{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.145619 0.729312 0.75 ] [ 0.270688 0.416307 0.75 ] [ 0.583693 0.854381 0.75 ] [ 0.854381 0.270688 0.25 ] [ 0.729312 0.583693 0.25 ] [ 0.416307 0.145619 0.25 ] [ 0.100415 0.540516 0.621727 ] [ 0.459484 0.559899 0.621727 ] [ 0.440101 0.899585 0.621727 ] [ 0.899585 0.459484 0.121727 ] [ 0.540516 0.440101 0.121727 ] [ 0.559899 0.100415 0.121727 ] [ 0.899585 0.459484 0.378273 ] [ 0.540516 0.440101 0.378273 ] [ 0.559899 0.100415 0.378273 ] [ 0.100415 0.540516 0.878273 ] [ 0.459484 0.559899 0.878273 ] [ 0.440101 0.899585 0.878273 ] [ 0.160956 0.620073 0.75 ] [ 0.379927 0.540883 0.75 ] [ 0.459117 0.839044 0.75 ] [ 0.839044 0.379927 0.25 ] [ 0.620073 0.459117 0.25 ] [ 0.540883 0.160956 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.895272 0.151859 0.75 ] [ 0.848141 0.743413 0.75 ] [ 0.256587 0.104728 0.75 ] [ 0.104728 0.848141 0.25 ] [ 0.151859 0.256587 0.25 ] [ 0.743413 0.895272 0.25 ] ] } "species" { "source-value" [ "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "N" "N" "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" } "a" { "source-value" 9.29711948 "source-unit" "angstrom" } "c" { "source-value" 6.82666858 "source-unit" "angstrom" } }