{ "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" [ [ 0.001024 0.994812 0.250562 ] [ 0.498976 0.494812 0.249438 ] [ 0.501024 0.505188 0.750562 ] [ 0.998976 0.005188 0.749438 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.00198 0.492069 0.769183 ] [ 0.254622 0.216119 0.50158 ] [ 0.783391 0.744795 0.995138 ] [ 0.716609 0.244795 0.504862 ] [ 0.745378 0.783881 0.49842 ] [ 0.283391 0.755205 0.495138 ] [ 0.245378 0.716119 0.99842 ] [ 0.216609 0.255205 0.004862 ] [ 0.50198 0.007931 0.269183 ] [ 0.49802 0.992069 0.730817 ] [ 0.754622 0.283881 0.00158 ] [ 0.99802 0.507931 0.230817 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "Sb" "Sb" "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" 6.17272455503 "source-unit" "angstrom" } "b" { "source-value" 6.18182344 "source-unit" "angstrom" } "c" { "source-value" 8.74967451703 "source-unit" "angstrom" } "beta" { "source-value" 90.1073127776 "source-unit" "degree" } }