{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.598382 0.548241 0.75 ] [ 0.050141 0.598382 0.25 ] [ 0.548241 0.949859 0.25 ] [ 0.451759 0.050141 0.75 ] [ 0 0 0 ] [ 0.401618 0.451759 0.25 ] [ 0 0 0.5 ] [ 0.949859 0.401618 0.75 ] [ 0.746546 0.076031 0.75 ] [ 0.329485 0.253454 0.75 ] [ 0.670515 0.746546 0.25 ] [ 0.076031 0.329485 0.25 ] [ 0.253454 0.923969 0.25 ] [ 0.923969 0.670515 0.75 ] ] } "species" { "source-value" [ "Sc" "Sc" "B" "B" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.63071985242 "source-unit" "angstrom" } "c" { "source-value" 3.46734916 "source-unit" "angstrom" } }