{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.166667 0.833333 0.333333 ] [ 0.833333 0.166667 0.666667 ] [ 0.5 0.5 1 ] [ 0.666667 0.833333 0.333333 ] [ 0.333333 0.166667 0.666667 ] [ 0 0.5 1 ] [ 0.166667 0.333333 0.333333 ] [ 0.833333 0.666667 0.666667 ] [ 0.5 0 0 ] [ 0.75836 0.51672 0.360279 ] [ 0.425027 0.850053 0.693612 ] [ 0.091693 0.183387 0.026945 ] [ 0.24164 0.48328 0.639721 ] [ 0.908307 0.816613 0.973055 ] [ 0.574973 0.149947 0.306388 ] [ 0.51672 0.75836 0.639721 ] [ 0.183387 0.091693 0.973055 ] [ 0.850053 0.425027 0.306388 ] [ 0.24164 0.75836 0.639721 ] [ 0.908307 0.091693 0.973055 ] [ 0.574973 0.425027 0.306388 ] [ 0.943373 0.056627 0.114013 ] [ 0.61004 0.38996 0.447346 ] [ 0.276707 0.723293 0.780679 ] [ 0.113253 0.056627 0.114013 ] [ 0.77992 0.38996 0.447346 ] [ 0.446586 0.723293 0.780679 ] [ 0.943373 0.886747 0.114013 ] [ 0.61004 0.22008 0.447346 ] [ 0.276707 0.553414 0.780679 ] [ 0.056627 0.113253 0.885987 ] [ 0.723293 0.446586 0.219321 ] [ 0.38996 0.77992 0.552654 ] [ 0.056627 0.943373 0.885987 ] [ 0.723293 0.276707 0.219321 ] [ 0.38996 0.61004 0.552654 ] [ 0.886747 0.943373 0.885987 ] [ 0.553414 0.276707 0.219321 ] [ 0.22008 0.61004 0.552654 ] [ 0.75836 0.24164 0.360279 ] [ 0.425027 0.574973 0.693612 ] [ 0.091693 0.908307 0.026945 ] [ 0.48328 0.24164 0.360279 ] [ 0.149947 0.574973 0.693612 ] [ 0.816613 0.908307 0.026945 ] [ 0.176312 0.823688 0.619892 ] [ 0.842978 0.157022 0.953225 ] [ 0.509645 0.490355 0.286558 ] [ 0.647376 0.823688 0.619892 ] [ 0.314043 0.157022 0.953225 ] [ 0.98071 0.490355 0.286558 ] [ 0.176312 0.352624 0.619892 ] [ 0.842978 0.685957 0.953225 ] [ 0.509645 0.01929 0.286558 ] [ 0.823688 0.647376 0.380108 ] [ 0.490355 0.98071 0.713442 ] [ 0.157022 0.314043 0.046775 ] [ 0.097031 0.902969 0.805292 ] [ 0.763697 0.236303 0.138625 ] [ 0.430364 0.569636 0.471959 ] [ 0.805939 0.902969 0.805292 ] [ 0.472605 0.236303 0.138625 ] [ 0.139272 0.569636 0.471959 ] [ 0.097031 0.194061 0.805292 ] [ 0.763697 0.527395 0.138625 ] [ 0.430364 0.860728 0.471959 ] [ 0.902969 0.805939 0.194708 ] [ 0.569636 0.139272 0.528041 ] [ 0.236303 0.472605 0.861375 ] [ 0.902969 0.097031 0.194708 ] [ 0.569636 0.430364 0.528041 ] [ 0.236303 0.763697 0.861375 ] [ 0.194061 0.097031 0.194708 ] [ 0.860728 0.430364 0.528041 ] [ 0.527395 0.763697 0.861375 ] [ 0.823688 0.176312 0.380108 ] [ 0.490355 0.509645 0.713442 ] [ 0.157022 0.842978 0.046775 ] [ 0.352624 0.176312 0.380108 ] [ 0.01929 0.509645 0.713442 ] [ 0.685957 0.842978 0.046775 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 10.4734097089 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }