{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2me" } "basis-atom-coordinates" { "source-value" [ [ 0.293446 0.786562 0.17305 ] [ 0.293446 0.286562 0.82695 ] [ 0.252459 0.254277 0.970995 ] [ 0.252459 0.754277 0.029005 ] [ 0.258426 0.192171 0.25 ] [ 0.307153 0.712811 0.898209 ] [ 0.307153 0.212811 0.101791 ] [ 0.692847 0.712811 0.101791 ] [ 0.692847 0.212811 0.898209 ] [ 0.741574 0.692171 0.25 ] [ 0.747541 0.754277 0.970995 ] [ 0.747541 0.254277 0.029005 ] [ 0.706554 0.786562 0.82695 ] [ 0.706554 0.286562 0.17305 ] [ 0.293446 0.286562 0.67305 ] [ 0.293446 0.786562 0.32695 ] [ 0.252459 0.754277 0.470995 ] [ 0.252459 0.254277 0.529005 ] [ 0.258426 0.692171 0.75 ] [ 0.307153 0.212811 0.398209 ] [ 0.307153 0.712811 0.601791 ] [ 0.692847 0.212811 0.601791 ] [ 0.692847 0.712811 0.398209 ] [ 0.741574 0.192171 0.75 ] [ 0.747541 0.254277 0.470995 ] [ 0.747541 0.754277 0.529005 ] [ 0.706554 0.286562 0.32695 ] [ 0.706554 0.786562 0.67305 ] [ 0 0.983025 0 ] [ 0 0.483025 0 ] [ 0.477771 0.014012 0.853842 ] [ 0.477771 0.514012 0.146158 ] [ 0.492645 0.968985 0.926463 ] [ 0.492645 0.468985 0.073537 ] [ 0.5 0.505325 0 ] [ 0.5 0.005325 0 ] [ 0.507355 0.968985 0.073537 ] [ 0.507355 0.468985 0.926463 ] [ 0.522229 0.514012 0.853842 ] [ 0.522229 0.014012 0.146158 ] [ 0 0.483025 0.5 ] [ 0 0.983025 0.5 ] [ 0.477771 0.514012 0.353842 ] [ 0.477771 0.014012 0.646158 ] [ 0.492645 0.468985 0.426463 ] [ 0.492645 0.968985 0.573537 ] [ 0.5 0.005325 0.5 ] [ 0.5 0.505325 0.5 ] [ 0.507355 0.468985 0.573537 ] [ 0.507355 0.968985 0.426463 ] [ 0.522229 0.014012 0.353842 ] [ 0.522229 0.514012 0.646158 ] [ 0.048277 0.596549 0.935642 ] [ 0.048277 0.096549 0.064358 ] [ 0.081985 0.357084 0.868732 ] [ 0.081985 0.857084 0.131268 ] [ 0.107938 0.836508 0.25 ] [ 0.126516 0.146785 0.196671 ] [ 0.126516 0.646785 0.803329 ] [ 0.460955 0.981655 0.782201 ] [ 0.460955 0.481655 0.217799 ] [ 0.539045 0.481655 0.782201 ] [ 0.539045 0.981655 0.217799 ] [ 0.873484 0.146785 0.803329 ] [ 0.873484 0.646785 0.196671 ] [ 0.892062 0.336508 0.25 ] [ 0.918015 0.857084 0.868732 ] [ 0.918015 0.357084 0.131268 ] [ 0.951723 0.096549 0.935642 ] [ 0.951723 0.596549 0.064358 ] [ 0.048277 0.096549 0.435642 ] [ 0.048277 0.596549 0.564358 ] [ 0.081985 0.857084 0.368732 ] [ 0.081985 0.357084 0.631268 ] [ 0.107938 0.336508 0.75 ] [ 0.126516 0.646785 0.696671 ] [ 0.126516 0.146785 0.303329 ] [ 0.460955 0.481655 0.282201 ] [ 0.460955 0.981655 0.717799 ] [ 0.539045 0.981655 0.282201 ] [ 0.539045 0.481655 0.717799 ] [ 0.873484 0.646785 0.303329 ] [ 0.873484 0.146785 0.696671 ] [ 0.892062 0.836508 0.75 ] [ 0.918015 0.357084 0.368732 ] [ 0.918015 0.857084 0.631268 ] [ 0.951723 0.596549 0.435642 ] [ 0.951723 0.096549 0.564358 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.83657009 "source-unit" "angstrom" } "b" { "source-value" 5.85302996 "source-unit" "angstrom" } "c" { "source-value" 41.6482585 "source-unit" "angstrom" } }