{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.334212 ] [ 0.666667 0.333333 0.665788 ] [ 0 0 0 ] [ 0.333333 0.666667 0.813494 ] [ 0.666667 0.333333 0.186506 ] [ 0.170673 0.341345 0.664369 ] [ 0.658655 0.829327 0.664369 ] [ 0.170673 0.829327 0.664369 ] [ 0.829327 0.658655 0.335631 ] [ 0.829327 0.170673 0.335631 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.341345 0.170673 0.335631 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Bi" "Bi" "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" 8.21598828101 "source-unit" "angstrom" } "c" { "source-value" 10.06980137 "source-unit" "angstrom" } }