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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Bi2I6 <Bi-Bi> <Bi-I><> <><><> <Bi-I> GR=PW91D Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Bi 4.37240200 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 I 3.30276700 +1 54.7610839 +1 0.0000000 +0 1 2 0 0.0000 I 3.12125788 +1 54.7911743 +1 -116.0492128 +1 2 1 3 0.0000 I 3.03994700 +1 138.8264557 +1 -47.9928572 +1 1 2 3 0.0000 I 3.04827608 +1 113.1393770 +1 129.4360473 +1 1 2 5 0.0000 I 3.07580706 +1 138.1900199 +1 -50.0064651 +1 2 1 4 0.0000 I 3.04111481 +1 114.0268611 +1 131.0976618 +1 2 1 7 0.0000