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a=b=c= 5.667
alfa=beta=gama=59.17
Ô­×Ó×ø±ê 1 Bi£¬2 Fe£¬3 O
1  0.00000000  0.00000000  0.00000000
1  0.50000000  0.50000000  0.50000000
2  0.22120000  0.22120000  0.22120000
2  0.72120000  0.72120000  0.72120000
3  0.53500000  0.94000000  0.39400000
3  0.94000000  0.39400000  0.53500000
3  0.03500000  0.89400000  0.44000000
3  0.39400000  0.53500000  0.94000000
3  0.89400000  0.44000000  0.03500000
3  0.44000000  0.03500000  0.89400000
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     crystal axes: (cart. coord. in units of alat)
               a(1) = (   4.582581   4.582581   0.000000 )  
               a(2) = (   0.000000   4.582581   4.582581 )  
               a(3) = (   4.582581   0.000000   4.582581 )  

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   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   2.3756976   2.2068836   2.3756976  )
         2           O   tau(   2) = (   4.6669876   4.4981749   2.3756989  )
         3           O   tau(   3) = (   2.3756989   4.4981749   4.6669876  )
         4           O   tau(   4) = (   4.6669876   6.7894636   4.6669876  )
         5           O   tau(   5) = (   4.4981749   2.3756989   4.4981749  )
         6           O   tau(   6) = (   6.7894636   4.6669876   4.4981749  )
         7           O   tau(   7) = (   4.4981749   4.6669876   6.7894636  )
         8           O   tau(   8) = (   6.7894648   6.9582788   6.7894648  )
         9           Mg  tau(   9) = (   2.2912906   0.0000000   2.2912906  )
        10           Mg  tau(  10) = (   4.5825812   2.2912906   2.2912906  )
        11           Mg  tau(  11) = (   2.2912906   2.2912906   4.5825812  )
        12           Mg  tau(  12) = (   4.5825812   4.5825812   4.5825812  )
        13           Ca  tau(  13) = (   0.0000000   0.0000000   0.0000000  )
        14           Ca  tau(  14) = (   2.2912906   2.2912906   0.0000000  )
        15           Ca  tau(  15) = (   0.0000000   2.2912906   2.2912906  )
        16           Ca  tau(  16) = (   2.2912906   4.5825812   2.2912906  )
4Â¥2014-10-06 10:00:31
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