{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.054355 0.5 0.763931 ] [ 0.955269 0.5 0.228054 ] [ 0.554355 0 0.763931 ] [ 0.455269 0 0.228054 ] [ 0.122215 0 0.092663 ] [ 0.179669 0 0.437897 ] [ 0.244927 0 0.771118 ] [ 0.764996 0 0.240416 ] [ 0.833664 0 0.562933 ] [ 0.875924 0 0.899958 ] [ 0.622215 0.5 0.092663 ] [ 0.679669 0.5 0.437897 ] [ 0.744927 0.5 0.771118 ] [ 0.264996 0.5 0.240416 ] [ 0.333664 0.5 0.562933 ] [ 0.375924 0.5 0.899958 ] [ 0.21213 0.5 0.425508 ] [ 0.766925 0 0.765729 ] [ 0.71213 0 0.425508 ] [ 0.266925 0.5 0.765729 ] [ 0.081673 0 0.293452 ] [ 0.137794 0 0.61682 ] [ 0.17024 0 0.91105 ] [ 0.144923 0.5 0.112065 ] [ 0.249277 0 0.236181 ] [ 0.807582 0.5 0.574765 ] [ 0.869276 0.5 0.894495 ] [ 0.844169 0 0.09395 ] [ 0.879049 0 0.385918 ] [ 0.933493 0 0.709966 ] [ 0.009424 0 0.003199 ] [ 0.581673 0.5 0.293452 ] [ 0.637794 0.5 0.61682 ] [ 0.67024 0.5 0.91105 ] [ 0.644923 0 0.112065 ] [ 0.749277 0.5 0.236181 ] [ 0.307582 0 0.574765 ] [ 0.369276 0 0.894495 ] [ 0.344169 0.5 0.09395 ] [ 0.379049 0.5 0.385918 ] [ 0.433493 0.5 0.709966 ] [ 0.509424 0.5 0.003199 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "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" 15.41115012 "source-unit" "angstrom" } "b" { "source-value" 3.94959162 "source-unit" "angstrom" } "c" { "source-value" 9.1940865 "source-unit" "angstrom" } "beta" { "source-value" 98.54232805 "source-unit" "degree" } }