{ "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 0.074577 ] [ 0.666667 0.333333 0.574577 ] [ 0.666667 0.333333 0.925423 ] [ 0.333333 0.666667 0.425423 ] [ 0.333333 0.666667 0.835089 ] [ 0.666667 0.333333 0.335089 ] [ 0.666667 0.333333 0.164911 ] [ 0.333333 0.666667 0.664911 ] [ 0.519647 0.039294 0.25 ] [ 0.480353 0.519647 0.75 ] [ 0.039294 0.519647 0.75 ] [ 0.960706 0.480353 0.25 ] [ 0.519647 0.480353 0.25 ] [ 0.480353 0.960706 0.75 ] [ 0.81733 0.63466 0.095402 ] [ 0.18267 0.81733 0.595402 ] [ 0.63466 0.81733 0.595402 ] [ 0.36534 0.18267 0.095402 ] [ 0.81733 0.18267 0.095402 ] [ 0.18267 0.36534 0.904598 ] [ 0.18267 0.81733 0.904598 ] [ 0.18267 0.36534 0.595402 ] [ 0.63466 0.81733 0.904598 ] [ 0.36534 0.18267 0.404598 ] [ 0.81733 0.63466 0.404598 ] [ 0.81733 0.18267 0.404598 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "V" "V" "V" "V" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "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" 7.48688788626 "source-unit" "angstrom" } "c" { "source-value" 18.2806687 "source-unit" "angstrom" } }