{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0.765786 0.777249 0.77189 ] [ 0.765786 0.777249 0.22811 ] [ 0 0.01851 0.5 ] [ 0.234214 0.777249 0.77189 ] [ 0.234214 0.777249 0.22811 ] [ 0.265786 0.277249 0.77189 ] [ 0.265786 0.277249 0.22811 ] [ 0.5 0.51851 0.5 ] [ 0.734214 0.277249 0.77189 ] [ 0.734214 0.277249 0.22811 ] [ 0 0.017699 0 ] [ 0 0.509905 0 ] [ 0 0.504407 0.5 ] [ 0.5 0.517699 0 ] [ 0.5 0.009905 0 ] [ 0.5 0.004407 0.5 ] [ 0 0.768585 0 ] [ 0.243762 0.0005 0 ] [ 0.756238 0.0005 0 ] [ 0 0.010995 0.767879 ] [ 0 0.740609 0.5 ] [ 0 0.508227 0.749692 ] [ 0 0.257114 0 ] [ 0.717521 0.888216 0.5 ] [ 0.282479 0.888216 0.5 ] [ 0 0.508227 0.250308 ] [ 0 0.010995 0.232121 ] [ 0.5 0.268585 0 ] [ 0.743762 0.5005 0 ] [ 0.256238 0.5005 0 ] [ 0.5 0.510995 0.767879 ] [ 0.5 0.240609 0.5 ] [ 0.5 0.008227 0.749692 ] [ 0.5 0.757114 0 ] [ 0.217521 0.388216 0.5 ] [ 0.782479 0.388216 0.5 ] [ 0.5 0.008227 0.250308 ] [ 0.5 0.510995 0.232121 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.88322224 "source-unit" "angstrom" } "b" { "source-value" 8.88924039 "source-unit" "angstrom" } "c" { "source-value" 9.23510435 "source-unit" "angstrom" } }