{ "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 0.5 ] [ 0 0 0 ] [ 0.464254 0.928508 0.892589 ] [ 0.928508 0.464254 0.107411 ] [ 0.535746 0.071492 0.107411 ] [ 0.071492 0.535746 0.607411 ] [ 0.20287 0.405739 0.25 ] [ 0.79713 0.20287 0.75 ] [ 0.405739 0.20287 0.75 ] [ 0.594261 0.79713 0.25 ] [ 0.20287 0.79713 0.25 ] [ 0.79713 0.594261 0.75 ] [ 0.464254 0.928508 0.607411 ] [ 0.535746 0.464254 0.392589 ] [ 0.928508 0.464254 0.392589 ] [ 0.071492 0.535746 0.892589 ] [ 0.464254 0.535746 0.892589 ] [ 0.535746 0.071492 0.392589 ] [ 0.535746 0.464254 0.107411 ] [ 0.464254 0.535746 0.607411 ] [ 0.175863 0.351726 0.75 ] [ 0.824137 0.175863 0.25 ] [ 0.175863 0.824137 0.75 ] [ 0.824137 0.648274 0.25 ] [ 0.333333 0.666667 0.438371 ] [ 0.666667 0.333333 0.938371 ] [ 0.666667 0.333333 0.561629 ] [ 0.333333 0.666667 0.061629 ] [ 0.351726 0.175863 0.25 ] [ 0.648274 0.824137 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "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" 6.52187189006 "source-unit" "angstrom" } "c" { "source-value" 10.87539445 "source-unit" "angstrom" } }