{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.252655 0.747345 0.747345 ] [ 0.747345 0.747345 0.252655 ] [ 0.252655 0.747345 0.252655 ] [ 0.747345 0.747345 0.747345 ] [ 0.747345 0.252655 0.747345 ] [ 0.747345 0.252655 0.252655 ] [ 0.252655 0.252655 0.747345 ] [ 0.252655 0.252655 0.252655 ] [ 0.123096 0.876904 0.306391 ] [ 0.368326 0.184866 0.631674 ] [ 0.123096 0.693609 0.876904 ] [ 0.631674 0.184866 0.631674 ] [ 0.876904 0.123096 0.306391 ] [ 0.876904 0.123096 0.693609 ] [ 0.184866 0.631674 0.368326 ] [ 0.368326 0.631674 0.184866 ] [ 0.876904 0.693609 0.876904 ] [ 0.693609 0.876904 0.123096 ] [ 0.876904 0.306391 0.123096 ] [ 0.368326 0.631674 0.815134 ] [ 0.815134 0.368326 0.368326 ] [ 0.631674 0.631674 0.184866 ] [ 0.123096 0.876904 0.693609 ] [ 0.306391 0.123096 0.123096 ] [ 0.123096 0.123096 0.693609 ] [ 0.306391 0.876904 0.876904 ] [ 0.693609 0.876904 0.876904 ] [ 0.631674 0.815134 0.368326 ] [ 0.693609 0.123096 0.876904 ] [ 0.368326 0.368326 0.815134 ] [ 0.631674 0.184866 0.368326 ] [ 0.184866 0.368326 0.368326 ] [ 0.631674 0.815134 0.631674 ] [ 0.368326 0.815134 0.631674 ] [ 0.876904 0.693609 0.123096 ] [ 0.123096 0.306391 0.876904 ] [ 0.815134 0.631674 0.368326 ] [ 0.306391 0.876904 0.123096 ] [ 0.123096 0.123096 0.306391 ] [ 0.876904 0.876904 0.693609 ] [ 0.306391 0.123096 0.876904 ] [ 0.368326 0.184866 0.368326 ] [ 0.184866 0.368326 0.631674 ] [ 0.631674 0.368326 0.815134 ] [ 0.876904 0.306391 0.876904 ] [ 0.368326 0.368326 0.184866 ] [ 0.815134 0.631674 0.631674 ] [ 0.184866 0.631674 0.631674 ] [ 0.631674 0.631674 0.815134 ] [ 0.876904 0.876904 0.306391 ] [ 0.815134 0.368326 0.631674 ] [ 0.368326 0.815134 0.368326 ] [ 0.123096 0.306391 0.123096 ] [ 0.631674 0.368326 0.184866 ] [ 0.693609 0.123096 0.123096 ] [ 0.123096 0.693609 0.123096 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "sc" ] } "a" { "source-value" 10.61239559 "source-unit" "angstrom" } }