{ "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 0 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.87322 0.625922 0.25 ] [ 0.247298 0.87322 0.75 ] [ 0.752702 0.12678 0.25 ] [ 0.12678 0.374078 0.75 ] [ 0.374078 0.247298 0.25 ] [ 0.625922 0.752702 0.75 ] [ 0.333333 0.666667 0.454903 ] [ 0.666667 0.333333 0.954903 ] [ 0.333333 0.666667 0.045097 ] [ 0.666667 0.333333 0.545097 ] ] } "species" { "source-value" [ "Ba" "Ba" "Mn" "Mn" "C" "C" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.97843161807 "source-unit" "angstrom" } "c" { "source-value" 10.15015658 "source-unit" "angstrom" } }