{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.625 0.625 0.041332 ] [ 0.875 0.875 0.958668 ] [ 0.875 0.875 0.791332 ] [ 0.625 0.625 0.208668 ] [ 0.625 0.125 0.541332 ] [ 0.875 0.375 0.458668 ] [ 0.875 0.375 0.291332 ] [ 0.625 0.125 0.708668 ] [ 0.125 0.125 0.041332 ] [ 0.375 0.375 0.958668 ] [ 0.375 0.375 0.791332 ] [ 0.125 0.125 0.208668 ] [ 0.125 0.625 0.541332 ] [ 0.375 0.875 0.458668 ] [ 0.375 0.875 0.291332 ] [ 0.125 0.625 0.708668 ] [ 0.407229 0.625 0.125 ] [ 0.891417 0.641132 0.786929 ] [ 0.608583 0.858868 0.213071 ] [ 0.858583 0.108868 0.786929 ] [ 0.641417 0.858868 0.036929 ] [ 0.842771 0.625 0.125 ] [ 0.092771 0.875 0.875 ] [ 0.657229 0.875 0.875 ] [ 0.858583 0.641132 0.963071 ] [ 0.641417 0.391132 0.213071 ] [ 0.608583 0.391132 0.036929 ] [ 0.891417 0.108868 0.963071 ] [ 0.407229 0.125 0.625 ] [ 0.891417 0.141132 0.286929 ] [ 0.608583 0.358868 0.713071 ] [ 0.858583 0.608868 0.286929 ] [ 0.641417 0.358868 0.536929 ] [ 0.842771 0.125 0.625 ] [ 0.092771 0.375 0.375 ] [ 0.657229 0.375 0.375 ] [ 0.858583 0.141132 0.463071 ] [ 0.641417 0.891132 0.713071 ] [ 0.608583 0.891132 0.536929 ] [ 0.891417 0.608868 0.463071 ] [ 0.907229 0.125 0.125 ] [ 0.391417 0.141132 0.786929 ] [ 0.108583 0.358868 0.213071 ] [ 0.358583 0.608868 0.786929 ] [ 0.141417 0.358868 0.036929 ] [ 0.342771 0.125 0.125 ] [ 0.592771 0.375 0.875 ] [ 0.157229 0.375 0.875 ] [ 0.358583 0.141132 0.963071 ] [ 0.141417 0.891132 0.213071 ] [ 0.108583 0.891132 0.036929 ] [ 0.391417 0.608868 0.963071 ] [ 0.907229 0.625 0.625 ] [ 0.391417 0.641132 0.286929 ] [ 0.108583 0.858868 0.713071 ] [ 0.358583 0.108868 0.286929 ] [ 0.141417 0.858868 0.536929 ] [ 0.342771 0.625 0.625 ] [ 0.592771 0.875 0.375 ] [ 0.157229 0.875 0.375 ] [ 0.358583 0.641132 0.463071 ] [ 0.141417 0.391132 0.713071 ] [ 0.108583 0.391132 0.536929 ] [ 0.391417 0.108868 0.463071 ] ] } "species" { "source-value" [ "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.24226541616 "source-unit" "angstrom" } "b" { "source-value" 10.1235757276 "source-unit" "angstrom" } "c" { "source-value" 21.161998287 "source-unit" "angstrom" } }