{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn3" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.25 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.75 ] [ 0.5 0.5 0 ] [ 0 0.5 0 ] [ 0.75 0.25 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.252642 0.255279 0.437905 ] [ 0.562095 0.747358 0.255279 ] [ 0.437905 0.747358 0.744721 ] [ 0.255279 0.562095 0.747358 ] [ 0.747358 0.744721 0.437905 ] [ 0.755279 0.062095 0.752642 ] [ 0.062095 0.752642 0.755279 ] [ 0.562095 0.252642 0.744721 ] [ 0.255279 0.437905 0.252642 ] [ 0.752642 0.244721 0.937905 ] [ 0.744721 0.562095 0.252642 ] [ 0.247358 0.244721 0.062095 ] [ 0.252642 0.744721 0.562095 ] [ 0.755279 0.937905 0.247358 ] [ 0.437905 0.252642 0.255279 ] [ 0.244721 0.937905 0.752642 ] [ 0.244721 0.062095 0.247358 ] [ 0.937905 0.752642 0.244721 ] [ 0.744721 0.437905 0.747358 ] [ 0.747358 0.255279 0.562095 ] [ 0.247358 0.755279 0.937905 ] [ 0.752642 0.755279 0.062095 ] [ 0.937905 0.247358 0.755279 ] [ 0.062095 0.247358 0.244721 ] [ 0.255766 0.000731 0.652337 ] [ 0.755766 0.500731 0.847663 ] [ 0.152337 0.755766 0.499269 ] [ 0.999269 0.347663 0.255766 ] [ 0.652337 0.255766 0.000731 ] [ 0.999805 0.855917 0.227149 ] [ 0.144083 0.227149 0.000195 ] [ 0.727149 0.500195 0.355917 ] [ 0.347663 0.744234 0.000731 ] [ 0.772851 0.999805 0.144083 ] [ 0.847663 0.755766 0.500731 ] [ 0.144083 0.772851 0.999805 ] [ 0.499269 0.152337 0.755766 ] [ 0.644083 0.727149 0.499805 ] [ 0.772851 0.000195 0.855917 ] [ 0.652337 0.744234 0.999269 ] [ 0.644083 0.272851 0.500195 ] [ 0.000731 0.652337 0.255766 ] [ 0.847663 0.244234 0.499269 ] [ 0.855917 0.772851 0.000195 ] [ 0.272851 0.500195 0.644083 ] [ 0.000731 0.347663 0.744234 ] [ 0.999805 0.144083 0.772851 ] [ 0.499269 0.847663 0.244234 ] [ 0.755766 0.499269 0.152337 ] [ 0.000195 0.144083 0.227149 ] [ 0.152337 0.244234 0.500731 ] [ 0.744234 0.000731 0.347663 ] [ 0.347663 0.255766 0.999269 ] [ 0.272851 0.499805 0.355917 ] [ 0.500195 0.355917 0.727149 ] [ 0.355917 0.727149 0.500195 ] [ 0.999269 0.652337 0.744234 ] [ 0.499805 0.644083 0.727149 ] [ 0.500731 0.847663 0.755766 ] [ 0.255766 0.999269 0.347663 ] [ 0.500195 0.644083 0.272851 ] [ 0.500731 0.152337 0.244234 ] [ 0.744234 0.999269 0.652337 ] [ 0.244234 0.499269 0.847663 ] [ 0.855917 0.227149 0.999805 ] [ 0.000195 0.855917 0.772851 ] [ 0.227149 0.000195 0.144083 ] [ 0.355917 0.272851 0.499805 ] [ 0.244234 0.500731 0.152337 ] [ 0.727149 0.499805 0.644083 ] [ 0.499805 0.355917 0.272851 ] [ 0.227149 0.999805 0.855917 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Ce" "Ce" "Fe" "Fe" "Fe" "Fe" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" "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" 10.50445578 "source-unit" "angstrom" } }