博文
博客是学术的桃花源：再答网友Steel的Fe3C问题
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博客是学术的桃花源：再答网友Steel的Fe3C问题
在一些学术交流会上，由于是面对面，实事求是的批评意见很少能听到。你错了，别人也不好意思当面提出来，别人错了，你也不好意思提出来。
博客就不同了，由于有匿名功能，因此什么意见都能够听到，什么意见都可以发表。
因此，俺要感谢网友对俺的批评，这使俺《点群/空间群操作系统》日臻完善。
如果我的口气越强硬，网友越是想把我的观点批倒，这样网友就需要投入一定的精力，这种多边的互动就是最好的学术活动。
如果没有博客，如何考验俺的《点群/空间群操作系统》，还真是个问题。
俺贴出的Fe3C数据，是去年调试程序时计算的。俺曾经发给研究生，希望他们能挑出个错误，并且答应有奖励，可是没有人能挑出个错误来。需要强调的是，能看出俺的结果和别人的结果不同，这还没有完成挑错的任务。究竟是谁的错了，为什么？
因为我的结果和别人书上的不一样，二者必有一个是错的。指出错的，相当于是一个选择题，做对的概率为50％。
因此，俺期待的是那个为什么！
网友Steel指出了俺的错误，并且使用Diamond软件画图然后进行验证。为俺找到了为什么！
正如网友Steel所说，刘志林和张瑞林的键没有问题。
但是，他们书上的等同键数目仍然有问题。
使用键两端原子各自的配位原子数的概念，比使用等同键数的概念，其物理图像更明确。
在Fe3C晶体中，键长小于6.8498的键，有147条。
这个数目是俺从Fe3C晶体的空间扫描出来的，涉及27个晶体学晶胞。
在扫描空间，共有5158条键，扫描配位数涉及到了124个晶体学晶胞。
附录：
1. 网友提问和质疑
[1] 标题：继续提问
发表评论人：[游客]Steel [2009-5-7 0:22:00] ip:59.51.9.*
非常感谢李教授专门回答本人的问题，万分荣幸还列入题目之中！我仔细对比了结果，又发现问题了！
在您的计算中，只包括了一个晶胞内的16个原子间成的键，这些键中确实没有1.8765的键，但是一个晶胞内的原子和相邻晶胞中原子所成键中是存在1.8765的，举个例子：(0.86,0.25,0.47)位置的C原子和(1.04,0.25,0.833)位置的Fe原子所成键的键长就是1.8756，这是我用Diamond软件画出Fe3C的晶胞看出来的。
晶胞只是想象的，不应该封闭，所以我认为是您少算了而不是张和刘多算了。看看是否如此？
再次感谢网友STELL的提问和花费宝贵的时间来验证数据！
俺用了两天的时间，把程序中的漏掉修补好了。
2. Fe3C的键参数（前45条键）
"a=",5.0787,"b=",6.7297,"c=",4.5144
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16," ","4c-C","---","4c-C"," d===",3.2239
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30," ","8d-Fe","---","4c-C"," d===",3.845
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31," ","4c-C","---","4c-Fe"," d===",3.9727
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32," ","4c-Fe","---","4c-C"," d===",3.9788
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33," ","8d-Fe","---","8d-Fe"," d===",4.1085
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34," ","8d-Fe","---","8d-Fe"," d===",4.1292
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35," ","4c-C","---","4c-C"," d===",4.203
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36," ","8d-Fe","---","4c-C"," d===",4.2051
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37," ","8d-Fe","---","8d-Fe"," d===",4.2397
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38," ","8d-Fe","---","4c-Fe"," d===",4.2399
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39," ","8d-Fe","---","4c-C"," d===",4.2603
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40," ","4c-C","---","8d-Fe"," d===",4.4067
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41," ","4c-Fe","---","8d-Fe"," d===",4.4667
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42," ","4c-Fe","---","4c-C"," d===",4.4753
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" SP coordinates=",1.86,.25,-.53
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43," ","8d-Fe","---","8d-Fe"," d===",4.4913
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44," ","4c-C","---","8d-Fe"," d===",4.5131
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" 配位原子：","4c-C",": ",-1.8283,1.6824,.1354
" SP coordinates=",.14,.75,.53
45," ","4c-Fe","---","4c-Fe"," d===",4.5144
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" 配位原子：","4c-Fe",": ",2.3362,1.6824,-10.5321
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3. Fe3C的5158条键资料下载
https://blog.sciencenet.cn/blog-2321-231034.html
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