{ "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 0 0 ] [ 0.5 0.5 0 ] [ 0 0.318613 0.5 ] [ 0 0.681387 0.5 ] [ 0.5 0.818613 0.5 ] [ 0.5 0.181387 0.5 ] [ 0.808128 0.13169 0.42195 ] [ 0.808128 0.86831 0.42195 ] [ 0.618737 0 0.804848 ] [ 0 0.754488 0 ] [ 0 0.245512 0 ] [ 0.381263 0 0.195152 ] [ 0.191872 0.13169 0.57805 ] [ 0.191872 0.86831 0.57805 ] [ 0.308128 0.63169 0.42195 ] [ 0.308128 0.36831 0.42195 ] [ 0.118737 0.5 0.804848 ] [ 0.5 0.254488 0 ] [ 0.5 0.745512 0 ] [ 0.881263 0.5 0.195152 ] [ 0.691872 0.63169 0.57805 ] [ 0.691872 0.36831 0.57805 ] ] } "species" { "source-value" [ "Ba" "Ba" "La" "La" "La" "La" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.04238171 "source-unit" "angstrom" } "b" { "source-value" 14.61058734 "source-unit" "angstrom" } "c" { "source-value" 6.38226275 "source-unit" "angstrom" } "beta" { "source-value" 104.00065018 "source-unit" "degree" } }