{ "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" [ [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.88994 ] [ 0.666667 0.333333 0.38994 ] [ 0.666667 0.333333 0.11006 ] [ 0.333333 0.666667 0.61006 ] [ 0.626576 0.813288 0.75 ] [ 0.813288 0.626576 0.25 ] [ 0.813288 0.186712 0.25 ] [ 0.186712 0.813288 0.75 ] [ 0.186712 0.373424 0.75 ] [ 0.373424 0.186712 0.25 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cr" "Cr" "Cr" "Cr" "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" 5.75035292024 "source-unit" "angstrom" } "c" { "source-value" 9.45207373 "source-unit" "angstrom" } }