{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.05039 0.193702 0.396237 ] [ 0.94961 0.193702 0.103763 ] [ 0.94961 0.806298 0.603763 ] [ 0.05039 0.806298 0.896237 ] [ 0 0.594331 0.25 ] [ 0 0.405669 0.75 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0 ] [ 0.55039 0.693702 0.396237 ] [ 0.44961 0.693702 0.103763 ] [ 0.44961 0.306298 0.603763 ] [ 0.55039 0.306298 0.896237 ] [ 0.5 0.094331 0.25 ] [ 0.5 0.905669 0.75 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0 ] [ 0.810131 0.299045 0.85944 ] [ 0.189869 0.299045 0.64056 ] [ 0.189869 0.700955 0.14056 ] [ 0.810131 0.700955 0.35944 ] [ 0.310131 0.799045 0.85944 ] [ 0.689869 0.799045 0.64056 ] [ 0.689869 0.200955 0.14056 ] [ 0.310131 0.200955 0.35944 ] [ 0.920318 0.175285 0.560717 ] [ 0.079682 0.175285 0.939283 ] [ 0.079682 0.824715 0.439283 ] [ 0.920318 0.824715 0.060717 ] [ 0.420318 0.675285 0.560717 ] [ 0.579682 0.675285 0.939283 ] [ 0.579682 0.324715 0.439283 ] [ 0.420318 0.324715 0.060717 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 12.3095384865 "source-unit" "angstrom" } "b" { "source-value" 6.10631219 "source-unit" "angstrom" } "c" { "source-value" 9.75211371283 "source-unit" "angstrom" } "beta" { "source-value" 105.613203426 "source-unit" "degree" } }