{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.590017 ] [ 0.666667 0.333333 0.090017 ] [ 0.666667 0.333333 0.409983 ] [ 0.333333 0.666667 0.909983 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.654094 ] [ 0.333333 0.666667 0.154094 ] [ 0.666667 0.333333 0.845906 ] [ 0.333333 0.666667 0.345906 ] [ 0.171035 0.828965 0.084335 ] [ 0.171035 0.34207 0.084335 ] [ 0.65793 0.828965 0.084335 ] [ 0.34207 0.171035 0.584335 ] [ 0.828965 0.65793 0.915665 ] [ 0.828965 0.171035 0.584335 ] [ 0.828965 0.65793 0.584335 ] [ 0.171035 0.828965 0.415665 ] [ 0.65793 0.828965 0.415665 ] [ 0.34207 0.171035 0.915665 ] [ 0.828965 0.171035 0.915665 ] [ 0.171035 0.34207 0.415665 ] [ 0.484134 0.968268 0.25 ] [ 0.515866 0.484134 0.75 ] [ 0.968268 0.484134 0.75 ] [ 0.031732 0.515866 0.25 ] [ 0.484134 0.515866 0.25 ] [ 0.515866 0.031732 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.86141737359 "source-unit" "angstrom" } "c" { "source-value" 14.43185571 "source-unit" "angstrom" } }