{ "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 ] [ 0.66434 0.968434 0.139935 ] [ 0.031566 0.695906 0.139935 ] [ 0.304094 0.33566 0.139935 ] [ 0.031566 0.33566 0.360065 ] [ 0.33566 0.304094 0.639935 ] [ 0.695906 0.031566 0.639935 ] [ 0.968434 0.66434 0.639935 ] [ 0.695906 0.66434 0.860065 ] [ 0.968434 0.304094 0.860065 ] [ 0.33566 0.031566 0.860065 ] [ 0.66434 0.695906 0.360065 ] [ 0.304094 0.968434 0.360065 ] ] } "species" { "source-value" [ "Hf" "Hf" "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" 6.36160509764 "source-unit" "angstrom" } "c" { "source-value" 12.87187743 "source-unit" "angstrom" } }