{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.229426 ] [ 0.666667 0.333333 0.770574 ] [ 0.333333 0.666667 0.770574 ] [ 0.333333 0.666667 0.229426 ] [ 0.337831 0.337831 0.707726 ] [ 0.662169 0 0.707726 ] [ 0 0.662169 0.707726 ] [ 0.662169 0.662169 0.292275 ] [ 0 0.337831 0.292275 ] [ 0.337831 0 0.292275 ] [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0 ] ] } "species" { "source-value" [ "Ba" "Sr" "Fe" "Fe" "Fe" "Fe" "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" 5.56407781967 "source-unit" "angstrom" } "c" { "source-value" 8.20573369 "source-unit" "angstrom" } }