{ "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" [ [ 0.507476 0.9855 0.249246 ] [ 0.492524 0.0145 0.750754 ] [ 0.007476 0.5145 0.749246 ] [ 0.992524 0.4855 0.250754 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.757505 0.726971 0.039939 ] [ 0.072257 0.009813 0.258481 ] [ 0.775697 0.739911 0.459933 ] [ 0.224303 0.260089 0.540067 ] [ 0.275697 0.760089 0.959933 ] [ 0.724303 0.239911 0.040067 ] [ 0.257505 0.773029 0.539939 ] [ 0.742495 0.226971 0.460061 ] [ 0.927743 0.990187 0.741519 ] [ 0.427743 0.509813 0.241519 ] [ 0.572257 0.490187 0.758481 ] [ 0.242495 0.273029 0.960061 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "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" 6.26853682761 "source-unit" "angstrom" } "b" { "source-value" 6.24087378 "source-unit" "angstrom" } "c" { "source-value" 8.80775568444 "source-unit" "angstrom" } "beta" { "source-value" 90.2889857156 "source-unit" "degree" } }