{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-62m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.819914 0.5 ] [ 0.180086 0.180086 0.5 ] [ 0.819914 0 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0 ] [ 0.177317 0.372715 0 ] [ 0.804603 0.627285 0 ] [ 0.372715 0.177317 0 ] [ 0.822683 0.195397 0 ] [ 0.195397 0.822683 0 ] [ 0.277635 0 0.5 ] [ 0.722365 0.722365 0.5 ] [ 0 0.277635 0.5 ] [ 0.878088 0.516986 0.5 ] [ 0.638898 0.121912 0.5 ] [ 0.483014 0.361102 0.5 ] [ 0.361102 0.483014 0.5 ] [ 0.121912 0.638898 0.5 ] [ 0.516986 0.878088 0.5 ] [ 0.441887 0 0 ] [ 0.558113 0.558113 0 ] [ 0 0.441887 0 ] [ 0.627285 0.804603 0 ] [ 0.308691 0.833554 0.5 ] [ 0.475137 0.166446 0.5 ] [ 0.691309 0.524863 0.5 ] [ 0.524863 0.691309 0.5 ] [ 0.166446 0.475137 0.5 ] [ 0 0 0 ] [ 0.165958 0 0 ] [ 0.834042 0.834042 0 ] [ 0 0.165958 0 ] [ 0.629532 0 0 ] [ 0.370468 0.370468 0 ] [ 0 0.629532 0 ] [ 0.833554 0.308691 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.5598027295 "source-unit" "angstrom" } "c" { "source-value" 4.503013 "source-unit" "angstrom" } }