{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0.5 ] [ 0.745587 0 0.25 ] [ 0.745587 0.745587 0.75 ] [ 0 0.254413 0.75 ] [ 0 0.745587 0.25 ] [ 0.254413 0.254413 0.25 ] [ 0.254413 0 0.75 ] [ 0.391616 0 0.25 ] [ 0.391616 0.391616 0.75 ] [ 0 0.608384 0.75 ] [ 0 0.391616 0.25 ] [ 0.608384 0.608384 0.25 ] [ 0.608384 0 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.3084096185 "source-unit" "angstrom" } "c" { "source-value" 8.01216684 "source-unit" "angstrom" } }