{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccme" } "basis-atom-coordinates" { "source-value" [ [ 0 0.883603 0.577482 ] [ 0.5 0.883603 0.922518 ] [ 0.5 0.116397 0.077482 ] [ 0 0.116397 0.422518 ] [ 0.5 0.383603 0.577482 ] [ 0 0.383603 0.922518 ] [ 0 0.616397 0.077482 ] [ 0.5 0.616397 0.422518 ] [ 0.25 0.221597 0.75 ] [ 0.75 0.778403 0.25 ] [ 0.25 0.778403 0.25 ] [ 0.75 0.221597 0.75 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.75 0.721597 0.75 ] [ 0.25 0.278403 0.25 ] [ 0.75 0.278403 0.25 ] [ 0.25 0.721597 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.81468 0.948722 ] [ 0.5 0.18532 0.448722 ] [ 0 0.18532 0.051278 ] [ 0.75 0.94742 0.25 ] [ 0.75 0.05258 0.75 ] [ 0.25 0.94742 0.25 ] [ 0.25 0.05258 0.75 ] [ 0.5 0.81468 0.551278 ] [ 0.5 0.31468 0.948722 ] [ 0 0.68532 0.448722 ] [ 0.5 0.68532 0.051278 ] [ 0.25 0.44742 0.25 ] [ 0.25 0.55258 0.75 ] [ 0.75 0.44742 0.25 ] [ 0.75 0.55258 0.75 ] [ 0 0.31468 0.551278 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.11212225276 "source-unit" "angstrom" } "b" { "source-value" 17.7697146903 "source-unit" "angstrom" } "c" { "source-value" 9.43250154 "source-unit" "angstrom" } }