{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.904498 0.75 ] [ 0 0.095502 0.25 ] [ 0 0.101439 0.75 ] [ 0 0.898561 0.25 ] [ 0.5 0.225325 0.382085 ] [ 0.5 0.774675 0.882085 ] [ 0.5 0.774675 0.617915 ] [ 0.5 0.225325 0.117915 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.404498 0.75 ] [ 0.5 0.595502 0.25 ] [ 0.5 0.601439 0.75 ] [ 0.5 0.398561 0.25 ] [ 0 0.725325 0.382085 ] [ 0 0.274675 0.882085 ] [ 0 0.274675 0.617915 ] [ 0 0.725325 0.117915 ] [ 0.5 0.133483 0.91075 ] [ 0.5 0.866517 0.41075 ] [ 0.5 0.866517 0.08925 ] [ 0.5 0.133483 0.58925 ] [ 0 0.633483 0.91075 ] [ 0 0.366517 0.41075 ] [ 0 0.366517 0.08925 ] [ 0 0.633483 0.58925 ] [ 0.5 0.009472 0.841526 ] [ 0.5 0.990528 0.341526 ] [ 0.5 0.990528 0.158474 ] [ 0.5 0.009472 0.658474 ] [ 0.5 0.208093 0.75 ] [ 0.5 0.791907 0.25 ] [ 0 0.851177 0.989851 ] [ 0 0.148823 0.489851 ] [ 0 0.148823 0.010149 ] [ 0 0.851177 0.510149 ] [ 0 0.509472 0.841526 ] [ 0 0.490528 0.341526 ] [ 0 0.490528 0.158474 ] [ 0 0.509472 0.658474 ] [ 0 0.708093 0.75 ] [ 0 0.291907 0.25 ] [ 0.5 0.351177 0.989851 ] [ 0.5 0.648823 0.489851 ] [ 0.5 0.648823 0.010149 ] [ 0.5 0.351177 0.510149 ] [ 0.5 0.849896 0.75 ] [ 0.5 0.150104 0.25 ] [ 0 0.349896 0.75 ] [ 0 0.650104 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.9878637 "source-unit" "angstrom" } "b" { "source-value" 23.5226214 "source-unit" "angstrom" } "c" { "source-value" 15.56175292 "source-unit" "angstrom" } }