{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.214396 0.5 0.315534 ] [ 0.785604 0.5 0.684466 ] [ 0.714396 0 0.315534 ] [ 0.285604 0 0.684466 ] [ 0.143007 0.5 0.558375 ] [ 0.856993 0.5 0.441625 ] [ 0.080566 0 0.259764 ] [ 0.919434 0 0.740236 ] [ 0.643007 0 0.558375 ] [ 0.356993 0 0.441625 ] [ 0.580566 0.5 0.259764 ] [ 0.419434 0.5 0.740236 ] [ 0.861598 0.5 0.075567 ] [ 0.138402 0.5 0.924433 ] [ 0.361598 0 0.075567 ] [ 0.638402 0 0.924433 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.9335406318 "source-unit" "angstrom" } "b" { "source-value" 4.24723083 "source-unit" "angstrom" } "c" { "source-value" 10.3736981747 "source-unit" "angstrom" } "beta" { "source-value" 91.7080045775 "source-unit" "degree" } }