{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.594635 ] [ 0.666667 0.333333 0.094635 ] [ 0.666667 0.333333 0.405365 ] [ 0.333333 0.666667 0.905365 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.664399 ] [ 0.333333 0.666667 0.164399 ] [ 0.666667 0.333333 0.835601 ] [ 0.333333 0.666667 0.335601 ] [ 0.176226 0.823774 0.088348 ] [ 0.176226 0.352453 0.088348 ] [ 0.647547 0.823774 0.088348 ] [ 0.352453 0.176226 0.588348 ] [ 0.823774 0.647547 0.911652 ] [ 0.823774 0.176226 0.588348 ] [ 0.823774 0.647547 0.588348 ] [ 0.176226 0.823774 0.411652 ] [ 0.647547 0.823774 0.411652 ] [ 0.352453 0.176226 0.911652 ] [ 0.823774 0.176226 0.911652 ] [ 0.176226 0.352453 0.411652 ] [ 0.490111 0.980222 0.25 ] [ 0.509889 0.490111 0.75 ] [ 0.980222 0.490111 0.75 ] [ 0.019778 0.509889 0.25 ] [ 0.490111 0.509889 0.25 ] [ 0.509889 0.019778 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Ru" "Ru" "Ru" "Ru" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.96212267941 "source-unit" "angstrom" } "c" { "source-value" 14.61735585 "source-unit" "angstrom" } }