{ "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" [ [ 0.69872 0.419184 0.268046 ] [ 0.80128 0.919184 0.231954 ] [ 0.30128 0.580816 0.731954 ] [ 0.19872 0.080816 0.768046 ] [ 0.177849 0.29513 0.209085 ] [ 0.322151 0.79513 0.290915 ] [ 0.822151 0.70487 0.790915 ] [ 0.677849 0.20487 0.709085 ] [ 0.989935 0.891368 0.055266 ] [ 0.010065 0.108632 0.944734 ] [ 0.489935 0.608632 0.555266 ] [ 0.510065 0.391368 0.444734 ] [ 0.548814 0.026701 0.305555 ] [ 0.048814 0.473299 0.805555 ] [ 0.951186 0.526701 0.194445 ] [ 0.451186 0.973299 0.694445 ] [ 0.001139 0.195971 0.422292 ] [ 0.498861 0.695971 0.077708 ] [ 0.998861 0.804029 0.577708 ] [ 0.501139 0.304029 0.922292 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.85369772256 "source-unit" "angstrom" } "b" { "source-value" 9.11777327 "source-unit" "angstrom" } "c" { "source-value" 8.04464918869 "source-unit" "angstrom" } "beta" { "source-value" 118.407659687 "source-unit" "degree" } }