{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.826803 0.011092 ] [ 0 0.173197 0.511092 ] [ 0.5 0.173197 0.988908 ] [ 0 0.826803 0.488908 ] [ 0 0.326803 0.011092 ] [ 0.5 0.673197 0.511092 ] [ 0 0.673197 0.988908 ] [ 0.5 0.326803 0.488908 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.890819 0.415468 ] [ 0 0.109181 0.915468 ] [ 0.5 0.109181 0.584532 ] [ 0 0.890819 0.084532 ] [ 0.25 0.032155 0.25 ] [ 0.25 0.967845 0.75 ] [ 0.75 0.249602 0.75 ] [ 0.75 0.750398 0.25 ] [ 0.25 0.750398 0.25 ] [ 0.25 0.249602 0.75 ] [ 0.75 0.032155 0.25 ] [ 0.75 0.967845 0.75 ] [ 0 0.390819 0.415468 ] [ 0.5 0.609181 0.915468 ] [ 0 0.609181 0.584532 ] [ 0.5 0.390819 0.084532 ] [ 0.75 0.532155 0.25 ] [ 0.75 0.467845 0.75 ] [ 0.25 0.749602 0.75 ] [ 0.25 0.250398 0.25 ] [ 0.75 0.250398 0.25 ] [ 0.75 0.749602 0.75 ] [ 0.25 0.532155 0.25 ] [ 0.25 0.467845 0.75 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Te" "Te" "Te" "Te" "O" "O" "O" "O" "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" 5.45439407184 "source-unit" "angstrom" } "b" { "source-value" 16.839593902 "source-unit" "angstrom" } "c" { "source-value" 5.45762471 "source-unit" "angstrom" } }