{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn3" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.999104 0.826258 0.693052 ] [ 0.000896 0.826258 0.306948 ] [ 0.806948 0.500896 0.673742 ] [ 0.806948 0.499104 0.326258 ] [ 0.826258 0.693052 0.999104 ] [ 0.999104 0.173742 0.306948 ] [ 0.673742 0.193052 0.499104 ] [ 0.826258 0.306948 0.000896 ] [ 0.500896 0.326258 0.193052 ] [ 0.673742 0.806948 0.500896 ] [ 0.693052 0.000896 0.173742 ] [ 0.499104 0.326258 0.806948 ] [ 0.693052 0.999104 0.826258 ] [ 0.306948 0.999104 0.173742 ] [ 0.499104 0.673742 0.193052 ] [ 0.306948 0.000896 0.826258 ] [ 0.326258 0.193052 0.500896 ] [ 0.500896 0.673742 0.806948 ] [ 0.173742 0.693052 0.000896 ] [ 0.326258 0.806948 0.499104 ] [ 0.173742 0.306948 0.999104 ] [ 0.193052 0.499104 0.673742 ] [ 0.193052 0.500896 0.326258 ] [ 0.000896 0.173742 0.693052 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ga" "Ga" "Ga" "Ga" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.47962401 "source-unit" "angstrom" } }