{ "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" [ [ 0.967331 0.623945 0.25 ] [ 0.623945 0.656614 0.75 ] [ 0.376055 0.343386 0.25 ] [ 0.032669 0.376055 0.75 ] [ 0.343386 0.967331 0.75 ] [ 0.656614 0.032669 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.995217 0.166221 0.25 ] [ 0.833779 0.828996 0.25 ] [ 0.166221 0.171004 0.75 ] [ 0.828996 0.995217 0.75 ] [ 0.171004 0.004783 0.25 ] [ 0.004783 0.833779 0.75 ] [ 0.555942 0.398435 0.75 ] [ 0.398435 0.842494 0.25 ] [ 0.707944 0.913878 0.75 ] [ 0.913878 0.205934 0.25 ] [ 0.601565 0.157506 0.75 ] [ 0.842494 0.444058 0.75 ] [ 0.205934 0.292056 0.75 ] [ 0.157506 0.555942 0.25 ] [ 0.086122 0.794066 0.75 ] [ 0.292056 0.086122 0.25 ] [ 0.444058 0.601565 0.25 ] [ 0.794066 0.707944 0.25 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "B" "B" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.10351318829 "source-unit" "angstrom" } "c" { "source-value" 3.20046393 "source-unit" "angstrom" } }