{ "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" [ [ 0.636783 0.592669 0.815197 ] [ 0.363217 0.092669 0.684803 ] [ 0.363217 0.407331 0.184803 ] [ 0.636783 0.907331 0.315197 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.805533 0.268152 0.129944 ] [ 0.194467 0.768152 0.370056 ] [ 0.194467 0.731848 0.870056 ] [ 0.805533 0.231848 0.629944 ] [ 0.62194 0.168772 0.093951 ] [ 0.37806 0.668772 0.406049 ] [ 0.785818 0.075304 0.674894 ] [ 0.214182 0.575304 0.825106 ] [ 0.214182 0.924696 0.325106 ] [ 0.785818 0.424696 0.174894 ] [ 0.017872 0.276699 0.619008 ] [ 0.982128 0.776699 0.880992 ] [ 0.982128 0.723301 0.380992 ] [ 0.017872 0.223301 0.119008 ] [ 0.62194 0.331228 0.593951 ] [ 0.37806 0.831228 0.906049 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Cu" "Cu" "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" 5.76299643121 "source-unit" "angstrom" } "b" { "source-value" 8.14997782 "source-unit" "angstrom" } "c" { "source-value" 6.30704236357 "source-unit" "angstrom" } "beta" { "source-value" 115.507753159 "source-unit" "degree" } }