{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31c" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.668722 0.975228 0.143318 ] [ 0.024772 0.693494 0.143318 ] [ 0.306506 0.331278 0.143318 ] [ 0.024772 0.331278 0.356682 ] [ 0.331278 0.306506 0.643318 ] [ 0.693494 0.024772 0.643318 ] [ 0.975228 0.668722 0.643318 ] [ 0.693494 0.668722 0.856682 ] [ 0.975228 0.306506 0.856682 ] [ 0.331278 0.024772 0.856682 ] [ 0.668722 0.693494 0.356682 ] [ 0.306506 0.975228 0.356682 ] ] } "species" { "source-value" [ "Zr" "Zr" "Fe" "Fe" "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" } "a" { "source-value" 6.36425228908 "source-unit" "angstrom" } "c" { "source-value" 13.33921597 "source-unit" "angstrom" } }