{ "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 0 0.25 ] [ 0 0 0.75 ] [ 0.47569 0.95138 0.25 ] [ 0.52431 0.47569 0.75 ] [ 0.95138 0.47569 0.75 ] [ 0.04862 0.52431 0.25 ] [ 0.47569 0.52431 0.25 ] [ 0.52431 0.04862 0.75 ] [ 0.208179 0.416358 0.516166 ] [ 0.791821 0.208179 0.016166 ] [ 0.416358 0.208179 0.016166 ] [ 0.583642 0.791821 0.516166 ] [ 0.208179 0.791821 0.516166 ] [ 0.791821 0.583642 0.483834 ] [ 0.791821 0.208179 0.483834 ] [ 0.791821 0.583642 0.016166 ] [ 0.416358 0.208179 0.483834 ] [ 0.583642 0.791821 0.983834 ] [ 0.208179 0.416358 0.983834 ] [ 0.208179 0.791821 0.983834 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Ni" "Ni" ] } "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" 7.55400693983 "source-unit" "angstrom" } "c" { "source-value" 7.97031321 "source-unit" "angstrom" } }