{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.804539 0 ] [ 0 0.195461 0.5 ] [ 0.5 0.304539 0 ] [ 0.5 0.695461 0.5 ] [ 0.359192 0 0.25 ] [ 0.640808 0 0.75 ] [ 0.859192 0.5 0.25 ] [ 0.140808 0.5 0.75 ] [ 0 0.417003 0 ] [ 0 0.582997 0.5 ] [ 0.756626 0.109228 0.909912 ] [ 0.756626 0.890772 0.590088 ] [ 0.243374 0.890772 0.409912 ] [ 0.243374 0.109228 0.090088 ] [ 0.5 0.917003 0 ] [ 0.5 0.082997 0.5 ] [ 0.256626 0.609228 0.909912 ] [ 0.256626 0.390772 0.590088 ] [ 0.743374 0.390772 0.409912 ] [ 0.743374 0.609228 0.090088 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "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" 6.25215275226 "source-unit" "angstrom" } "b" { "source-value" 8.84552697185 "source-unit" "angstrom" } "c" { "source-value" 3.80184962004 "source-unit" "angstrom" } }