{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.505546 0.515128 0.748874 ] [ 0.005546 0.984872 0.248874 ] [ 0.994454 0.015128 0.751126 ] [ 0.494454 0.484872 0.251126 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.434929 0.99044 0.72933 ] [ 0.065071 0.49044 0.77067 ] [ 0.565071 0.00956 0.27067 ] [ 0.934929 0.50956 0.22933 ] [ 0.747596 0.787278 0.534416 ] [ 0.752404 0.287278 0.965584 ] [ 0.252404 0.212722 0.465584 ] [ 0.247596 0.712722 0.034416 ] [ 0.209335 0.248575 0.035624 ] [ 0.290665 0.748575 0.464376 ] [ 0.790665 0.751425 0.964376 ] [ 0.709335 0.251425 0.535624 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "Nb" "Nb" "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" 6.1816166293 "source-unit" "angstrom" } "b" { "source-value" 6.15465426 "source-unit" "angstrom" } "c" { "source-value" 8.69229801658 "source-unit" "angstrom" } "beta" { "source-value" 90.3957664599 "source-unit" "degree" } }