{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.835248 0 0.168526 ] [ 0.664752 0.5 0.831474 ] [ 0 0.5 0.5 ] [ 0.335248 0.5 0.168526 ] [ 0.164752 0 0.831474 ] [ 0.5 0 0.5 ] [ 0.817751 0 0.68494 ] [ 0.682249 0.5 0.31506 ] [ 0 0.5 0 ] [ 0.317751 0.5 0.68494 ] [ 0.182249 0 0.31506 ] [ 0.5 0 0 ] [ 0.081124 0.245956 0.173242 ] [ 0.75 0.75 0.5 ] [ 0.081124 0.754044 0.173242 ] [ 0.75 0.25 0.5 ] [ 0.918876 0.754044 0.826758 ] [ 0.833034 0.5 0.160105 ] [ 0.918876 0.245956 0.826758 ] [ 0.666966 0 0.839895 ] [ 0.581124 0.745956 0.173242 ] [ 0.25 0.25 0.5 ] [ 0.581124 0.254044 0.173242 ] [ 0.25 0.75 0.5 ] [ 0.418876 0.254044 0.826758 ] [ 0.333034 0 0.160105 ] [ 0.418876 0.745956 0.826758 ] [ 0.166966 0.5 0.839895 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.0914043631 "source-unit" "angstrom" } "b" { "source-value" 5.68510379488 "source-unit" "angstrom" } "c" { "source-value" 7.0276246084 "source-unit" "angstrom" } "beta" { "source-value" 91.7623161101 "source-unit" "degree" } }