{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.221629 0.370932 0.922592 ] [ 0.367205 0.99363 0.68242 ] [ 0.870932 0.278371 0.577408 ] [ 0.778371 0.370932 0.422592 ] [ 0.635585 0.864415 0 ] [ 0.867205 0.00637 0.56758 ] [ 0.278371 0.629068 0.827408 ] [ 0.721629 0.129068 0.922592 ] [ 0.870932 0.778371 0.672592 ] [ 0.721629 0.629068 0.327408 ] [ 0.370932 0.721629 0.672592 ] [ 0.778371 0.629068 0.922592 ] [ 0.50637 0.867205 0.81758 ] [ 0.99363 0.367205 0.81758 ] [ 0.629068 0.221629 0.077408 ] [ 0.364415 0.135585 0 ] [ 0.49363 0.132795 0.81758 ] [ 0.50637 0.132795 0.31758 ] [ 0.99363 0.132795 0.93242 ] [ 0.635585 0.135585 0.5 ] [ 0.864415 0.864415 0.25 ] [ 0.864415 0.364415 0 ] [ 0.867205 0.99363 0.06758 ] [ 0.50637 0.632795 0.93242 ] [ 0.135585 0.864415 0.75 ] [ 0.867205 0.50637 0.68242 ] [ 0.870932 0.721629 0.077408 ] [ 0.629068 0.721629 0.172592 ] [ 0.864415 0.135585 0.75 ] [ 0.629068 0.278371 0.672592 ] [ 0.632795 0.49363 0.06758 ] [ 0.632795 0.00637 0.68242 ] [ 0.99363 0.867205 0.43242 ] [ 0.632795 0.99363 0.18242 ] [ 0.721629 0.370932 0.827408 ] [ 0.132795 0.00637 0.06758 ] [ 0.129068 0.278371 0.077408 ] [ 0.00637 0.867205 0.93242 ] [ 0.778371 0.870932 0.827408 ] [ 0.635585 0.635585 0.75 ] [ 0.721629 0.870932 0.422592 ] [ 0.867205 0.49363 0.18242 ] [ 0.370932 0.778371 0.077408 ] [ 0.278371 0.870932 0.922592 ] [ 0.135585 0.364415 0.5 ] [ 0.367205 0.50637 0.06758 ] [ 0.778371 0.129068 0.327408 ] [ 0.221629 0.629068 0.422592 ] [ 0.370932 0.278371 0.172592 ] [ 0.221629 0.129068 0.827408 ] [ 0.870932 0.221629 0.172592 ] [ 0.278371 0.129068 0.422592 ] [ 0.00637 0.367205 0.31758 ] [ 0.49363 0.867205 0.31758 ] [ 0.129068 0.721629 0.577408 ] [ 0.864415 0.635585 0.5 ] [ 0.99363 0.632795 0.31758 ] [ 0.00637 0.632795 0.81758 ] [ 0.49363 0.632795 0.43242 ] [ 0.135585 0.635585 0 ] [ 0.364415 0.364415 0.75 ] [ 0.364415 0.864415 0.5 ] [ 0.367205 0.49363 0.56758 ] [ 0.00637 0.132795 0.43242 ] [ 0.635585 0.364415 0.25 ] [ 0.367205 0.00637 0.18242 ] [ 0.370932 0.221629 0.577408 ] [ 0.129068 0.221629 0.672592 ] [ 0.364415 0.635585 0.25 ] [ 0.129068 0.778371 0.172592 ] [ 0.132795 0.99363 0.56758 ] [ 0.132795 0.50637 0.18242 ] [ 0.49363 0.367205 0.93242 ] [ 0.132795 0.49363 0.68242 ] [ 0.221629 0.870932 0.327408 ] [ 0.632795 0.50637 0.56758 ] [ 0.629068 0.778371 0.577408 ] [ 0.50637 0.367205 0.43242 ] [ 0.278371 0.370932 0.327408 ] [ 0.135585 0.135585 0.25 ] [ 0.677746 0.343255 0.967853 ] [ 0.843255 0.677746 0.217853 ] [ 0.461845 0.821649 0.953252 ] [ 0.853102 0.75 0.375 ] [ 0.97582 0.132074 0.628278 ] [ 0.461845 0.178351 0.453252 ] [ 0.538155 0.178351 0.953252 ] [ 0.678351 0.538155 0.203252 ] [ 0.461845 0.678351 0.796748 ] [ 0.843255 0.177746 0.032147 ] [ 0.646898 0.25 0.375 ] [ 0.038155 0.321649 0.953252 ] [ 0.52418 0.867926 0.121722 ] [ 0.75 0.853102 0.125 ] [ 0.038155 0.178351 0.796748 ] [ 0.25 0.146898 0.125 ] [ 0.97582 0.867926 0.128278 ] [ 0.367926 0.02418 0.878278 ] [ 0.656745 0.322254 0.532147 ] [ 0.178351 0.961845 0.203252 ] [ 0.52418 0.132074 0.621722 ] [ 0.47582 0.867926 0.621722 ] [ 0.97582 0.632074 0.621722 ] [ 0.677746 0.156745 0.782147 ] [ 0.867926 0.47582 0.878278 ] [ 0.646898 0.75 0.875 ] [ 0.156745 0.677746 0.717853 ] [ 0.75 0.146898 0.625 ] [ 0.632074 0.97582 0.878278 ] [ 0.678351 0.038155 0.046748 ] [ 0.677746 0.843255 0.282147 ] [ 0.821649 0.038155 0.203252 ] [ 0.25 0.853102 0.625 ] [ 0.853102 0.25 0.875 ] [ 0.177746 0.156745 0.967853 ] [ 0.632074 0.52418 0.871722 ] [ 0.343255 0.322254 0.032147 ] [ 0.867926 0.02418 0.871722 ] [ 0.678351 0.961845 0.546748 ] [ 0.02418 0.132074 0.128278 ] [ 0.038155 0.821649 0.296748 ] [ 0.821649 0.961845 0.703252 ] [ 0.822254 0.843255 0.967853 ] [ 0.843255 0.322254 0.717853 ] [ 0.132074 0.97582 0.871722 ] [ 0.961845 0.821649 0.796748 ] [ 0.821649 0.461845 0.546748 ] [ 0.656745 0.677746 0.032147 ] [ 0.52418 0.367926 0.128278 ] [ 0.632074 0.02418 0.378278 ] [ 0.867926 0.97582 0.371722 ] [ 0.822254 0.656745 0.782147 ] [ 0.322254 0.843255 0.782147 ] [ 0.321649 0.038155 0.546748 ] [ 0.822254 0.156745 0.467853 ] [ 0.656745 0.822254 0.717853 ] [ 0.177746 0.843255 0.467853 ] [ 0.343255 0.177746 0.717853 ] [ 0.961845 0.321649 0.453252 ] [ 0.353102 0.25 0.875 ] [ 0.47582 0.632074 0.128278 ] [ 0.961845 0.678351 0.953252 ] [ 0.038155 0.678351 0.453252 ] [ 0.178351 0.038155 0.703252 ] [ 0.961845 0.178351 0.296748 ] [ 0.343255 0.677746 0.532147 ] [ 0.146898 0.75 0.875 ] [ 0.538155 0.821649 0.453252 ] [ 0.02418 0.367926 0.621722 ] [ 0.25 0.353102 0.625 ] [ 0.538155 0.678351 0.296748 ] [ 0.75 0.646898 0.625 ] [ 0.47582 0.367926 0.628278 ] [ 0.867926 0.52418 0.378278 ] [ 0.156745 0.822254 0.032147 ] [ 0.678351 0.461845 0.703252 ] [ 0.02418 0.632074 0.121722 ] [ 0.97582 0.367926 0.121722 ] [ 0.47582 0.132074 0.121722 ] [ 0.177746 0.656745 0.282147 ] [ 0.367926 0.97582 0.378278 ] [ 0.146898 0.25 0.375 ] [ 0.656745 0.177746 0.217853 ] [ 0.25 0.646898 0.125 ] [ 0.132074 0.47582 0.378278 ] [ 0.178351 0.538155 0.546748 ] [ 0.177746 0.343255 0.782147 ] [ 0.321649 0.538155 0.703252 ] [ 0.75 0.353102 0.125 ] [ 0.353102 0.75 0.375 ] [ 0.677746 0.656745 0.467853 ] [ 0.132074 0.02418 0.371722 ] [ 0.843255 0.822254 0.532147 ] [ 0.367926 0.52418 0.371722 ] [ 0.178351 0.461845 0.046748 ] [ 0.52418 0.632074 0.628278 ] [ 0.538155 0.321649 0.796748 ] [ 0.321649 0.461845 0.203252 ] [ 0.322254 0.343255 0.467853 ] [ 0.343255 0.822254 0.217853 ] [ 0.632074 0.47582 0.371722 ] [ 0.461845 0.321649 0.296748 ] [ 0.321649 0.961845 0.046748 ] [ 0.156745 0.177746 0.532147 ] [ 0.02418 0.867926 0.628278 ] [ 0.132074 0.52418 0.878278 ] [ 0.367926 0.47582 0.871722 ] [ 0.322254 0.156745 0.282147 ] [ 0.822254 0.343255 0.282147 ] [ 0.821649 0.538155 0.046748 ] [ 0.322254 0.656745 0.967853 ] [ 0.156745 0.322254 0.217853 ] [ 0 0 0 ] [ 0.5 0 0.75 ] [ 0.5 0.5 0 ] [ 0 0.5 0.75 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.25 ] [ 0 0 0.5 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 15.0486555363 "source-unit" "angstrom" } "c" { "source-value" 20.0127247936 "source-unit" "angstrom" } }