{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.465551 0.019699 0.889796 ] [ 0.465551 0.019699 0.610204 ] [ 0.965551 0.480301 0.889796 ] [ 0.965551 0.480301 0.610204 ] [ 0.034449 0.519699 0.389796 ] [ 0.034449 0.519699 0.110204 ] [ 0.534449 0.980301 0.389796 ] [ 0.534449 0.980301 0.110204 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.05084 0.051769 0.25 ] [ 0.55084 0.448231 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.44916 0.551769 0.75 ] [ 0.94916 0.948231 0.75 ] [ 0.051971 0.093005 0.860338 ] [ 0.051971 0.093005 0.639662 ] [ 0.404648 0.128654 0.25 ] [ 0.288063 0.212781 0.476745 ] [ 0.288063 0.212781 0.023255 ] [ 0.788064 0.287219 0.476745 ] [ 0.788064 0.287219 0.023255 ] [ 0.904648 0.371346 0.25 ] [ 0.551971 0.406995 0.860338 ] [ 0.551971 0.406995 0.639662 ] [ 0.448029 0.593005 0.360338 ] [ 0.448029 0.593005 0.139662 ] [ 0.095352 0.628654 0.75 ] [ 0.211937 0.712781 0.976745 ] [ 0.211937 0.712781 0.523255 ] [ 0.711936 0.787219 0.976745 ] [ 0.711936 0.787219 0.523255 ] [ 0.595352 0.871346 0.75 ] [ 0.948029 0.906995 0.360338 ] [ 0.948029 0.906995 0.139662 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "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" 6.60855015 "source-unit" "angstrom" } "b" { "source-value" 6.67676451 "source-unit" "angstrom" } "c" { "source-value" 17.44935638 "source-unit" "angstrom" } }