{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia-3d" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0 0.75 0.375 ] [ 0 0 0 ] [ 0.75 0.25 0.75 ] [ 0.625 0 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.875 0 ] [ 0.875 0 0.75 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0 0.25 0.625 ] [ 0.25 0.625 0 ] [ 0.125 0 0.25 ] [ 0 0.75 0.875 ] [ 0.375 0 0.75 ] [ 0.5 0 0 ] [ 0.75 0.375 0 ] [ 0 0.25 0.125 ] [ 0.25 0.125 0 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.5 0.25 0.875 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.125 0.5 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.375 0.5 ] [ 0.375 0.5 0.25 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.75 0.125 ] [ 0.75 0.125 0.5 ] [ 0.625 0.5 0.75 ] [ 0.5 0.25 0.375 ] [ 0.875 0.5 0.25 ] [ 0 0.5 0.5 ] [ 0.25 0.875 0.5 ] [ 0.5 0.75 0.625 ] [ 0.75 0.625 0.5 ] [ 0.75 0.125 0 ] [ 0 0.75 0.125 ] [ 0.25 0.125 0.5 ] [ 0.125 0.5 0.25 ] [ 0.875 0.5 0.75 ] [ 0.5 0.25 0.125 ] [ 0.75 0.875 0.5 ] [ 0.125 0 0.75 ] [ 0.25 0.875 0 ] [ 0.875 0 0.25 ] [ 0 0.25 0.875 ] [ 0.5 0.75 0.875 ] [ 0.25 0.625 0.5 ] [ 0.5 0.25 0.625 ] [ 0.75 0.625 0 ] [ 0.625 0 0.75 ] [ 0.375 0 0.25 ] [ 0 0.75 0.625 ] [ 0.25 0.375 0 ] [ 0.625 0.5 0.25 ] [ 0.75 0.375 0.5 ] [ 0.375 0.5 0.75 ] [ 0.5 0.75 0.375 ] [ 0 0.25 0.375 ] [ 0.714627 0.907389 0.80311 ] [ 0.285373 0.092611 0.19689 ] [ 0.05311 0.342611 0.464627 ] [ 0.19689 0.214627 0.592611 ] [ 0.785373 0.407389 0.80311 ] [ 0.342611 0.035373 0.55311 ] [ 0.80311 0.214627 0.092611 ] [ 0.80311 0.785373 0.407389 ] [ 0.035373 0.55311 0.342611 ] [ 0.092611 0.19689 0.285373 ] [ 0.092611 0.30311 0.785373 ] [ 0.157389 0.964627 0.05311 ] [ 0.964627 0.05311 0.157389 ] [ 0.657389 0.035373 0.05311 ] [ 0.092611 0.80311 0.214627 ] [ 0.407389 0.80311 0.785373 ] [ 0.342611 0.464627 0.05311 ] [ 0.80311 0.714627 0.907389 ] [ 0.94689 0.842611 0.035373 ] [ 0.907389 0.69689 0.214627 ] [ 0.214627 0.907389 0.69689 ] [ 0.44689 0.657389 0.964627 ] [ 0.035373 0.94689 0.842611 ] [ 0.592611 0.19689 0.214627 ] [ 0.19689 0.285373 0.092611 ] [ 0.785373 0.092611 0.30311 ] [ 0.907389 0.19689 0.785373 ] [ 0.964627 0.94689 0.342611 ] [ 0.657389 0.535373 0.94689 ] [ 0.94689 0.657389 0.535373 ] [ 0.785373 0.907389 0.19689 ] [ 0.05311 0.657389 0.035373 ] [ 0.214627 0.092611 0.80311 ] [ 0.342611 0.964627 0.94689 ] [ 0.964627 0.44689 0.657389 ] [ 0.657389 0.964627 0.44689 ] [ 0.214627 0.592611 0.19689 ] [ 0.55311 0.342611 0.035373 ] [ 0.035373 0.05311 0.657389 ] [ 0.30311 0.785373 0.092611 ] [ 0.464627 0.05311 0.342611 ] [ 0.69689 0.214627 0.907389 ] [ 0.94689 0.342611 0.964627 ] [ 0.19689 0.785373 0.907389 ] [ 0.842611 0.035373 0.94689 ] [ 0.535373 0.94689 0.657389 ] [ 0.05311 0.157389 0.964627 ] [ 0.907389 0.80311 0.714627 ] [ 0.214627 0.407389 0.30311 ] [ 0.785373 0.592611 0.69689 ] [ 0.55311 0.842611 0.964627 ] [ 0.69689 0.714627 0.092611 ] [ 0.285373 0.907389 0.30311 ] [ 0.842611 0.535373 0.05311 ] [ 0.30311 0.714627 0.592611 ] [ 0.30311 0.285373 0.907389 ] [ 0.535373 0.05311 0.842611 ] [ 0.592611 0.69689 0.785373 ] [ 0.592611 0.80311 0.285373 ] [ 0.657389 0.464627 0.55311 ] [ 0.464627 0.55311 0.657389 ] [ 0.157389 0.535373 0.55311 ] [ 0.592611 0.30311 0.714627 ] [ 0.907389 0.30311 0.285373 ] [ 0.842611 0.964627 0.55311 ] [ 0.30311 0.214627 0.407389 ] [ 0.44689 0.342611 0.535373 ] [ 0.407389 0.19689 0.714627 ] [ 0.714627 0.407389 0.19689 ] [ 0.94689 0.157389 0.464627 ] [ 0.535373 0.44689 0.342611 ] [ 0.092611 0.69689 0.714627 ] [ 0.69689 0.785373 0.592611 ] [ 0.285373 0.592611 0.80311 ] [ 0.407389 0.69689 0.285373 ] [ 0.464627 0.44689 0.842611 ] [ 0.157389 0.035373 0.44689 ] [ 0.44689 0.157389 0.035373 ] [ 0.285373 0.407389 0.69689 ] [ 0.55311 0.157389 0.535373 ] [ 0.714627 0.592611 0.30311 ] [ 0.842611 0.464627 0.44689 ] [ 0.464627 0.94689 0.157389 ] [ 0.157389 0.464627 0.94689 ] [ 0.714627 0.092611 0.69689 ] [ 0.05311 0.842611 0.535373 ] [ 0.535373 0.55311 0.157389 ] [ 0.80311 0.285373 0.592611 ] [ 0.964627 0.55311 0.842611 ] [ 0.19689 0.714627 0.407389 ] [ 0.44689 0.842611 0.464627 ] [ 0.69689 0.285373 0.407389 ] [ 0.342611 0.535373 0.44689 ] [ 0.035373 0.44689 0.157389 ] [ 0.55311 0.657389 0.464627 ] [ 0.407389 0.30311 0.214627 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" 11.8754313205 "source-unit" "angstrom" } }