{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.879977 0.75 ] [ 0.5 0.120023 0.25 ] [ 0 0.379977 0.75 ] [ 0 0.620023 0.25 ] [ 0 0.875804 0.064866 ] [ 0 0.124196 0.935134 ] [ 0 0.875804 0.435134 ] [ 0 0.124196 0.564866 ] [ 0.5 0.375804 0.064866 ] [ 0.5 0.624196 0.935134 ] [ 0.5 0.375804 0.435134 ] [ 0.5 0.624196 0.564866 ] [ 0 0.232935 0.393368 ] [ 0 0.767065 0.606632 ] [ 0 0.767065 0.893368 ] [ 0 0.232935 0.106632 ] [ 0 0.938377 0.25 ] [ 0 0.061623 0.75 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.732935 0.393368 ] [ 0.5 0.267065 0.606632 ] [ 0.5 0.267065 0.893368 ] [ 0.5 0.732935 0.106632 ] [ 0.5 0.438377 0.25 ] [ 0.5 0.561623 0.75 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 3.07570398 "source-unit" "angstrom" } "b" { "source-value" 9.82321674 "source-unit" "angstrom" } "c" { "source-value" 10.14998739 "source-unit" "angstrom" } }