{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.255647 ] [ 0 0 0.755647 ] [ 0.333333 0.666667 0.073534 ] [ 0.666667 0.333333 0.573534 ] [ 0.333333 0.666667 0.399695 ] [ 0.666667 0.333333 0.899695 ] [ 0.333333 0.666667 0.651476 ] [ 0.666667 0.333333 0.151476 ] [ 0 0 0.4962 ] [ 0 0 0.9962 ] [ 0.333333 0.666667 0.845214 ] [ 0.666667 0.333333 0.345214 ] [ 0.153944 0.846056 0.575114 ] [ 0.307888 0.153944 0.075114 ] [ 0.846056 0.692112 0.075114 ] [ 0.153944 0.307888 0.575114 ] [ 0.692112 0.846056 0.575114 ] [ 0.846056 0.153944 0.075114 ] [ 0.834118 0.165882 0.420723 ] [ 0.668237 0.834118 0.920723 ] [ 0.165882 0.331763 0.920723 ] [ 0.834118 0.668237 0.420723 ] [ 0.331763 0.165882 0.420723 ] [ 0.165882 0.834118 0.920723 ] [ 0.487965 0.512035 0.763574 ] [ 0.97593 0.487965 0.263574 ] [ 0.512035 0.02407 0.263574 ] [ 0.487965 0.97593 0.763574 ] [ 0.02407 0.512035 0.763574 ] [ 0.512035 0.487965 0.263574 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Ir" "Ir" "Ir" "Ir" "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" 5.94110523416 "source-unit" "angstrom" } "c" { "source-value" 14.87243978 "source-unit" "angstrom" } }