{ "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 ] [ 0 0 0.5 ] [ 0.535618 0.464382 0.106532 ] [ 0.071236 0.535618 0.606532 ] [ 0.464382 0.928764 0.606532 ] [ 0.535618 0.071236 0.106532 ] [ 0.928764 0.464382 0.106532 ] [ 0.071236 0.535618 0.893468 ] [ 0.464382 0.928764 0.893468 ] [ 0.464382 0.535618 0.606532 ] [ 0.464382 0.535618 0.893468 ] [ 0.535618 0.464382 0.393468 ] [ 0.928764 0.464382 0.393468 ] [ 0.535618 0.071236 0.393468 ] [ 0.20891 0.79109 0.25 ] [ 0.41782 0.20891 0.75 ] [ 0.79109 0.58218 0.75 ] [ 0.20891 0.41782 0.25 ] [ 0.58218 0.79109 0.25 ] [ 0.79109 0.20891 0.75 ] [ 0.827151 0.172849 0.25 ] [ 0.654301 0.827151 0.75 ] [ 0.172849 0.345699 0.75 ] [ 0.827151 0.654301 0.25 ] [ 0.345699 0.172849 0.25 ] [ 0.172849 0.827151 0.75 ] [ 0.333333 0.666667 0.06094 ] [ 0.666667 0.333333 0.56094 ] [ 0.666667 0.333333 0.93906 ] [ 0.333333 0.666667 0.43906 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "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" 6.76034169841 "source-unit" "angstrom" } "c" { "source-value" 11.31774611 "source-unit" "angstrom" } }