{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.792871 ] [ 0 0.792871 0 ] [ 0 0 0.207129 ] [ 0 0.207129 0 ] [ 0.792871 0 0 ] [ 0.207129 0 0 ] [ 0 0.5 0.292871 ] [ 0 0.292871 0.5 ] [ 0 0.5 0.707129 ] [ 0 0.707129 0.5 ] [ 0.792871 0.5 0.5 ] [ 0.207129 0.5 0.5 ] [ 0.5 0 0.292871 ] [ 0.5 0.792871 0.5 ] [ 0.5 0 0.707129 ] [ 0.5 0.207129 0.5 ] [ 0.292871 0 0.5 ] [ 0.707129 0 0.5 ] [ 0.5 0.5 0.792871 ] [ 0.5 0.292871 0 ] [ 0.5 0.5 0.207129 ] [ 0.5 0.707129 0 ] [ 0.292871 0.5 0 ] [ 0.707129 0.5 0 ] [ 0.880533 0.119467 0.380533 ] [ 0.169071 0.830929 0.830929 ] [ 0.119467 0.119467 0.380533 ] [ 0.669071 0.169071 0.330929 ] [ 0.330929 0.830929 0.669071 ] [ 0.669071 0.830929 0.669071 ] [ 0.330929 0.169071 0.330929 ] [ 0.880533 0.880533 0.619467 ] [ 0.169071 0.169071 0.169071 ] [ 0.119467 0.880533 0.619467 ] [ 0.619467 0.119467 0.119467 ] [ 0.380533 0.119467 0.119467 ] [ 0.380533 0.880533 0.880533 ] [ 0.830929 0.830929 0.830929 ] [ 0.619467 0.880533 0.880533 ] [ 0.830929 0.169071 0.169071 ] [ 0.880533 0.619467 0.880533 ] [ 0.169071 0.330929 0.330929 ] [ 0.119467 0.619467 0.880533 ] [ 0.669071 0.669071 0.830929 ] [ 0.330929 0.330929 0.169071 ] [ 0.669071 0.330929 0.169071 ] [ 0.330929 0.669071 0.830929 ] [ 0.880533 0.380533 0.119467 ] [ 0.169071 0.669071 0.669071 ] [ 0.119467 0.380533 0.119467 ] [ 0.619467 0.619467 0.619467 ] [ 0.380533 0.619467 0.619467 ] [ 0.380533 0.380533 0.380533 ] [ 0.830929 0.330929 0.330929 ] [ 0.619467 0.380533 0.380533 ] [ 0.830929 0.669071 0.669071 ] [ 0.380533 0.119467 0.880533 ] [ 0.669071 0.830929 0.330929 ] [ 0.619467 0.119467 0.880533 ] [ 0.169071 0.169071 0.830929 ] [ 0.830929 0.830929 0.169071 ] [ 0.169071 0.830929 0.169071 ] [ 0.830929 0.169071 0.830929 ] [ 0.380533 0.880533 0.119467 ] [ 0.669071 0.169071 0.669071 ] [ 0.619467 0.880533 0.119467 ] [ 0.119467 0.119467 0.619467 ] [ 0.880533 0.119467 0.619467 ] [ 0.880533 0.880533 0.380533 ] [ 0.330929 0.830929 0.330929 ] [ 0.119467 0.880533 0.380533 ] [ 0.330929 0.169071 0.669071 ] [ 0.380533 0.619467 0.380533 ] [ 0.669071 0.330929 0.830929 ] [ 0.619467 0.619467 0.380533 ] [ 0.169071 0.669071 0.330929 ] [ 0.830929 0.330929 0.669071 ] [ 0.169071 0.330929 0.669071 ] [ 0.830929 0.669071 0.330929 ] [ 0.380533 0.380533 0.619467 ] [ 0.669071 0.669071 0.169071 ] [ 0.619467 0.380533 0.619467 ] [ 0.119467 0.619467 0.119467 ] [ 0.880533 0.619467 0.119467 ] [ 0.880533 0.380533 0.880533 ] [ 0.330929 0.330929 0.830929 ] [ 0.119467 0.380533 0.880533 ] [ 0.330929 0.669071 0.169071 ] [ 0.5 0.75 0.75 ] [ 0.75 0 0.25 ] [ 0.5 0 0 ] [ 0.75 0 0.75 ] [ 0 0.75 0.75 ] [ 0.75 0.75 0.5 ] [ 0.75 0.75 0 ] [ 0.5 0.25 0.25 ] [ 0.75 0.5 0.75 ] [ 0.5 0.5 0.5 ] [ 0.75 0.5 0.25 ] [ 0 0.25 0.25 ] [ 0.75 0.25 0 ] [ 0.75 0.25 0.5 ] [ 0 0.75 0.25 ] [ 0.25 0 0.75 ] [ 0 0 0.5 ] [ 0.25 0 0.25 ] [ 0.5 0.75 0.25 ] [ 0.25 0.75 0 ] [ 0.25 0.75 0.5 ] [ 0 0.25 0.75 ] [ 0.25 0.5 0.25 ] [ 0 0.5 0 ] [ 0.25 0.5 0.75 ] [ 0.5 0.25 0.75 ] [ 0.25 0.25 0.5 ] [ 0.25 0.25 0 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 11.6308634466 "source-unit" "angstrom" } }