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Ca        Ca1        0               0.843        0.75
O        O1        0.058        0.837        0.049
O        O2        0.080        0.549        0.665
C        C1        0.898        0.362        0.911
C        C2        0.800        0.066        0.049
C        C3        0.679        0.194        0.049
C        C4        0.771        0.477        0.908

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