{ "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" [ [ 0.5 0.246372 0.25 ] [ 0.5 0.753628 0.75 ] [ 0 0.746372 0.25 ] [ 0 0.253628 0.75 ] [ 0.5 0.002535 0.872983 ] [ 0.5 0.997465 0.127017 ] [ 0 0.093834 0.477529 ] [ 0 0.906166 0.522471 ] [ 0 0.906166 0.977529 ] [ 0 0.093834 0.022471 ] [ 0.5 0.002535 0.627017 ] [ 0.5 0.997465 0.372983 ] [ 0 0.502535 0.872983 ] [ 0 0.497465 0.127017 ] [ 0.5 0.593834 0.477529 ] [ 0.5 0.406166 0.522471 ] [ 0.5 0.406166 0.977529 ] [ 0.5 0.593834 0.022471 ] [ 0 0.502535 0.627017 ] [ 0 0.497465 0.372983 ] [ 0 0.058418 0.25 ] [ 0 0.941582 0.75 ] [ 0.5 0.150574 0.550822 ] [ 0.5 0.849426 0.449178 ] [ 0.5 0.849426 0.050822 ] [ 0.5 0.150574 0.949178 ] [ 0.5 0.558418 0.25 ] [ 0.5 0.441582 0.75 ] [ 0 0.650574 0.550822 ] [ 0 0.349426 0.449178 ] [ 0 0.349426 0.050822 ] [ 0 0.650574 0.949178 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.96138945 "source-unit" "angstrom" } "b" { "source-value" 14.4199328 "source-unit" "angstrom" } "c" { "source-value" 10.20763986 "source-unit" "angstrom" } }