{ "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" [ [ 0.546449 0.491923 0.831127 ] [ 0.132907 0.490962 0.826219 ] [ 0.632907 0.009038 0.826219 ] [ 0.867093 0.509038 0.173781 ] [ 0.453551 0.508077 0.168873 ] [ 0.046449 0.008077 0.831127 ] [ 0.367093 0.990962 0.173781 ] [ 0.953551 0.991923 0.168873 ] [ 0.259888 0.442608 0.543527 ] [ 0.240112 0.942608 0.456473 ] [ 0.740112 0.557392 0.456473 ] [ 0.759888 0.057392 0.543527 ] [ 0.468296 0.256966 0.388758 ] [ 0.031704 0.756966 0.611242 ] [ 0.531704 0.743034 0.611242 ] [ 0.968296 0.243034 0.388758 ] [ 0.358738 0.83678 0.927062 ] [ 0.141262 0.33678 0.072938 ] [ 0.641262 0.16322 0.072938 ] [ 0.858738 0.66322 0.927062 ] [ 0.473386 0.749723 0.395963 ] [ 0.026614 0.249723 0.604037 ] [ 0.526614 0.250277 0.604037 ] [ 0.973386 0.750277 0.395963 ] [ 0.366155 0.275937 0.942652 ] [ 0.133845 0.775937 0.057348 ] [ 0.633845 0.724063 0.057348 ] [ 0.866155 0.224063 0.942652 ] [ 0.811671 0.699773 0.720997 ] [ 0.311671 0.800227 0.720997 ] [ 0.188329 0.300227 0.279003 ] [ 0.688329 0.199773 0.279003 ] [ 0.106564 0.432321 0.665159 ] [ 0.07153 0.311826 0.227466 ] [ 0.57153 0.188174 0.227466 ] [ 0.92847 0.688174 0.772534 ] [ 0.213842 0.799945 0.764263 ] [ 0.286158 0.299945 0.235737 ] [ 0.786158 0.200055 0.235737 ] [ 0.713842 0.700055 0.764263 ] [ 0.397774 0.167581 0.529679 ] [ 0.102226 0.667581 0.470321 ] [ 0.602226 0.832419 0.470321 ] [ 0.897774 0.332419 0.529679 ] [ 0.479995 0.425353 0.669763 ] [ 0.020005 0.925353 0.330237 ] [ 0.234784 0.16628 0.88747 ] [ 0.979995 0.074647 0.669763 ] [ 0.606564 0.067679 0.665159 ] [ 0.893436 0.567679 0.334841 ] [ 0.393436 0.932321 0.334841 ] [ 0.42847 0.811826 0.772534 ] [ 0.617307 0.341782 0.532763 ] [ 0.882693 0.841782 0.467237 ] [ 0.382693 0.658218 0.467237 ] [ 0.117307 0.158218 0.532763 ] [ 0.293995 0.783468 0.630229 ] [ 0.793995 0.716532 0.630229 ] [ 0.706005 0.216532 0.369771 ] [ 0.206005 0.283468 0.369771 ] [ 0.871591 0.240426 0.058624 ] [ 0.628409 0.740426 0.941376 ] [ 0.128409 0.759574 0.941376 ] [ 0.371591 0.259574 0.058624 ] [ 0.860499 0.997007 0.902127 ] [ 0.639501 0.497007 0.097873 ] [ 0.139501 0.002993 0.097873 ] [ 0.360499 0.502993 0.902127 ] [ 0.995271 0.335458 0.918529 ] [ 0.504729 0.835458 0.081471 ] [ 0.004729 0.664542 0.081471 ] [ 0.495271 0.164542 0.918529 ] [ 0.734784 0.33372 0.88747 ] [ 0.765216 0.83372 0.11253 ] [ 0.265216 0.66628 0.11253 ] [ 0.520005 0.574647 0.330237 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.5786016 "source-unit" "angstrom" } "b" { "source-value" 6.7858488 "source-unit" "angstrom" } "c" { "source-value" 14.30533887 "source-unit" "angstrom" } "beta" { "source-value" 101.41888526 "source-unit" "degree" } }