{ "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 ] [ 0.333333 0.666667 0.067027 ] [ 0.666667 0.333333 0.567027 ] [ 0.666667 0.333333 0.932973 ] [ 0.333333 0.666667 0.432973 ] [ 0.333333 0.666667 0.824287 ] [ 0.666667 0.333333 0.324287 ] [ 0.666667 0.333333 0.175713 ] [ 0.333333 0.666667 0.675713 ] [ 0.495199 0.990398 0.25 ] [ 0.504801 0.495199 0.75 ] [ 0.990398 0.495199 0.75 ] [ 0.009602 0.504801 0.25 ] [ 0.495199 0.504801 0.25 ] [ 0.504801 0.009602 0.75 ] [ 0.825604 0.651208 0.094028 ] [ 0.174396 0.825604 0.594028 ] [ 0.651208 0.825604 0.594028 ] [ 0.348792 0.174396 0.094028 ] [ 0.825604 0.174396 0.094028 ] [ 0.174396 0.348792 0.905972 ] [ 0.174396 0.825604 0.905972 ] [ 0.174396 0.348792 0.594028 ] [ 0.651208 0.825604 0.905972 ] [ 0.348792 0.174396 0.405972 ] [ 0.825604 0.651208 0.405972 ] [ 0.825604 0.174396 0.405972 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Nb" "Nb" "Nb" "Nb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "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" 7.8586647994 "source-unit" "angstrom" } "c" { "source-value" 18.25744087 "source-unit" "angstrom" } }