{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.632333 0 0.5 ] [ 0.299 0.333333 0.833333 ] [ 0.965667 0.666667 0.166667 ] [ 0.815045 0.907522 0.37267 ] [ 0.481711 0.240856 0.706003 ] [ 0.148378 0.574189 0.039337 ] [ 1 0.632333 0.5 ] [ 0.666667 0.965667 0.833333 ] [ 0.333333 0.299 0.166667 ] [ 0.092478 0.184955 0.37267 ] [ 0.759144 0.518289 0.706003 ] [ 0.425811 0.851622 0.039337 ] [ 0.907522 0.815045 0.62733 ] [ 0.574189 0.148378 0.960663 ] [ 0.240856 0.481711 0.293997 ] [ 0.184955 0.092478 0.62733 ] [ 0.851622 0.425811 0.960663 ] [ 0.518289 0.759144 0.293997 ] [ 0.907522 0.092478 0.62733 ] [ 0.574189 0.425811 0.960663 ] [ 0.240856 0.759144 0.293997 ] [ 0 0.367667 0.5 ] [ 0.666667 0.701 0.833333 ] [ 0.333333 0.034333 0.166667 ] [ 0.367667 0 0.5 ] [ 0.034333 0.333333 0.833333 ] [ 0.701 0.666667 0.166667 ] [ 0.632333 0.632333 0.5 ] [ 0.299 0.965667 0.833333 ] [ 0.965667 0.299 0.166667 ] [ 0.092478 0.907522 0.37267 ] [ 0.759144 0.240856 0.706003 ] [ 0.425811 0.574189 0.039337 ] [ 0.367667 0.367667 0.5 ] [ 0.034333 0.701 0.833333 ] [ 0.701 0.034333 0.166667 ] [ 0.139307 0.860693 0.628984 ] [ 0.805974 0.194026 0.962318 ] [ 0.47264 0.52736 0.295651 ] [ 0.860693 0.721386 0.371016 ] [ 0.52736 0.054719 0.704349 ] [ 0.194026 0.388053 0.037682 ] [ 0.860693 0.139307 0.371016 ] [ 0.52736 0.47264 0.704349 ] [ 0.194026 0.805974 0.037682 ] [ 0.278614 0.139307 0.371016 ] [ 0.945281 0.47264 0.704349 ] [ 0.611947 0.805974 0.037682 ] [ 0.721386 0.860693 0.628984 ] [ 0.388053 0.194026 0.962318 ] [ 0.054719 0.52736 0.295651 ] [ 0.139307 0.278614 0.628984 ] [ 0.805974 0.611947 0.962318 ] [ 0.47264 0.945281 0.295651 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.6764610108 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }