.896206 ] [ 0.401165 0.468644 0.103794 ] [ 0.401165 0.031356 0.103794 ] [ 0.191796 0.25 0.182881 ] [ 0.808204 0.75 0.817119 ] [ 0.390393 0.25 0.70234 ] [ 0.609607 0.75 0.29766 ] [ 0.135183 0.25 0.490402 ] [ 0.864817 0.75 0.509598 ] [ 0.320923 0.032443 0.397121 ] [ 0.679077 0.532443 0.602879 ] [ 0.679077 0.967557 0.602879 ] [ 0.320923 0.467557 0.397121 ] [ 0.986447 0.75 0.073532 ] [ 0.013553 0.25 0.926468 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.72668337311 "source-unit" "angstrom" } "b" { "source-value" 5.17955656 "source-unit" "angstrom" } "c" { "source-value" 13.3354563706 "source-unit" "angstrom" } "beta" { "source-value" 102.501010892 "source-unit" "degree" } }