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北京石油化工学院2026年研究生招生接收调剂公告
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wodexiaomu

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[求助] 0.3078 0.0722 0.0367 C33 may be split into

请问以下问题通过什么命令可以解决,谢谢!
   0.3078   0.0722   0.0367   C33    may be split into  0.8815  0.2900  1.0594  and  0.8679  0.2665  1.0769
   0.2317   0.0622   0.0483   C34    may be split into  0.8421  0.1746  1.0410  and  0.8176  0.1614  1.0546
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wfmlover

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linhua0402313: 感谢参与回帖交流,能不能详细点 2012-07-19 23:37:48
PART
2楼2012-07-19 21:45:52
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wfmlover

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【答案】应助回帖


感谢参与,应助指数 +1
linhua0402313: 金币+1, 感谢参与交流,希望对楼主有帮助 2012-07-20 06:42:04
delete the original C33, make two new atoms, named C33A and C33B with the new "split" coordinates.  You need to determine their occupancy ratio also.

This is very basic disordered issue.  See the details in SHELXTL manual.
3楼2012-07-20 00:12:00
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wodexiaomu

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引用回帖:
3楼: Originally posted by wfmlover at 2012-07-20 00:12:00
delete the original C33, make two new atoms, named C33A and C33B with the new "split" coordinates.  You need to determine their occupancy ratio also.

This is very basic disordered issue. ...

谢谢,请明示啊,我水平很低啊!最好是可以在res文件中直接执行的命令啊,谢谢!
4楼2012-07-20 09:07:09
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