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xiongxiong5712

新虫 (小有名气)

应助: 1 (幼儿园)
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虫号: 706467
注册: 2009-02-23
专业: 半导体材料

[求助] 如何把siesta中的分数坐标导入MS中

用siesta优化完结构，想导入MS中进行掺杂，不知道该怎样做。
下面是我的结构信息，麻烦高手帮忙看看，多谢了：
outcoor: Relaxed atomic coordinates (fractional):
0.33098559 0.50979355 0.24999999 2    1  N
0.58344239 0.49661979 0.25000000 2    2  N
0.49208398 0.32093981 0.25000000 2    3  N
0.49622497 0.58894228 0.24999999 2    4  N
0.43475946 0.43120905 0.25000000 2    5  N
0.68077655 0.67261808 0.25000001 2    6  N
0.41655897 0.50338195 0.75000000 2    7  N
0.66901329 0.49020203 0.74999999 2    8  N
0.50377560 0.41105821 0.75000001 2    9  N
0.50791638 0.67905990 0.75000000 2    10  N
0.31922298 0.32737913 0.74999999 2    11  N
0.56524198 0.56879314 0.75000000 2    12  N
0.34002442 0.42026160 0.24999999 2    13  N
0.58368716 0.40848682 0.24999999 2    14  N
0.58400131 0.66367028 0.24999999 2    15  N
0.41599909 0.33632984 0.74999999 2    16  N
0.41631292 0.59151098 0.74999999 2    17  N
0.65997693 0.57973863 0.75000000 2    18  N
0.28359326 0.42420731 0.25000000 1    19  Si
0.54253592 0.43059426 0.25000000 1    20  Si
0.53009247 0.66622062 0.24999999 1    21  Si
0.30259413 0.35157627 0.24999999 1    22  Si
0.56099758 0.33773741 0.25000000 1    23  Si
0.56046514 0.59869448 0.24999998 1    24  Si
0.39900120 0.46247048 0.24999999 1    25  Si
0.63859983 0.46616008 0.24999998 1    26  Si
0.65247865 0.71231164 0.25000000 1    27  Si
0.46990737 0.33378199 0.75000000 1    28  Si
0.45746238 0.56940833 0.74999999 1    29  Si
0.71640729 0.57579197 0.75000000 1    30  Si
0.43953539 0.40130610 0.75000000 1    31  Si
0.43899990 0.66226155 0.74999999 1    32  Si
0.69740711 0.64842310 0.75000000 1    33  Si
0.34752258 0.28768783 0.74999999 1    34  Si
0.36140024 0.53383712 0.74999998 1    35  Si
0.60100141 0.53753054 0.75000000 1    36  Si

outcell: Unit cell vectors (Ang):
   27.515364  -15.130166 0.000000
   -0.017127 30.230667 0.000000
      0.000000 0.000000 2.894188

outcell: Cell vector modules (Ang) : 31.400910 30.230672 2.894188
outcell: Cell angles (23,13,12) (deg):    90.0000    90.0000 118.8380

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