{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.260206 0.260206 0.603225 ] [ 0.739794 0 0.603225 ] [ 0 0.739794 0.603225 ] [ 0 0.260206 0.103225 ] [ 0.739794 0 0.896775 ] [ 0.739794 0.739794 0.103225 ] [ 0.260206 0 0.103225 ] [ 0.739794 0.739794 0.396775 ] [ 0 0.260206 0.396775 ] [ 0 0.739794 0.896775 ] [ 0.260206 0.260206 0.896775 ] [ 0.260206 0 0.396775 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0 ] [ 0.666667 0.333333 0.5 ] [ 0.333333 0.666667 0 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0 0.26958 0.75 ] [ 0.73042 0 0.25 ] [ 0.26958 0.26958 0.25 ] [ 0.73042 0.73042 0.75 ] [ 0.26958 0 0.75 ] [ 0 0.73042 0.25 ] [ 0 0.606056 0.117375 ] [ 0 0 0.25 ] [ 0.393944 0.393944 0.117375 ] [ 0 0 0.75 ] [ 0.606056 0 0.117375 ] [ 0 0.393944 0.617375 ] [ 0.606056 0 0.382625 ] [ 0.606056 0.606056 0.617375 ] [ 0.393944 0 0.617375 ] [ 0.606056 0.606056 0.882625 ] [ 0 0.393944 0.882625 ] [ 0 0.606056 0.382625 ] [ 0.393944 0.393944 0.382625 ] [ 0.393944 0 0.882625 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Al" "Al" "Al" "Al" "Al" "Al" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.87842026242 "source-unit" "angstrom" } "c" { "source-value" 16.6406792 "source-unit" "angstrom" } }