{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.006318 0.982925 0.771092 ] [ 0.493682 0.482925 0.228908 ] [ 0.993682 0.017075 0.228908 ] [ 0.506318 0.517075 0.771092 ] [ 0.058654 0.57185 0.287124 ] [ 0.441346 0.07185 0.712876 ] [ 0.941346 0.42815 0.712876 ] [ 0.558654 0.92815 0.287124 ] [ 0.463635 0.017927 0.066776 ] [ 0.036365 0.517927 0.933224 ] [ 0.536365 0.982073 0.933224 ] [ 0.963635 0.482073 0.066776 ] [ 0.571659 0.9165 0.497498 ] [ 0.928341 0.4165 0.502502 ] [ 0.428341 0.0835 0.502502 ] [ 0.071659 0.5835 0.497498 ] [ 0.563534 0.931137 0.161438 ] [ 0.936466 0.431137 0.838562 ] [ 0.436466 0.068863 0.838562 ] [ 0.063534 0.568863 0.161438 ] [ 0.177238 0.622761 0.927937 ] [ 0.322762 0.122761 0.072063 ] [ 0.822762 0.377239 0.072063 ] [ 0.677238 0.877239 0.927937 ] [ 0.112101 0.634272 0.384921 ] [ 0.387899 0.134272 0.615079 ] [ 0.887899 0.365728 0.615079 ] [ 0.612101 0.865728 0.384921 ] [ 0.857589 0.337633 0.402124 ] [ 0.642411 0.837633 0.597876 ] [ 0.142411 0.662367 0.597876 ] [ 0.357589 0.162367 0.402124 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "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" 7.05843322 "source-unit" "angstrom" } "b" { "source-value" 7.067781 "source-unit" "angstrom" } "c" { "source-value" 10.49723231 "source-unit" "angstrom" } "beta" { "source-value" 97.9134141 "source-unit" "degree" } }