{ "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" [ [ 0.282661 0.25 0.492856 ] [ 0.717339 0.75 0.507144 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.482841 0.75 0.989575 ] [ 0.517159 0.25 0.010425 ] [ 0.368312 0.495303 0.142947 ] [ 0.631688 0.995303 0.857053 ] [ 0.631688 0.504697 0.857053 ] [ 0.368312 0.004697 0.142947 ] [ 0.025835 0.25 0.789263 ] [ 0.974165 0.75 0.210737 ] [ 0.204452 0.75 0.487399 ] [ 0.795548 0.25 0.512601 ] ] } "species" { "source-value" [ "Ba" "Ba" "Pd" "Pd" "Pd" "Pd" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.79121926839 "source-unit" "angstrom" } "b" { "source-value" 6.90163053 "source-unit" "angstrom" } "c" { "source-value" 7.33041612793 "source-unit" "angstrom" } "beta" { "source-value" 110.120077761 "source-unit" "degree" } }