{ "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 0.430586 0.75 ] [ 0 0.569414 0.25 ] [ 0.5 0.930586 0.75 ] [ 0.5 0.069414 0.25 ] [ 0.092728 0.301646 0.651988 ] [ 0.907272 0.301646 0.848012 ] [ 0.907272 0.698354 0.348012 ] [ 0.232971 0.935447 0.657463 ] [ 0.767029 0.064553 0.342537 ] [ 0.232971 0.064553 0.157463 ] [ 0.092728 0.698354 0.151988 ] [ 0.767029 0.935447 0.842537 ] [ 0.592728 0.801646 0.651988 ] [ 0.407272 0.801646 0.848012 ] [ 0.407272 0.198354 0.348012 ] [ 0.732971 0.435447 0.657463 ] [ 0.267029 0.564553 0.342537 ] [ 0.732971 0.564553 0.157463 ] [ 0.592728 0.198354 0.151988 ] [ 0.267029 0.435447 0.842537 ] [ 0.371546 0.10148 0.86612 ] [ 0.371546 0.89852 0.36612 ] [ 0.628454 0.89852 0.13388 ] [ 0.628454 0.10148 0.63388 ] [ 0.871546 0.60148 0.86612 ] [ 0.871546 0.39852 0.36612 ] [ 0.128454 0.39852 0.13388 ] [ 0.128454 0.60148 0.63388 ] [ 0.924637 0.935102 0.891962 ] [ 0.075363 0.064898 0.108038 ] [ 0.924637 0.064898 0.391962 ] [ 0.856198 0.777859 0.406693 ] [ 0.143802 0.777859 0.093307 ] [ 0.075363 0.935102 0.608038 ] [ 0.143802 0.222141 0.593307 ] [ 0.856198 0.222141 0.906693 ] [ 0.424637 0.435102 0.891962 ] [ 0.575363 0.564898 0.108038 ] [ 0.424637 0.564898 0.391962 ] [ 0.356198 0.277859 0.406693 ] [ 0.643802 0.277859 0.093307 ] [ 0.575363 0.435102 0.608038 ] [ 0.643802 0.722141 0.593307 ] [ 0.356198 0.722141 0.906693 ] ] } "species" { "source-value" [ "Os" "Os" "Os" "Os" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.69897159811 "source-unit" "angstrom" } "b" { "source-value" 10.3620043837 "source-unit" "angstrom" } "c" { "source-value" 11.8166115218 "source-unit" "angstrom" } "beta" { "source-value" 96.5021516854 "source-unit" "degree" } }