{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.25 0.75 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.25 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.25 0.5 0.582209 ] [ 0.954651 0.197054 0.873453 ] [ 0.454651 0.302946 0.373453 ] [ 0.545349 0.197054 0.873453 ] [ 0.75 0 0.673774 ] [ 0.045349 0.302946 0.373453 ] [ 0.454651 0.197054 0.126547 ] [ 0.75 0.5 0.826226 ] [ 0.045349 0.197054 0.126547 ] [ 0.954651 0.302946 0.626547 ] [ 0.25 0 0.917791 ] [ 0.545349 0.302946 0.626547 ] [ 0.75 0 0.082209 ] [ 0.454651 0.697054 0.373453 ] [ 0.954651 0.802946 0.873453 ] [ 0.045349 0.697054 0.373453 ] [ 0.25 0.5 0.173774 ] [ 0.545349 0.802946 0.873453 ] [ 0.954651 0.697054 0.626547 ] [ 0.25 0 0.326226 ] [ 0.545349 0.697054 0.626547 ] [ 0.454651 0.802946 0.126547 ] [ 0.75 0.5 0.417791 ] [ 0.045349 0.802946 0.126547 ] [ 0.25 0 0.622515 ] [ 0.25 0.5 0.877485 ] [ 0.75 0.5 0.122515 ] [ 0.75 0 0.377485 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Cd" "Cd" "Cd" "Cd" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.19223875 "source-unit" "angstrom" } "b" { "source-value" 7.4552974 "source-unit" "angstrom" } "c" { "source-value" 10.22710982 "source-unit" "angstrom" } }