{ "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 0.588631 ] [ 0.666667 0.333333 0.088631 ] [ 0.666667 0.333333 0.411369 ] [ 0.333333 0.666667 0.911369 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.660801 ] [ 0.333333 0.666667 0.160801 ] [ 0.666667 0.333333 0.839199 ] [ 0.333333 0.666667 0.339199 ] [ 0.827078 0.172922 0.585246 ] [ 0.345845 0.172922 0.585246 ] [ 0.827078 0.654155 0.585246 ] [ 0.172922 0.345845 0.085246 ] [ 0.172922 0.345845 0.414754 ] [ 0.172922 0.827078 0.085246 ] [ 0.654155 0.827078 0.085246 ] [ 0.345845 0.172922 0.914754 ] [ 0.827078 0.172922 0.914754 ] [ 0.172922 0.827078 0.414754 ] [ 0.654155 0.827078 0.414754 ] [ 0.827078 0.654155 0.914754 ] [ 0.507714 0.015429 0.75 ] [ 0.015429 0.507714 0.25 ] [ 0.492286 0.507714 0.25 ] [ 0.507714 0.492286 0.75 ] [ 0.984571 0.492286 0.75 ] [ 0.492286 0.984571 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "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" 5.85598156 "source-unit" "angstrom" } "c" { "source-value" 14.12379697 "source-unit" "angstrom" } }