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nkwlzhang

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[求助] 为什么我用xcif输出的表格中Ueq和Uij只有一位数？

Table 2.  Atomic coordinates ( x 10^4) and equivalent isotropic
      displacement parameters (A^2 x 10^3) for.
      U(eq) is defined as one third of the trace of the orthogonalized
      Uij tensor.
      ________________________________________________________________

                     x          y          z          U(eq)
      ________________________________________________________________

      Eu(1)       6838(1)    1827(1)    2375(1)       1(1)
      Zn(1)       6076(1)       895(1)    6253(1)       2(1)
      O(1)       4965(3)    8495(3)    5703(3)       3(1)
      O(2)       5424(3)    2730(3)    10178(3)       3(1)
      O(3)       7381(3)    4504(3)    11213(3)       3(1)
      O(4)       6830(3)    4664(3)    8710(3)       2(1)
      O(5)       5102(3)    5890(3)    6942(3)       3(1)
      O(6)       6852(3)    6267(3)    5090(3)       2(1)
      O(7)       8258(3)    3935(3)    4172(3)       2(1)
      O(8)       6833(3)    3498(3)    6341(3)       3(1)
      O(9)       5850(3)       273(3)    8513(3)       2(1)
      O(10)       4654(3)    2908(3)    7676(3)       3(1)
      B(1)       4821(5)    1741(5)    8938(4)       3(1)
      B(2)       6556(5)    4007(5)    10025(4)       3(1)
      B(3)       7791(4)    4677(5)    5543(4)       3(1)
      B(4)       5838(5)    4240(5)    7400(4)       3(1)
      B(5)       5675(5)    6877(5)    5866(4)       3(1)
      _______________________________________________________________

Table 5.  Anisotropic displacement parameters (A^2 x 10^3) for.
The anisotropic displacement factor exponent takes the form:
-2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

_______________________________________________________________________

            U11       U22       U33       U23       U13       U12
_______________________________________________________________________

Eu(1)    1(1)    2(1)    1(1)    1(1)    0(1)    0(1)
Zn(1)    2(1)    2(1)    2(1)    0(1)    0(1)    0(1)
O(1)    2(1)    4(1)    3(1)    0(1)    0(1)    1(1)
O(2)    3(1)    3(1)    2(1)    0(1)    -1(1)    -1(1)
O(3)    3(1)    3(1)    2(1)    1(1)    0(1)    -1(1)
O(4)    2(1)    2(1)    3(1)    0(1)    0(1)    -1(1)
O(5)    3(1)    4(1)    3(1)    2(1)    1(1)    1(1)
O(6)    2(1)    3(1)    2(1)    1(1)    1(1)    0(1)
O(7)    1(1)    3(1)    2(1)    0(1)    1(1)    1(1)
O(8)    4(1)    2(1)    2(1)    -1(1)    1(1)    0(1)
O(9)    3(1)    3(1)    2(1)    -1(1)    0(1)    1(1)
O(10)    2(1)    4(1)    3(1)    1(1)    -1(1)    0(1)
B(1)    3(2)    4(2)    3(2)    0(1)    0(1)    -1(1)
B(2)    3(1)    3(1)    3(1)    0(1)    1(1)    1(1)
B(3)    3(1)    3(1)    3(1)    0(1)    0(1)    1(1)
B(4)    4(2)    2(2)    4(2)    1(1)    1(1)    2(1)
B(5)    4(2)    5(2)    1(2)    1(1)    0(1)    -1(1)
_______________________________________________________________________ _

[ Last edited by nkwlzhang on 2011-12-22 at 20:27 ]

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