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横看成岭侧成峰：晶体学数据和原子环境
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横看成岭侧成峰：晶体学数据和原子环境
对于晶体来说，如果描述了每一个原子的环境，就等于描述了这种晶体的结构。对于一块晶体，每个原子的环境都是唯一的，但是描述的方法可以不止一种，晶体学数据只是其中的一种描述方法。毫无疑问，X射线衍射数据也是一种描述晶体结构的方法，因为晶体结构数据就是从X射线衍射数据求解出来的。
Nd2Fe14B的晶体数据，Herbst测量的结果最好。1991年，Herbst 在Rev. Mod. Phys. 发表了一篇85页的综述文章，题目为R2Fe14B Materials: Intrinsic properties and technological aspects（R表示稀土元素）。Herbst根据自己1984年和1985年发表的Nd2Fe14B晶体结构和原子坐标数据，计算了Nd2Fe14B的小于4.000埃的全部42条实验键距和相应的配对配位数，Herbst的数据是以各个原子为参考原子来排列，如果把这些数据用于EET的计算，还需要进行简单的挑拣。Herbst当时也指出计算Nd2Fe14B的电子结构是一件非常困难的事情。
Nd2Fe14B的空间群告诉我们，按照原子环境的特点来看，Nd2Fe14B的17个原子可以分成9类，对应于空间群（136号）的9种原子占位。如果依次站在这9类原子上，环看四周的环境，把测量到的数据记下来。
我们立足的那个原子是参考原子，看到和测量到的环境参数有：参考原子和环境原子的距离，环境原子的种类，环境原子的数量，环境原子的空间坐标。
下面是我用Herbst的原始实验数据计算的结果，和Herbst的结果比较，得到如下结论：
1）Herbst的计算结果是正确的；
2）如果Herbst是手算（非程序）的，Herbst的晶体学修养非常高，不愧是世界的晶体学家；
3）如果Herbst是用程序算的，Herbst的程序在取舍（键距）的数据时，还存在缺陷。
（下面的数据中，P是一个团簇壳层拓扑参数）
"a=",8.8,"b=",8.8,"c=",12.2,"Delta=",.005
1
"4c-Fe"," is a reference atom"
" Cartesian = ",-4.4,0,-6.1
" SP coordinates=",0,.5,0
"",1,1
" d of neighbors from the reference atom =",2.4969
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.7256,1.232,-8.2472
" SP coordinates= ",-.037,.64,-.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.7256,1.232,-3.9528
" SP coordinates= ",-.037,.64,.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.0744,-1.232,-8.2472
" SP coordinates= ",.037,.36,-.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.0744,-1.232,-3.9528
" SP coordinates= ",.037,.36,.176
"",1,2
" d of neighbors from the reference atom =",2.5689
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-6.3624,-.5896,-7.6494
" SP coordinates= ",-.223,.433,-.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-6.3624,-.5896,-4.5506
" SP coordinates= ",-.223,.433,.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-2.4376,.5896,-7.6494
" SP coordinates= ",.223,.567,-.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-2.4376,.5896,-4.5506
" SP coordinates= ",.223,.567,.127
"",1,3
" d of neighbors from the reference atom =",3.1193
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4f-Nd"
" Cartesian = ",-6.7584,2.0416,-6.1
" SP coordinates= ",-.268,.732,0
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.0416,-2.0416,-6.1
" SP coordinates= ",.268,.268,0
"",1,4
" d of neighbors from the reference atom =",3.3991
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4g-Nd"
" Cartesian = ",-5.632,-3.168,-6.1
" SP coordinates= ",-.14,.14,0
" Neighbor atom:","4g-Nd"
" Cartesian = ",-3.168,3.168,-6.1
" SP coordinates= ",.14,.86,0
"",1,5
" d of neighbors from the reference atom =",3.4565
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4g-B"
" Cartesian = ",-7.6648,-1.1352,-6.1
" SP coordinates= ",-.371,.371,0
" Neighbor atom:","4g-B"
" Cartesian = ",-1.1352,1.1352,-6.1
" SP coordinates= ",.371,.629,0
2
"4e-Fe"," is a reference atom"
" Cartesian = ",-4.4,-4.4,-1.3908
" SP coordinates=",0,0,.386
"",2,1
" d of neighbors from the reference atom =",2.1241
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4g-B"
" Cartesian = ",-5.5352,-5.5352,0
" SP coordinates= ",-.129,-.129,.5
" Neighbor atom:","4g-B"
" Cartesian = ",-3.2648,-3.2648,0
" SP coordinates= ",.129,.129,.5
"",2,2
" d of neighbors from the reference atom =",2.5129
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-6.8376,-4.9896,-1.5494
" SP coordinates= ",-.277,-.067,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-4.9896,-6.8376,-1.5494
" SP coordinates= ",-.067,-.277,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,-1.5494
" SP coordinates= ",.067,.277,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,-3.8104,-1.5494
" SP coordinates= ",.277,.067,.373
"",2,3
" d of neighbors from the reference atom =",2.5333
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-5.2624,-5.2624,-3.6112
" SP coordinates= ",-.098,-.098,.204
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,-3.5376,-3.6112
" SP coordinates= ",.098,.098,.204
"",2,4
" d of neighbors from the reference atom =",2.7816
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,-4.4,1.3908
" SP coordinates= ",0,0,.614
"",2,5
" d of neighbors from the reference atom =",2.7893
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-6.0104,-2.7896,-3.0012
" SP coordinates= ",-.183,.183,.254
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-2.7896,-6.0104,-3.0012
" SP coordinates= ",.183,-.183,.254
"",2,6
" d of neighbors from the reference atom =",3.2048
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4f-Nd"
" Cartesian = ",-6.4416,-2.3584,0
" SP coordinates= ",-.232,.232,.5
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.3584,-6.4416,0
" SP coordinates= ",.232,-.232,.5
"",2,7
" d of neighbors from the reference atom =",3.8645
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-6.8376,-4.9896,1.5494
" SP coordinates= ",-.277,-.067,.627
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-4.9896,-6.8376,1.5494
" SP coordinates= ",-.067,-.277,.627
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,1.5494
" SP coordinates= ",.067,.277,.627
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,-3.8104,1.5494
" SP coordinates= ",.277,.067,.627
3
"4f-Nd"," is a reference atom"
" Cartesian = ",-2.3584,2.3584,0
" SP coordinates=",.232,.768,.5
"",3,1
" d of neighbors from the reference atom =",3.0625
" The number of neighbor atoms"," N=",6,"P=",4
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-3.168,.3256,-2.1472
" SP coordinates= ",.14,.537,.324
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-3.168,.3256,2.1472
" SP coordinates= ",.14,.537,.676
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-2.7896,2.7896,-3.0012
" SP coordinates= ",.183,.817,.254
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-2.7896,2.7896,3.0012
" SP coordinates= ",.183,.817,.746
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-.3256,3.168,-2.1472
" SP coordinates= ",.463,.86,.324
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-.3256,3.168,2.1472
" SP coordinates= ",.463,.86,.676
"",3,2
" d of neighbors from the reference atom =",3.0791
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-4.9896,1.9624,-1.5494
" SP coordinates= ",-.067,.723,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-4.9896,1.9624,1.5494
" SP coordinates= ",-.067,.723,.627
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,4.9896,-1.5494
" SP coordinates= ",.277,1.067,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,4.9896,1.5494
" SP coordinates= ",.277,1.067,.627
"",3,3
" d of neighbors from the reference atom =",3.1193
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4c-Fe"
" Cartesian = ",-4.4,0,0
" SP coordinates= ",0,.5,.5
" Neighbor atom:","4c-Fe"
" Cartesian = ",0,4.4,0
" SP coordinates= ",.5,1,.5
"",3,4
" d of neighbors from the reference atom =",3.2048
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,4.4,-1.3908
" SP coordinates= ",0,1,.386
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,4.4,1.3908
" SP coordinates= ",0,1,.614
"",3,5
" d of neighbors from the reference atom =",3.2665
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-.8624,.8624,-2.4888
" SP coordinates= ",.402,.598,.296
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-.8624,.8624,2.4888
" SP coordinates= ",.402,.598,.704
"",3,6
" d of neighbors from the reference atom =",3.3036
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4g-B"
" Cartesian = ",-5.5352,3.2648,0
" SP coordinates= ",-.129,.871,.5
" Neighbor atom:","4g-B"
" Cartesian = ",-3.2648,5.5352,0
" SP coordinates= ",.129,1.129,.5
"",3,7
" d of neighbors from the reference atom =",3.7629
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4g-Nd"
" Cartesian = ",-1.232,-1.232,0
" SP coordinates= ",.36,.36,.5
" Neighbor atom:","4g-Nd"
" Cartesian = ",1.232,1.232,0
" SP coordinates= ",.64,.64,.5
4
"4g-B"," is a reference atom"
" Cartesian = ",-3.2648,-3.2648,0
" SP coordinates=",.129,.129,.5
"",4,1
" d of neighbors from the reference atom =",2.0963
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,-1.5494
" SP coordinates= ",.067,.277,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,1.5494
" SP coordinates= ",.067,.277,.627
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,-3.8104,-1.5494
" SP coordinates= ",.277,.067,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,-3.8104,1.5494
" SP coordinates= ",.277,.067,.627
"",4,2
" d of neighbors from the reference atom =",2.1241
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,-4.4,-1.3908
" SP coordinates= ",0,0,.386
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,-4.4,1.3908
" SP coordinates= ",0,0,.614
"",4,3
" d of neighbors from the reference atom =",2.8748
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-Nd"
" Cartesian = ",-1.232,-1.232,0
" SP coordinates= ",.36,.36,.5
"",4,4
" d of neighbors from the reference atom =",3.2108
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-B"
" Cartesian = ",-3.2648,-3.2648,0
" SP coordinates= ",.129,.129,.5
"",4,5
" d of neighbors from the reference atom =",3.3036
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4f-Nd"
" Cartesian = ",-6.4416,-2.3584,0
" SP coordinates= ",-.232,.232,.5
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.3584,-6.4416,0
" SP coordinates= ",.232,-.232,.5
"",4,6
" d of neighbors from the reference atom =",3.4565
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4c-Fe"
" Cartesian = ",-4.4,0,0
" SP coordinates= ",0,.5,.5
" Neighbor atom:","4c-Fe"
" Cartesian = ",0,-4.4,0
" SP coordinates= ",.5,0,.5
"",4,7
" d of neighbors from the reference atom =",3.6317
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,-3.5376,-3.6112
" SP coordinates= ",.098,.098,.204
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,-3.5376,3.6112
" SP coordinates= ",.098,.098,.796
"",4,8
" d of neighbors from the reference atom =",3.8829
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-1.6104,-1.6104,-3.0988
" SP coordinates= ",.317,.317,.246
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-1.6104,-1.6104,3.0988
" SP coordinates= ",.317,.317,.754
5
"4g-Nd"," is a reference atom"
" Cartesian = ",-3.168,3.168,-6.1
" SP coordinates=",.14,.86,0
"",5,1
" d of neighbors from the reference atom =",2.8748
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-B"
" Cartesian = ",-1.1352,1.1352,-6.1
" SP coordinates= ",.371,.629,0
"",5,2
" d of neighbors from the reference atom =",3.0955
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-2.4376,.5896,-7.6494
" SP coordinates= ",.223,.567,-.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-2.4376,.5896,-4.5506
" SP coordinates= ",.223,.567,.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-.5896,2.4376,-7.6494
" SP coordinates= ",.433,.777,-.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-.5896,2.4376,-4.5506
" SP coordinates= ",.433,.777,.127
"",5,3
" d of neighbors from the reference atom =",3.1447
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-2.7896,2.7896,-9.1988
" SP coordinates= ",.183,.817,-.254
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-2.7896,2.7896,-3.0012
" SP coordinates= ",.183,.817,.254
"",5,4
" d of neighbors from the reference atom =",3.2737
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-5.2624,3.5376,-8.5888
" SP coordinates= ",-.098,.902,-.204
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-5.2624,3.5376,-3.6112
" SP coordinates= ",-.098,.902,.204
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,5.2624,-8.5888
" SP coordinates= ",.098,1.098,-.204
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,5.2624,-3.6112
" SP coordinates= ",.098,1.098,.204
"",5,5
" d of neighbors from the reference atom =",3.284
" The number of neighbor atoms"," N=",4,"P=",2
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.7256,1.232,-8.2472
" SP coordinates= ",-.037,.64,-.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.7256,1.232,-3.9528
" SP coordinates= ",-.037,.64,.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-1.232,4.7256,-8.2472
" SP coordinates= ",.36,1.037,-.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-1.232,4.7256,-3.9528
" SP coordinates= ",.36,1.037,.176
"",5,6
" d of neighbors from the reference atom =",3.3991
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4c-Fe"
" Cartesian = ",-4.4,0,-6.1
" SP coordinates= ",0,.5,0
" Neighbor atom:","4c-Fe"
" Cartesian = ",0,4.4,-6.1
" SP coordinates= ",.5,1,0
"",5,7
" d of neighbors from the reference atom =",3.4846
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-Nd"
" Cartesian = ",-3.168,3.168,-6.1
" SP coordinates= ",.14,.86,0
"",5,8
" d of neighbors from the reference atom =",3.7629
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4f-Nd"
" Cartesian = ",-6.7584,2.0416,-6.1
" SP coordinates= ",-.268,.732,0
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.0416,6.7584,-6.1
" SP coordinates= ",.268,1.268,0
6
"8j-1-Fe"," is a reference atom"
" Cartesian = ",-3.5376,-3.5376,-3.6112
" SP coordinates=",.098,.098,.204
"",6,1
" d of neighbors from the reference atom =",2.3918
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.0744,-1.232,-3.9528
" SP coordinates= ",.037,.36,.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-1.232,-4.0744,-3.9528
" SP coordinates= ",.36,.037,.176
"",6,2
" d of neighbors from the reference atom =",2.4392
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,-3.5376,-3.6112
" SP coordinates= ",.098,.098,.204
"",6,3
" d of neighbors from the reference atom =",2.5333
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,-4.4,-1.3908
" SP coordinates= ",0,0,.386
"",6,4
" d of neighbors from the reference atom =",2.609
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,-1.5494
" SP coordinates= ",.067,.277,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,-3.8104,-1.5494
" SP coordinates= ",.277,.067,.373
"",6,5
" d of neighbors from the reference atom =",2.6545
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-6.0104,-2.7896,-3.0012
" SP coordinates= ",-.183,.183,.254
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-2.7896,-6.0104,-3.0012
" SP coordinates= ",.183,-.183,.254
"",6,6
" d of neighbors from the reference atom =",2.7732
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-1.6104,-1.6104,-3.0988
" SP coordinates= ",.317,.317,.246
"",6,7
" d of neighbors from the reference atom =",3.2665
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.0416,-2.0416,-6.1
" SP coordinates= ",.268,.268,0
"",6,8
" d of neighbors from the reference atom =",3.2737
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","4g-Nd"
" Cartesian = ",-5.632,-3.168,-6.1
" SP coordinates= ",-.14,.14,0
" Neighbor atom:","4g-Nd"
" Cartesian = ",-3.168,-5.632,-6.1
" SP coordinates= ",.14,-.14,0
"",6,9
" d of neighbors from the reference atom =",3.6317
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-B"
" Cartesian = ",-3.2648,-3.2648,0
" SP coordinates= ",.129,.129,.5
7
"8j-2-Fe"," is a reference atom"
" Cartesian = ",-2.7896,2.7896,-3.0012
" SP coordinates=",.183,.817,.254
"",7,1
" d of neighbors from the reference atom =",2.6351
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-3.168,.3256,-2.1472
" SP coordinates= ",.14,.537,.324
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-.3256,3.168,-2.1472
" SP coordinates= ",.463,.86,.324
"",7,2
" d of neighbors from the reference atom =",2.6545
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-5.2624,3.5376,-3.6112
" SP coordinates= ",-.098,.902,.204
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,5.2624,-3.6112
" SP coordinates= ",.098,1.098,.204
"",7,3
" d of neighbors from the reference atom =",2.6608
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.7256,1.232,-3.9528
" SP coordinates= ",-.037,.64,.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-1.232,4.7256,-3.9528
" SP coordinates= ",.36,1.037,.176
"",7,4
" d of neighbors from the reference atom =",2.7138
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-2.4376,.5896,-4.5506
" SP coordinates= ",.223,.567,.127
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-.5896,2.4376,-4.5506
" SP coordinates= ",.433,.777,.127
"",7,5
" d of neighbors from the reference atom =",2.7626
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-4.9896,1.9624,-1.5494
" SP coordinates= ",-.067,.723,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,4.9896,-1.5494
" SP coordinates= ",.277,1.067,.373
"",7,6
" d of neighbors from the reference atom =",2.7732
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-.8624,.8624,-2.4888
" SP coordinates= ",.402,.598,.296
"",7,7
" d of neighbors from the reference atom =",2.7893
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,4.4,-1.3908
" SP coordinates= ",0,1,.386
"",7,8
" d of neighbors from the reference atom =",3.0625
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.3584,2.3584,0
" SP coordinates= ",.232,.768,.5
"",7,9
" d of neighbors from the reference atom =",3.1447
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-Nd"
" Cartesian = ",-3.168,3.168,-6.1
" SP coordinates= ",.14,.86,0
"",7,10
" d of neighbors from the reference atom =",3.8829
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-B"
" Cartesian = ",-1.1352,1.1352,-6.1
" SP coordinates= ",.371,.629,0
8
"16k-1-Fe"," is a reference atom"
" Cartesian = ",-3.8104,-1.9624,-1.5494
" SP coordinates=",.067,.277,.373
"",8,1
" d of neighbors from the reference atom =",2.0963
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-B"
" Cartesian = ",-3.2648,-3.2648,0
" SP coordinates= ",.129,.129,.5
"",8,2
" d of neighbors from the reference atom =",2.4505
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-3.168,.3256,-2.1472
" SP coordinates= ",.14,.537,.324
"",8,3
" d of neighbors from the reference atom =",2.5129
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,-4.4,-1.3908
" SP coordinates= ",0,0,.386
"",8,4
" d of neighbors from the reference atom =",2.5209
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-5.632,-.3256,-2.1472
" SP coordinates= ",-.14,.463,.324
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.0744,-1.232,-3.9528
" SP coordinates= ",.037,.36,.176
"",8,5
" d of neighbors from the reference atom =",2.5689
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4c-Fe"
" Cartesian = ",-4.4,0,0
" SP coordinates= ",0,.5,.5
"",8,6
" d of neighbors from the reference atom =",2.609
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,-3.5376,-3.6112
" SP coordinates= ",.098,.098,.204
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-1.9624,-3.8104,-1.5494
" SP coordinates= ",.277,.067,.373
"",8,7
" d of neighbors from the reference atom =",2.7138
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-1.6104,-1.6104,-3.0988
" SP coordinates= ",.317,.317,.246
"",8,8
" d of neighbors from the reference atom =",2.7626
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-6.0104,-2.7896,-3.0012
" SP coordinates= ",-.183,.183,.254
"",8,9
" d of neighbors from the reference atom =",3.0791
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4f-Nd"
" Cartesian = ",-6.4416,-2.3584,0
" SP coordinates= ",-.232,.232,.5
"",8,10
" d of neighbors from the reference atom =",3.0955
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,1.5494
" SP coordinates= ",.067,.277,.627
" Neighbor atom:","4g-Nd"
" Cartesian = ",-1.232,-1.232,0
" SP coordinates= ",.36,.36,.5
"",8,11
" d of neighbors from the reference atom =",3.8645
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4e-Fe"
" Cartesian = ",-4.4,-4.4,1.3908
" SP coordinates= ",0,0,.614
9
"16k-2-Fe"," is a reference atom"
" Cartesian = ",-4.0744,-1.232,-3.9528
" SP coordinates=",.037,.36,.176
"",9,1
" d of neighbors from the reference atom =",2.3918
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-1-Fe"
" Cartesian = ",-3.5376,-3.5376,-3.6112
" SP coordinates= ",.098,.098,.204
"",9,2
" d of neighbors from the reference atom =",2.4505
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-6.3624,-.5896,-4.5506
" SP coordinates= ",-.223,.433,.127
"",9,3
" d of neighbors from the reference atom =",2.4969
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4c-Fe"
" Cartesian = ",-4.4,0,-6.1
" SP coordinates= ",0,.5,0
"",9,4
" d of neighbors from the reference atom =",2.5209
" The number of neighbor atoms"," N=",2,"P=",1
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-3.8104,-1.9624,-1.5494
" SP coordinates= ",.067,.277,.373
" Neighbor atom:","16k-1-Fe"
" Cartesian = ",-2.4376,.5896,-4.5506
" SP coordinates= ",.223,.567,.127
"",9,5
" d of neighbors from the reference atom =",2.5486
" The number of neighbor atoms"," N=",3,"P=",3
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-5.632,-.3256,-2.1472
" SP coordinates= ",-.14,.463,.324
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-4.0744,-1.232,-3.9528
" SP coordinates= ",.037,.36,.176
" Neighbor atom:","16k-2-Fe"
" Cartesian = ",-3.168,.3256,-2.1472
" SP coordinates= ",.14,.537,.324
"",9,6
" d of neighbors from the reference atom =",2.6351
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-1.6104,-1.6104,-3.0988
" SP coordinates= ",.317,.317,.246
"",9,7
" d of neighbors from the reference atom =",2.6608
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","8j-2-Fe"
" Cartesian = ",-6.0104,-2.7896,-3.0012
" SP coordinates= ",-.183,.183,.254
"",9,8
" d of neighbors from the reference atom =",3.0656
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4f-Nd"
" Cartesian = ",-2.0416,-2.0416,-6.1
" SP coordinates= ",.268,.268,0
"",9,9
" d of neighbors from the reference atom =",3.284
" The number of neighbor atoms"," N=",1,"P=",0
" Neighbor atom:","4g-Nd"
" Cartesian = ",-5.632,-3.168,-6.1
" SP coordinates= ",-.14,.14,0
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