{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.413071 0.378195 0.25 ] [ 0.034875 0.413071 0.75 ] [ 0.378195 0.965125 0.75 ] [ 0.621805 0.034875 0.25 ] [ 0.965125 0.586929 0.25 ] [ 0.586929 0.621805 0.75 ] [ 0.333333 0.666667 0.00608 ] [ 0.666667 0.333333 0.50608 ] [ 0.666667 0.333333 0.99392 ] [ 0.333333 0.666667 0.49392 ] [ 0.261852 0.019623 0.25 ] [ 0.242229 0.261852 0.75 ] [ 0.019623 0.757771 0.75 ] [ 0.980377 0.242229 0.25 ] [ 0.757771 0.738148 0.25 ] [ 0.738148 0.980377 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.351339 0.488339 0.25 ] [ 0.862999 0.351339 0.75 ] [ 0.488339 0.137001 0.75 ] [ 0.511661 0.862999 0.25 ] [ 0.137001 0.648661 0.25 ] [ 0.648661 0.511661 0.75 ] [ 0.591609 0.468286 0.25 ] [ 0.123323 0.591609 0.75 ] [ 0.468286 0.876677 0.75 ] [ 0.531714 0.123323 0.25 ] [ 0.876677 0.408391 0.25 ] [ 0.408391 0.531714 0.75 ] [ 0.362595 0.273082 0.079339 ] [ 0.089512 0.362595 0.579339 ] [ 0.273082 0.910488 0.579339 ] [ 0.726918 0.089512 0.079339 ] [ 0.910488 0.637405 0.079339 ] [ 0.637405 0.726918 0.579339 ] [ 0.637405 0.726918 0.920661 ] [ 0.910488 0.637405 0.420661 ] [ 0.726918 0.089512 0.420661 ] [ 0.273082 0.910488 0.920661 ] [ 0.089512 0.362595 0.920661 ] [ 0.362595 0.273082 0.420661 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Pb" "Cl" "Cl" "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" 10.2343078511 "source-unit" "angstrom" } "c" { "source-value" 7.35724627 "source-unit" "angstrom" } }