{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.714215 0.717806 0.475993 ] [ 0.217806 0.024007 0.285785 ] [ 0.975993 0.714215 0.782194 ] [ 0.785785 0.282194 0.975993 ] [ 0.524007 0.285785 0.282194 ] [ 0.782194 0.975993 0.714215 ] [ 0.024007 0.214215 0.717806 ] [ 0.475993 0.785785 0.217806 ] [ 0.217806 0.475993 0.785785 ] [ 0.475993 0.714215 0.717806 ] [ 0.785785 0.217806 0.475993 ] [ 0.285785 0.282194 0.524007 ] [ 0.024007 0.285785 0.217806 ] [ 0.975993 0.785785 0.282194 ] [ 0.782194 0.524007 0.214215 ] [ 0.282194 0.524007 0.285785 ] [ 0.285785 0.217806 0.024007 ] [ 0.282194 0.975993 0.785785 ] [ 0.524007 0.214215 0.782194 ] [ 0.214215 0.717806 0.024007 ] [ 0.717806 0.475993 0.714215 ] [ 0.714215 0.782194 0.975993 ] [ 0.214215 0.782194 0.524007 ] [ 0.717806 0.024007 0.214215 ] [ 0.829089 0.170911 0.670911 ] [ 0.782698 0.717302 0.282698 ] [ 0.829089 0.329089 0.170911 ] [ 0.170911 0.670911 0.829089 ] [ 0.329089 0.170911 0.829089 ] [ 0.329089 0.329089 0.329089 ] [ 0.217302 0.282698 0.717302 ] [ 0.717302 0.217302 0.282698 ] [ 0.170911 0.829089 0.329089 ] [ 0.670911 0.829089 0.170911 ] [ 0.782698 0.782698 0.782698 ] [ 0.217302 0.217302 0.217302 ] [ 0.282698 0.782698 0.717302 ] [ 0.717302 0.282698 0.782698 ] [ 0.670911 0.670911 0.670911 ] [ 0.282698 0.717302 0.217302 ] [ 0.031742 0.217815 0.962188 ] [ 0.782185 0.462188 0.468258 ] [ 0.968258 0.782185 0.037812 ] [ 0.531742 0.282185 0.037812 ] [ 0.968258 0.717815 0.537812 ] [ 0.282185 0.462188 0.031742 ] [ 0.037812 0.531742 0.282185 ] [ 0.462188 0.031742 0.282185 ] [ 0.782185 0.037812 0.968258 ] [ 0.537812 0.531742 0.217815 ] [ 0.717815 0.962188 0.468258 ] [ 0.217815 0.962188 0.031742 ] [ 0.462188 0.468258 0.782185 ] [ 0.282185 0.037812 0.531742 ] [ 0.962188 0.031742 0.217815 ] [ 0.031742 0.282185 0.462188 ] [ 0.537812 0.968258 0.717815 ] [ 0.717815 0.537812 0.968258 ] [ 0.217815 0.537812 0.531742 ] [ 0.531742 0.217815 0.537812 ] [ 0.962188 0.468258 0.717815 ] [ 0.037812 0.968258 0.782185 ] [ 0.468258 0.782185 0.462188 ] [ 0.468258 0.717815 0.962188 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.70259004 "source-unit" "angstrom" } }