{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.833156 0 ] [ 0.5 0.166844 0 ] [ 0 0.333156 0 ] [ 0 0.666844 0 ] [ 0.950045 0 0.845687 ] [ 0.049955 0 0.154313 ] [ 0.450045 0.5 0.845687 ] [ 0.549955 0.5 0.154313 ] [ 0.769083 0.155427 0.766619 ] [ 0.230917 0.155427 0.233381 ] [ 0.764302 0 0.232933 ] [ 0.235698 0 0.767067 ] [ 0.230917 0.844573 0.233381 ] [ 0.769083 0.844573 0.766619 ] [ 0.269083 0.655427 0.766619 ] [ 0.730917 0.655427 0.233381 ] [ 0.264302 0.5 0.232933 ] [ 0.735698 0.5 0.767067 ] [ 0.730917 0.344573 0.233381 ] [ 0.269083 0.344573 0.766619 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.29858059694 "source-unit" "angstrom" } "b" { "source-value" 10.9115265247 "source-unit" "angstrom" } "c" { "source-value" 7.59302154796 "source-unit" "angstrom" } "beta" { "source-value" 105.58061428 "source-unit" "degree" } }