{ "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 0.881045 ] [ 0.666667 0.333333 0.381045 ] [ 0.666667 0.333333 0.118955 ] [ 0.333333 0.666667 0.618955 ] [ 0.337194 0 0 ] [ 0.337194 0.337194 0.5 ] [ 0 0.662806 0.5 ] [ 0 0.337194 0 ] [ 0.662806 0.662806 0 ] [ 0.662806 0 0.5 ] [ 0.662806 0 0 ] [ 0.662806 0.662806 0.5 ] [ 0 0.337194 0.5 ] [ 0 0.662806 0 ] [ 0.337194 0.337194 0 ] [ 0.337194 0 0.5 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "W" "W" "W" "W" ] } "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" 5.36567987798 "source-unit" "angstrom" } "c" { "source-value" 6.46966419 "source-unit" "angstrom" } }