{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.644847 0.25 ] [ 0 0.355153 0.75 ] [ 0.5 0.144847 0.25 ] [ 0.5 0.855153 0.75 ] [ 0.726957 0.961203 0.75 ] [ 0.273043 0.038797 0.25 ] [ 0.726957 0.038797 0.25 ] [ 0.273043 0.961203 0.75 ] [ 0 0.261199 0.919676 ] [ 0 0.738801 0.419676 ] [ 0 0.738801 0.080324 ] [ 0 0.261199 0.580324 ] [ 0.226957 0.461203 0.75 ] [ 0.773043 0.538797 0.25 ] [ 0.226957 0.538797 0.25 ] [ 0.773043 0.461203 0.75 ] [ 0.5 0.761199 0.919676 ] [ 0.5 0.238801 0.419676 ] [ 0.5 0.238801 0.080324 ] [ 0.5 0.761199 0.580324 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "S" "S" "S" "S" "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" 5.39684015 "source-unit" "angstrom" } "b" { "source-value" 8.41346345 "source-unit" "angstrom" } "c" { "source-value" 7.31344648 "source-unit" "angstrom" } }