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nodding

木虫 (小有名气)

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虫号: 48373
注册: 2004-06-19
性别: GG
专业: 凝聚态物性 II ：电子结构

[交流] 【讨论】ms 不同文件中的基矢和原子坐标为什么不同？

请教各位，我把结构建模后导出.cif 文件，可以看到a,b,c ,基矢，各个原子坐标。

但发现在计算后的输出文件，a，b，c和各个原子坐标，但明显不同啊，谁能解释一下。
下边给出例子：

通过结构建模后导出的：
_cell_length_a                   9.6101
_cell_length_b                   9.6101
_cell_length_c                   4.2600
_cell_angle_alpha                90.0000
_cell_angle_beta                90.0000
_cell_angle_gamma                120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1    C    0.86904 0.74809 0.47051 0.00000  Uiso 1.00
C2    C    0.86904 0.74809 0.80385 0.00000  Uiso 1.00
C3    C    0.81286 0.83747 0.97051 0.00000  Uiso 1.00
C4    C    0.81286 0.83747 0.30385 0.00000  Uiso 1.00
C5    C    0.70904 0.87547 0.47051 0.00000  Uiso 1.00
C6    C    0.70904 0.87547 0.80385 0.00000  Uiso 1.00
C7    C    0.57341 0.85630 0.97051 0.00000  Uiso 1.00
C8    C    0.57341 0.85630 0.30385 0.00000  Uiso 1.00
C9    C    0.42659 0.78290 0.47051 0.00000  Uiso 1.00
C10 C    0.42659 0.78290 0.80385 0.00000  Uiso 1.00
C11 C    0.29096 0.66642 0.97051 0.00000  Uiso 1.00
C12 C    0.29096 0.66642 0.30385 0.00000  Uiso 1.00
C13 C    0.18714 0.52461 0.47051 0.00000  Uiso 1.00
C14 C    0.18714 0.52461 0.80385 0.00000  Uiso 1.00
C15 C    0.13096 0.37905 0.97051 0.00000  Uiso 1.00
C16 C    0.13096 0.37905 0.30385 0.00000  Uiso 1.00
C17 C    0.13096 0.25191 0.47051 0.00000  Uiso 1.00
C18 C    0.13096 0.25191 0.80385 0.00000  Uiso 1.00
C19 C    0.18714 0.16253 0.97051 0.00000  Uiso 1.00
C20 C    0.18714 0.16253 0.30385 0.00000  Uiso 1.00
C21 C    0.29096 0.12453 0.47051 0.00000  Uiso 1.00
C22 C    0.29096 0.12453 0.80385 0.00000  Uiso 1.00
C23 C    0.42659 0.14370 0.97051 0.00000  Uiso 1.00
C24 C    0.42659 0.14370 0.30385 0.00000  Uiso 1.00
C25 C    0.57341 0.21710 0.47051 0.00000  Uiso 1.00
C26 C    0.57341 0.21710 0.80385 0.00000  Uiso 1.00
C27 C    0.70904 0.33358 0.97051 0.00000  Uiso 1.00
C28 C    0.70904 0.33358 0.30385 0.00000  Uiso 1.00
C29 C    0.81286 0.47539 0.47051 0.00000  Uiso 1.00
C30 C    0.81286 0.47539 0.80385 0.00000  Uiso 1.00
C31 C    0.86904 0.62095 0.97051 0.00000  Uiso 1.00
C32 C    0.86904 0.62095 0.30385 0.00000  Uiso 1.00

计算后生成的文件.outmol
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8

$cell vectors
         18.16045572284231 0.00000000000000 0.00000000000000
         -9.08022786142115 15.72741600028393 0.00000000000000
            0.00000000000000 0.00000000000000 8.05023271134622
$coordinates
C          8.98932562197133 11.76556041811238 3.78774915737165
C          8.98932562197133 11.76556041811238 6.47116006115372
C          7.15747396388918 13.17118963479853 7.81286551304476
C          7.15747396388918 13.17118963479853 2.44604370548062
C          4.92715269775326 13.76880241690058 3.78774915737165
C          4.92715269775326 13.76880241690058 6.47116006115372
C          2.63790801784829 13.46741763646759 7.81286551304476
C          2.63790801784829 13.46741763646759 2.44604370548062
C          0.63825667418291 12.31291839608169 3.78774915737165
C          0.63825667418291 12.31291839608169 6.47116006115372
C          -0.76737254061351 10.48106673799954 7.81286551304476
C          -0.76737254061351 10.48106673799954 2.44604370548062
C          -1.36498532271557 8.25074546997390 3.78774915737165
C          -1.36498532271557 8.25074546997390 6.47116006115372
C          -1.06360054228257 5.96150079006892 7.81286551304476
C          -1.06360054228257 5.96150079006892 2.44604370548062
C          0.09089869810333 3.96184944829327 3.78774915737165
C          0.09089869810333 3.96184944829327 6.47116006115372
C          1.92275035618548 2.55622023349685 7.81286551304476
C          1.92275035618548 2.55622023349685 2.44604370548062
C          4.15307162232139 1.95860744950507 3.78774915737165
C          4.15307162232139 1.95860744950507 6.47116006115372
C          6.44231630222636 2.25999222993806 7.81286551304476
C          6.44231630222636 2.25999222993806 2.44604370548062
C          8.44196764589175 3.41449147032396 3.78774915737165
C          8.44196764589175 3.41449147032396 6.47116006115372
C          9.84759686068817 5.24634313029584 7.81286551304476
C          9.84759686068817 5.24634313029584 2.44604370548062
C          10.44520964279022 7.47666439643175 3.78774915737165
C          10.44520964279022 7.47666439643175 6.47116006115372
C          10.14382486235722 9.76590907633673 7.81286551304476
C          10.14382486235722 9.76590907633673 2.44604370548062
$end

[ Last edited by freshgirl on 2009-6-26 at 16:04 ]

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