{ "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" [ [ 0.248594 0 0.251118 ] [ 0.751406 0 0.748882 ] [ 0.748594 0.5 0.251118 ] [ 0.251406 0.5 0.748882 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.229643 0.5 0.184672 ] [ 0.770357 0.5 0.815328 ] [ 0.023673 0.731403 0.25257 ] [ 0.976327 0.731403 0.74743 ] [ 0.976327 0.268597 0.74743 ] [ 0.023673 0.268597 0.25257 ] [ 0.729643 0 0.184672 ] [ 0.270357 0 0.815328 ] [ 0.523673 0.231403 0.25257 ] [ 0.476327 0.231403 0.74743 ] [ 0.476327 0.768597 0.74743 ] [ 0.523673 0.768597 0.25257 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Nd" "Nd" "Ru" "Ru" "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" 10.5436023573 "source-unit" "angstrom" } "b" { "source-value" 6.05657244 "source-unit" "angstrom" } "c" { "source-value" 6.10259180979 "source-unit" "angstrom" } "beta" { "source-value" 125.624516316 "source-unit" "degree" } }