大毛忽洞分享 http://blog.sciencenet.cn/u/大毛忽洞 自留地是桃花源,只种颜色不耕田。 点击 【博文】 看分类目录 邮箱: lishchlishch@163.com;lishchlishch@gmail.com

博文

电子理论对话-案例数据-1

已有 4228 次阅读 2010-3-23 09:53 |个人分类:EET电子理论|系统分类:科研笔记| 余瑞璜, 电子理论

电子理论对话-案例数据-1

描述晶体空间原子的环境,有很多方法,例如:

1)站在一个原子上(点法)

站在晶体空间中任一个原子上,环看空间周围的原子。团簇的描述方法就是一种点法。

2)站在2个原子上(线法)

两个原子只能组成一条线,由此,线法也是两两配对法。

一次描述2个原子的作用,传统的化学键就是这种方法,EET也属于此类。

3)站在3个原子上(面法)

三个原子可以组成一个面,一次描述3个原子的作用,也可以称为三角键法。

4)站在4个原子上(体法)

四个原子可以组成一个体,一次描述4个原子的作用。

EET电子理论只涉及到“站在2个原子上”,因此是一种配对方法。

Co5Ho晶体为例,给出配对描述数据,注意数据的分辨率Delta=0.005

 

"a=",4.9138,"b=",4.9138,"c=",3.975,"Delta=",.005

1," The distance of","2c-Co","and","3g-Co"," d===",2.4409

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",2.4569,-1.4213,-1.9875

"                 SP coordinates=",.667,.333,0

"   ","3g-Co",":","Cartesian =",3.6853,-2.1277,0

"                 SP coordinates=",1,.5,.5

" Neighbors of","2c-Co","at",2.4569,-1.4213,-1.9875,"N=",6,"Is(EET)=",6

"                 SP coordinates=",.667,.333,0

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,-2.1277,-3.975

"                 SP coordinates=",.5,0,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,-2.1277,0

"                 SP coordinates=",.5,0,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,-3.975

"                 SP coordinates=",.5,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

"     Neighbor atom","3g-Co"

"                Cartesian=",3.6853,-2.1277,-3.975

"                 SP coordinates=",1,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,-2.1277,0

"                 SP coordinates=",1,.5,.5

" Neighbors of","3g-Co","at",3.6853,-2.1277,0,"N=",4,"Is(EET)=",4

"                 SP coordinates=",1,.5,.5

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,-1.9875

"                 SP coordinates=",.667,.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,1.9875

"                 SP coordinates=",.667,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,-1.9875

"                 SP coordinates=",1.333,.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,1.9875

"                 SP coordinates=",1.333,.667,1

 

2," The distance of","3g-Co","and","3g-Co"," d===",2.4568

"   Coordinates of these two atoms:"

"   ","3g-Co",":","Cartesian =",2.4569,8.511,-3.975

"                 SP coordinates=",-.5,1.5,-.5

"   ","3g-Co",":","Cartesian =",3.6853,10.6387,-3.975

"                 SP coordinates=",-.5,2,-.5

" Neighbors of","3g-Co","at",2.4569,8.511,-3.975,"N=",4,"Is(EET)=",4

"                 SP coordinates=",-.5,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,6.3832,-3.975

"                 SP coordinates=",-.5,1,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,10.6387,-3.975

"                 SP coordinates=",-1,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,6.3832,-3.975

"                 SP coordinates=",0,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,10.6387,-3.975

"                 SP coordinates=",-.5,2,-.5

" Neighbors of","3g-Co","at",3.6853,10.6387,-3.975,"N=",4,"Is(EET)=",4

"                 SP coordinates=",-.5,2,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,10.6387,-3.975

"                 SP coordinates=",-1,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,8.511,-3.975

"                 SP coordinates=",-.5,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",4.9138,12.7664,-3.975

"                 SP coordinates=",-.5,2.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",6.1422,10.6387,-3.975

"                 SP coordinates=",0,2.5,-.5

 

3," The distance of","2c-Co","and","2c-Co"," d===",2.8341

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",2.4569,-1.4213,1.9875

"                 SP coordinates=",.667,.333,1

"   ","2c-Co",":","Cartesian =",4.9138,-2.8341,1.9875

"                 SP coordinates=",1.333,.667,1

" Neighbors of","2c-Co","at",2.4569,-1.4213,1.9875,"N=",5,"Is(EET)=",2

"                 SP coordinates=",.667,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-2.8341,1.9875

"                 SP coordinates=",.333,-.333,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,1.9875

"                 SP coordinates=",0,0,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,1.9875

"                 SP coordinates=",1,0,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,1.9875

"                 SP coordinates=",1.333,.667,1

"     Neighbor atom","1a-Ho"

"                Cartesian=",4.9138,0,1.9875

"                 SP coordinates=",1,1,1

" Neighbors of","2c-Co","at",4.9138,-2.8341,1.9875,"N=",5,"Is(EET)=",2

"                 SP coordinates=",1.333,.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,1.9875

"                 SP coordinates=",1,0,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,1.9875

"                 SP coordinates=",.667,.333,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,1.9875

"                 SP coordinates=",1,1,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,-4.2555,1.9875

"                 SP coordinates=",2,1,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,-1.4213,1.9875

"                 SP coordinates=",1.667,1.333,1

 

4," The distance of","2c-Co","and","1a-Ho"," d===",2.8341

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",0,-2.8341,-1.9875

"                 SP coordinates=",.333,-.333,0

"   ","1a-Ho",":","Cartesian =",0,0,-1.9875

"                 SP coordinates=",0,0,0

" Neighbors of","2c-Co","at",0,-2.8341,-1.9875,"N=",5,"Is(EET)=",3

"                 SP coordinates=",.333,-.333,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,-4.2555,-1.9875

"                 SP coordinates=",0,-1,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-1.4213,-1.9875

"                 SP coordinates=",-.333,-.667,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,-1.9875

"                 SP coordinates=",0,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,-1.9875

"                 SP coordinates=",1,0,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,-1.9875

"                 SP coordinates=",.667,.333,0

" Neighbors of","1a-Ho","at",0,0,-1.9875,"N=",6,"Is(EET)=",6

"                 SP coordinates=",0,0,0

"     Neighbor atom","2c-Co"

"                Cartesian=",-2.4569,-1.4213,-1.9875

"                 SP coordinates=",-.333,-.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,1.4213,-1.9875

"                 SP coordinates=",-.667,-.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-2.8341,-1.9875

"                 SP coordinates=",.333,-.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,2.8341,-1.9875

"                 SP coordinates=",-.333,.333,0

"     Neighbor atom","2c-Co"

"                Cartesian=",2.4569,-1.4213,-1.9875

"                 SP coordinates=",.667,.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,1.4213,-1.9875

"                 SP coordinates=",.333,.667,0

 

5," The distance of","1a-Ho","and","2c-Co"," d===",2.8384

"   Coordinates of these two atoms:"

"   ","1a-Ho",":","Cartesian =",0,8.511,-5.9625

"                 SP coordinates=",-1,1,-1

"   ","2c-Co",":","Cartesian =",2.4569,7.0896,-5.9625

"                 SP coordinates=",-.333,1.333,-1

" Neighbors of","1a-Ho","at",0,8.511,-5.9625,"N=",6,"Is(EET)=",6

"                 SP coordinates=",-1,1,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,7.0896,-5.9625

"                 SP coordinates=",-1.333,.333,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,9.9323,-5.9625

"                 SP coordinates=",-1.667,.667,-1

"    Neighbor atom","2c-Co"

"                 Cartesian=",0,5.6768,-5.9625

"                 SP coordinates=",-.667,.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,11.3451,-5.9625

"                 SP coordinates=",-1.333,1.333,-1

"    Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,7.0896,-5.9625

"                 SP coordinates=",-.333,1.333,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,9.9323,-5.9625

"                 SP coordinates=",-.667,1.667,-1

" Neighbors of","2c-Co","at",2.4569,7.0896,-5.9625,"N=",6,"Is(EET)=",3

"                 SP coordinates=",-.333,1.333,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,5.6768,-5.9625

"                 SP coordinates=",-.667,.667,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,8.511,-5.9625

"                 SP coordinates=",-1,1,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,4.2555,-5.9625

"                 SP coordinates=",0,1,-1

"    Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,9.9323,-5.9625

"                 SP coordinates=",-.667,1.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,5.6768,-5.9625

"                 SP coordinates=",.333,1.667,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,8.511,-5.9625

"                 SP coordinates=",0,2,-1

 

6," The distance of","2c-Co","and","2c-Co"," d===",2.8426

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",-2.4569,-1.4213,1.9875

"                 SP coordinates=",-.333,-.667,1

"   ","2c-Co",":","Cartesian =",-2.4569,1.4213,1.9875

"                 SP coordinates=",-.667,-.333,1

" Neighbors of","2c-Co","at",-2.4569,-1.4213,1.9875,"N=",3,"Is(EET)=",1

"                 SP coordinates=",-.333,-.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-4.9138,0,1.9875

"                 SP coordinates=",-1,-1,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,1.4213,1.9875

"                 SP coordinates=",-.667,-.333,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,1.9875

"                 SP coordinates=",0,0,1

" Neighbors of","2c-Co","at",-2.4569,1.4213,1.9875,"N=",3,"Is(EET)=",1

"                 SP coordinates=",-.667,-.333,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-4.9138,0,1.9875

"                 SP coordinates=",-1,-1,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-1.4213,1.9875

"                 SP coordinates=",-.333,-.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,1.9875

"                 SP coordinates=",0,0,1

 

7," The distance of","1a-Ho","and","3g-Co"," d===",3.1601

"   Coordinates of these two atoms:"

"   ","1a-Ho",":","Cartesian =",0,0,-1.9875

"                 SP coordinates=",0,0,0

"   ","3g-Co",":","Cartesian =",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

" Neighbors of","1a-Ho","at",0,0,-1.9875,"N=",12,"Is(EET)=",12

"                 SP coordinates=",0,0,0

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,0,-3.975

"                 SP coordinates=",-.5,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,0,0

"                 SP coordinates=",-.5,-.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,-2.1277,-3.975

"                 SP coordinates=",0,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,-2.1277,0

"                 SP coordinates=",0,-.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,2.1277,-3.975

"                 SP coordinates=",-.5,0,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,2.1277,0

"                 SP coordinates=",-.5,0,.5

"     Neighbor atom","3g-Co"

"                Cartesian=",1.2284,-2.1277,-3.975

"                 SP coordinates=",.5,0,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,-2.1277,0

"                 SP coordinates=",.5,0,.5

"     Neighbor atom","3g-Co"

"                Cartesian=",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,0

"                 SP coordinates=",0,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,-3.975

"                 SP coordinates=",.5,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

" Neighbors of","3g-Co","at",2.4569,0,0,"N=",4,"Is(EET)=",4

"                 SP coordinates=",.5,.5,.5

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,-1.9875

"                 SP coordinates=",0,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,1.9875

"                 SP coordinates=",0,0,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,-1.9875

"                 SP coordinates=",1,1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,1.9875

"                 SP coordinates=",1,1,1

 

8," The distance of","3g-Co","and","3g-Co"," d===",3.975

"   Coordinates of these two atoms:"

"   ","3g-Co",":","Cartesian =",1.2284,2.1277,0

"                 SP coordinates=",0,.5,.5

"   ","3g-Co",":","Cartesian =",1.2284,2.1277,3.975

"                 SP coordinates=",0,.5,1.5

" Neighbors of","3g-Co","at",1.2284,2.1277,0,"N=",2,"Is(EET)=",2

"                 SP coordinates=",0,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,3.975

"                 SP coordinates=",0,.5,1.5

" Neighbors of","3g-Co","at",1.2284,2.1277,3.975,"N=",2,"Is(EET)=",2

"                 SP coordinates=",0,.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,0

"                 SP coordinates=",0,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,7.95

"                 SP coordinates=",0,.5,2.5

 

9," The distance of","1a-Ho","and","1a-Ho"," d===",3.975

"   Coordinates of these two atoms:"

"   ","1a-Ho",":","Cartesian =",0,-8.511,1.9875

"                 SP coordinates=",1,-1,1

"   ","1a-Ho",":","Cartesian =",0,-8.511,5.9625

"                 SP coordinates=",1,-1,2

" Neighbors of","1a-Ho","at",0,-8.511,1.9875,"N=",2,"Is(EET)=",2

"                 SP coordinates=",1,-1,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,-1.9875

"                 SP coordinates=",1,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,5.9625

"                 SP coordinates=",1,-1,2

" Neighbors of","1a-Ho","at",0,-8.511,5.9625,"N=",2,"Is(EET)=",2

"                 SP coordinates=",1,-1,2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,1.9875

"                 SP coordinates=",1,-1,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,9.9375

"                 SP coordinates=",1,-1,3

 

10," The distance of","2c-Co","and","2c-Co"," d===",3.975

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",2.4569,-9.9323,-1.9875

"                 SP coordinates=",1.667,-.667,0

"   ","2c-Co",":","Cartesian =",2.4569,-9.9323,1.9875

"                 SP coordinates=",1.667,-.667,1

" Neighbors of","2c-Co","at",2.4569,-9.9323,-1.9875,"N=",2,"Is(EET)=",2

"                 SP coordinates=",1.667,-.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-9.9323,-5.9625

"                 SP coordinates=",1.667,-.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-9.9323,1.9875

"                 SP coordinates=",1.667,-.667,1

" Neighbors of","2c-Co","at",2.4569,-9.9323,1.9875,"N=",2,"Is(EET)=",2

"                 SP coordinates=",1.667,-.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-9.9323,-1.9875

"                 SP coordinates=",1.667,-.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-9.9323,5.9625

"                 SP coordinates=",1.667,-.667,2

 

11," The distance of","2c-Co","and","3g-Co"," d===",4.2448

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",0,2.8341,1.9875

"                 SP coordinates=",-.333,.333,1

"   ","3g-Co",":","Cartesian =",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

" Neighbors of","2c-Co","at",0,2.8341,1.9875,"N=",12,"Is(EET)=",12

"                 SP coordinates=",-.333,.333,1

"     Neighbor atom","3g-Co"

"                 Cartesian=",-3.6853,2.1277,0

"                 SP coordinates=",-1,-.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-3.6853,2.1277,3.975

"                 SP coordinates=",-1,-.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,0,0

"                 SP coordinates=",-.5,-.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,0,3.975

"                 SP coordinates=",-.5,-.5,1.5

"     Neighbor atom","3g-Co"

"                Cartesian=",-1.2284,6.3832,0

"                 SP coordinates=",-1,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,6.3832,3.975

"                 SP coordinates=",-1,.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,6.3832,0

"                 SP coordinates=",-.5,1,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,6.3832,3.975

"                 SP coordinates=",-.5,1,1.5

"     Neighbor atom","3g-Co"

"                Cartesian=",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,3.975

"                 SP coordinates=",.5,.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,2.1277,0

"                 SP coordinates=",.5,1,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,2.1277,3.975

"                 SP coordinates=",.5,1,1.5

" Neighbors of","3g-Co","at",2.4569,0,0,"N=",8,"Is(EET)=",8

"                 SP coordinates=",.5,.5,.5

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-2.8341,-1.9875

"                 SP coordinates=",.333,-.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-2.8341,1.9875

"                SP coordinates=",.333,-.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,2.8341,-1.9875

"                 SP coordinates=",-.333,.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,2.8341,1.9875

"                  SP coordinates=",-.333,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,-1.9875

"                 SP coordinates=",1.333,.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,1.9875

"                SP coordinates=",1.333,.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,2.8341,-1.9875

"                 SP coordinates=",.667,1.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,2.8341,1.9875

"                 SP coordinates=",.667,1.333,1

 

12," The distance of","3g-Co","and","3g-Co"," d===",4.2554

"   Coordinates of these two atoms:"

"   ","3g-Co",":","Cartesian =",-1.2284,-2.1277,-3.975

"                 SP coordinates=",0,-.5,-.5

"   ","3g-Co",":","Cartesian =",-1.2284,2.1277,-3.975

"                 SP coordinates=",-.5,0,-.5

" Neighbors of","3g-Co","at",-1.2284,-2.1277,-3.975,"N=",4,"Is(EET)=",4

"                 SP coordinates=",0,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-4.9138,-4.2555,-3.975

"                 SP coordinates=",-.5,-1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,-6.3832,-3.975

"                 SP coordinates=",.5,-1,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,2.1277,-3.975

"                 SP coordinates=",-.5,0,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,-3.975

"                 SP coordinates=",.5,.5,-.5

" Neighbors of","3g-Co","at",-1.2284,2.1277,-3.975,"N=",4,"Is(EET)=",4

"                 SP coordinates=",-.5,0,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-4.9138,4.2555,-3.975

"                 SP coordinates=",-1.5,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,-2.1277,-3.975

"                 SP coordinates=",0,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,6.3832,-3.975

"                 SP coordinates=",-1,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,-3.975

"                 SP coordinates=",.5,.5,-.5

 

13," The distance of","3g-Co","and","3g-Co"," d===",4.673

"   Coordinates of these two atoms:"

"   ","3g-Co",":","Cartesian =",1.2284,2.1277,3.975

"                SP coordinates=",0,.5,1.5

"   ","3g-Co",":","Cartesian =",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

" Neighbors of","3g-Co","at",1.2284,2.1277,3.975,"N=",8,"Is(EET)=",8

"                 SP coordinates=",0,.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,2.1277,0

"                 SP coordinates=",-.5,0,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,2.1277,7.95

"                 SP coordinates=",-.5,0,2.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",0,4.2555,0

"                 SP coordinates=",-.5,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",0,4.2555,7.95

"                 SP coordinates=",-.5,.5,2.5

"     Neighbor atom","3g-Co"

"                Cartesian=",2.4569,0,0

"                 SP coordinates=",.5,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",2.4569,0,7.95

"                 SP coordinates=",.5,.5,2.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,2.1277,0

"                 SP coordinates=",.5,1,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,2.1277,7.95

"                 SP coordinates=",.5,1,2.5

" Neighbors of","3g-Co","at",2.4569,0,0,"N=",8,"Is(EET)=",8

"                 SP coordinates=",.5,.5,.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,-2.1277,-3.975

"                 SP coordinates=",.5,0,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,-2.1277,3.975

"                SP coordinates=",.5,0,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,3.975

"                 SP coordinates=",0,.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,-2.1277,-3.975

"                 SP coordinates=",1,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,-2.1277,3.975

"                SP coordinates=",1,.5,1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,2.1277,-3.975

"                 SP coordinates=",.5,1,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,2.1277,3.975

"                 SP coordinates=",.5,1,1.5

 

14," The distance of","1a-Ho","and","3g-Co"," d===",4.6967

"   Coordinates of these two atoms:"

"   ","1a-Ho",":","Cartesian =",-2.4569,4.2555,-5.9625

"                 SP coordinates=",-1,0,-1

"   ","3g-Co",":","Cartesian =",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

" Neighbors of","1a-Ho","at",-2.4569,4.2555,-5.9625,"N=",12,"Is(EET)=",12

"                 SP coordinates=",-1,0,-1

"     Neighbor atom","3g-Co"

"                 Cartesian=",-6.1422,2.1277,-7.95

"                 SP coordinates=",-1.5,-1,-1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-6.1422,2.1277,-3.975

"                 SP coordinates=",-1.5,-1,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-6.1422,6.3832,-7.95

"                 SP coordinates=",-2,-.5,-1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-6.1422,6.3832,-3.975

"                 SP coordinates=",-2,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,0,-7.95

"                 SP coordinates=",-.5,-.5,-1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,0,-3.975

"                 SP coordinates=",-.5,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,8.511,-7.95

"                 SP coordinates=",-1.5,.5,-1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-2.4569,8.511,-3.975

"                 SP coordinates=",-1.5,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,-7.95

"                 SP coordinates=",0,.5,-1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,6.3832,-7.95

"                 SP coordinates=",-.5,1,-1.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,6.3832,-3.975

"                 SP coordinates=",-.5,1,-.5

" Neighbors of","3g-Co","at",1.2284,2.1277,-3.975,"N=",4,"Is(EET)=",4

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,4.2555,-5.9625

"                 SP coordinates=",-1,0,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,4.2555,-1.9875

"                 SP coordinates=",-1,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,-5.9625

"                 SP coordinates=",1,1,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,-1.9875

"                 SP coordinates=",1,1,0

 

15," The distance of","1a-Ho","and","2c-Co"," d===",4.8819

"   Coordinates of these two atoms:"

"   ","1a-Ho",":","Cartesian =",7.3707,-4.2555,5.9625

"                SP coordinates=",2,1,2

"   ","2c-Co",":","Cartesian =",7.3707,-1.4213,1.9875

"                 SP coordinates=",1.667,1.333,1

" Neighbors of","1a-Ho","at",7.3707,-4.2555,5.9625,"N=",12,"Is(EET)=",12

"                 SP coordinates=",2,1,2

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-5.6768,1.9875

"                 SP coordinates=",1.667,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-5.6768,9.9375

"                 SP coordinates=",1.667,.333,3

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,1.9875

"                 SP coordinates=",1.333,.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,9.9375

"                 SP coordinates=",1.333,.667,3

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,-7.0896,1.9875

"                 SP coordinates=",2.333,.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,-7.0896,9.9375

"                 SP coordinates=",2.333,.667,3

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,-1.4213,1.9875

"                 SP coordinates=",1.667,1.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,-1.4213,9.9375

"                 SP coordinates=",1.667,1.333,3

"     Neighbor atom","2c-Co"

"                 Cartesian=",9.8276,-5.6768,1.9875

"                 SP coordinates=",2.667,1.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",9.8276,-5.6768,9.9375

"                SP coordinates=",2.667,1.333,3

"     Neighbor atom","2c-Co"

"                 Cartesian=",9.8276,-2.8341,1.9875

"                 SP coordinates=",2.333,1.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",9.8276,-2.8341,9.9375

"                SP coordinates=",2.333,1.667,3

" Neighbors of","2c-Co","at",7.3707,-1.4213,1.9875,"N=",12,"Is(EET)=",6

"                 SP coordinates=",1.667,1.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,-1.9875

"                 SP coordinates=",1.333,.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-2.8341,5.9625

"                 SP coordinates=",1.333,.667,2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,-1.9875

"                 SP coordinates=",1,1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,5.9625

"                 SP coordinates=",1,1,2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,-4.2555,-1.9875

"                 SP coordinates=",2,1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,-4.2555,5.9625

"                 SP coordinates=",2,1,2

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,1.4213,-1.9875

"                  SP coordinates=",1.333,1.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,1.4213,5.9625

"                 SP coordinates=",1.333,1.667,2

"     Neighbor atom","2c-Co"

"                 Cartesian=",9.8276,-2.8341,-1.9875

"                 SP coordinates=",2.333,1.667,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",9.8276,-2.8341,5.9625

"                 SP coordinates=",2.333,1.667,2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",9.8276,0,-1.9875

"                SP coordinates=",2,2,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",9.8276,0,5.9625

"                 SP coordinates=",2,2,2

 

16," The distance of","2c-Co","and","2c-Co"," d===",4.8819

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",2.4569,1.4213,1.9875

"                 SP coordinates=",.333,.667,1

"   ","2c-Co",":","Cartesian =",4.9138,2.8341,-1.9875

"                 SP coordinates=",.667,1.333,0

" Neighbors of","2c-Co","at",2.4569,1.4213,1.9875,"N=",12,"Is(EET)=",6

"                 SP coordinates=",.333,.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,-1.9875

"                 SP coordinates=",0,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,5.9625

"                 SP coordinates=",0,0,2

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,2.8341,-1.9875

"                 SP coordinates=",-.333,.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,2.8341,5.9625

"                SP coordinates=",-.333,.333,2

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,-1.9875

"                 SP coordinates=",.667,.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,5.9625

"                SP coordinates=",.667,.333,2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,4.2555,-1.9875

"                 SP coordinates=",0,1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,4.2555,5.9625

"                 SP coordinates=",0,1,2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,-1.9875

"                 SP coordinates=",1,1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,5.9625

"                 SP coordinates=",1,1,2

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,2.8341,-1.9875

"                 SP coordinates=",.667,1.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,2.8341,5.9625

"                 SP coordinates=",.667,1.333,2

" Neighbors of","2c-Co","at",4.9138,2.8341,-1.9875,"N=",12,"Is(EET)=",6

"                 SP coordinates=",.667,1.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,1.4213,-5.9625

"                 SP coordinates=",.333,.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,1.4213,1.9875

"                 SP coordinates=",.333,.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,4.2555,-5.9625

"                SP coordinates=",0,1,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,4.2555,1.9875

"                 SP coordinates=",0,1,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,-5.9625

"                 SP coordinates=",1,1,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,0,1.9875

"                 SP coordinates=",1,1,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,5.6768,-5.9625

"                 SP coordinates=",.333,1.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,5.6768,1.9875

"                 SP coordinates=",.333,1.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,1.4213,-5.9625

"                 SP coordinates=",1.333,1.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,1.4213,1.9875

"                 SP coordinates=",1.333,1.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,4.2555,-5.9625

"                 SP coordinates=",1,2,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,4.2555,1.9875

"                 SP coordinates=",1,2,1

 

17," The distance of","2c-Co","and","2c-Co"," d===",4.8869

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",0,-5.6768,-5.9625

"                 SP coordinates=",.667,-.667,-1

"   ","2c-Co",":","Cartesian =",0,-2.8341,-1.9875

"                 SP coordinates=",.333,-.333,0

" Neighbors of","2c-Co","at",0,-5.6768,-5.9625,"N=",12,"Is(EET)=",6

"                 SP coordinates=",.667,-.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-7.0896,-9.9375

"                 SP coordinates=",.333,-1.333,-2

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-7.0896,-1.9875

"                 SP coordinates=",.333,-1.333,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,-4.2555,-9.9375

"                 SP coordinates=",0,-1,-2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,-4.2555,-1.9875

"                 SP coordinates=",0,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,-9.9375

"                 SP coordinates=",1,-1,-2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,-1.9875

"                 SP coordinates=",1,-1,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-2.8341,-9.9375

"                 SP coordinates=",.333,-.333,-2

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-2.8341,-1.9875

"                 SP coordinates=",.333,-.333,0

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-7.0896,-9.9375

"                 SP coordinates=",1.333,-.333,-2

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-7.0896,-1.9875

"                 SP coordinates=",1.333,-.333,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,-9.9375

"                 SP coordinates=",1,0,-2

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,-1.9875

"                 SP coordinates=",1,0,0

" Neighbors of","2c-Co","at",0,-2.8341,-1.9875,"N=",12,"Is(EET)=",6

"                 SP coordinates=",.333,-.333,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,-4.2555,-5.9625

"                 SP coordinates=",0,-1,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,-4.2555,1.9875

"                 SP coordinates=",0,-1,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-1.4213,-5.9625

"                 SP coordinates=",-.333,-.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-1.4213,1.9875

"                 SP coordinates=",-.333,-.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-5.6768,-5.9625

"                 SP coordinates=",.667,-.667,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-5.6768,1.9875

"                 SP coordinates=",.667,-.667,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,-5.9625

"                 SP coordinates=",0,0,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,0,1.9875

"                 SP coordinates=",0,0,1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,-5.9625

"                 SP coordinates=",1,0,-1

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,1.9875

"                 SP coordinates=",1,0,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,-5.9625

"                 SP coordinates=",.667,.333,-1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,1.9875

"                 SP coordinates=",.667,.333,1

 

18," The distance of","1a-Ho","and","1a-Ho"," d===",4.9137

"   Coordinates of these two atoms:"

"   ","1a-Ho",":","Cartesian =",2.4569,-12.7664,-1.9875

"                 SP coordinates=",2,-1,0

"   ","1a-Ho",":","Cartesian =",4.9138,-8.511,-1.9875

"                 SP coordinates=",2,0,0

" Neighbors of","1a-Ho","at",2.4569,-12.7664,-1.9875,"N=",6,"Is(EET)=",6

"                 SP coordinates=",2,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",-2.4569,-12.7664,-1.9875

"                 SP coordinates=",1,-2,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-17.0219,-1.9875

"                 SP coordinates=",2,-2,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,-1.9875

"                 SP coordinates=",1,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,-17.0219,-1.9875

"                 SP coordinates=",3,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",4.9138,-8.511,-1.9875

"                 SP coordinates=",2,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,-12.7664,-1.9875

"                 SP coordinates=",3,0,0

" Neighbors of","1a-Ho","at",4.9138,-8.511,-1.9875,"N=",6,"Is(EET)=",6

"                 SP coordinates=",2,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",0,-8.511,-1.9875

"                SP coordinates=",1,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-12.7664,-1.9875

"                 SP coordinates=",2,-1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",2.4569,-4.2555,-1.9875

"                 SP coordinates=",1,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,-12.7664,-1.9875

"                 SP coordinates=",3,0,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",7.3707,-4.2555,-1.9875

"                SP coordinates=",2,1,0

"     Neighbor atom","1a-Ho"

"                 Cartesian=",9.8276,-8.511,-1.9875

"                 SP coordinates=",3,1,0

 

19," The distance of","3g-Co","and","3g-Co"," d===",4.9137

"   Coordinates of these two atoms:"

"  ","3g-Co",":","Cartesian =",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

"   ","3g-Co",":","Cartesian =",3.6853,-2.1277,-3.975

"                 SP coordinates=",1,.5,-.5

" Neighbors of","3g-Co","at",1.2284,2.1277,-3.975,"N=",6,"Is(EET)=",6

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-3.6853,2.1277,-3.975

"                 SP coordinates=",-1,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,-2.1277,-3.975

"                 SP coordinates=",0,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,6.3832,-3.975

"                 SP coordinates=",-1,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,-2.1277,-3.975

"                 SP coordinates=",1,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",3.6853,6.3832,-3.975

"                 SP coordinates=",0,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",6.1422,2.1277,-3.975

"                 SP coordinates=",1,1.5,-.5

" Neighbors of","3g-Co","at",3.6853,-2.1277,-3.975,"N=",6,"Is(EET)=",6

"                 SP coordinates=",1,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",-1.2284,-2.1277,-3.975

"                 SP coordinates=",0,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,-6.3832,-3.975

"                 SP coordinates=",1,-.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",1.2284,2.1277,-3.975

"                 SP coordinates=",0,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",6.1422,-6.3832,-3.975

"                 SP coordinates=",2,.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",6.1422,2.1277,-3.975

"                 SP coordinates=",1,1.5,-.5

"     Neighbor atom","3g-Co"

"                 Cartesian=",8.5991,-2.1277,-3.975

"                 SP coordinates=",2,1.5,-.5

 

20," The distance of","2c-Co","and","2c-Co"," d===",4.9137

"   Coordinates of these two atoms:"

"   ","2c-Co",":","Cartesian =",0,2.8341,1.9875

"                 SP coordinates=",-.333,.333,1

"   ","2c-Co",":","Cartesian =",2.4569,-1.4213,1.9875

"                 SP coordinates=",.667,.333,1

" Neighbors of","2c-Co","at",0,2.8341,1.9875,"N=",6,"Is(EET)=",6

"                 SP coordinates=",-.333,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-4.9138,2.8341,1.9875

"                 SP coordinates=",-1.333,-.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-1.4213,1.9875

"                 SP coordinates=",-.333,-.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,7.0896,1.9875

"                 SP coordinates=",-1.333,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,-1.4213,1.9875

"                 SP coordinates=",.667,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",2.4569,7.0896,1.9875

"                 SP coordinates=",-.333,1.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,2.8341,1.9875

"                 SP coordinates=",.667,1.333,1

" Neighbors of","2c-Co","at",2.4569,-1.4213,1.9875,"N=",6,"Is(EET)=",6

"                 SP coordinates=",.667,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",-2.4569,-1.4213,1.9875

"                 SP coordinates=",-.333,-.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,-5.6768,1.9875

"                 SP coordinates=",.667,-.667,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",0,2.8341,1.9875

"                 SP coordinates=",-.333,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,-5.6768,1.9875

"                 SP coordinates=",1.667,.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",4.9138,2.8341,1.9875

"                 SP coordinates=",.667,1.333,1

"     Neighbor atom","2c-Co"

"                 Cartesian=",7.3707,-1.4213,1.9875

"                 SP coordinates=",1.667,1.333,1

 

 

 

 

 



https://wap.sciencenet.cn/blog-2321-305472.html

上一篇:只有佩雷尔曼,才能调解杨振宁和李政道的关系
下一篇:Google绝对没有退出中国!
收藏 IP: 119.166.142.*| 热度|

0

该博文允许注册用户评论 请点击登录 评论 (0 个评论)

数据加载中...
扫一扫,分享此博文

Archiver|手机版|科学网 ( 京ICP备07017567号-12 )

GMT+8, 2024-4-18 17:25

Powered by ScienceNet.cn

Copyright © 2007- 中国科学报社

返回顶部