MoSi2的EET键络参数（答网友）

说明：一条键由两个原子组成，例如，A和B，无论以哪个原子为参考原子，求得的等同键数目应该是一样的。

数据中的N表示空间配位数，即实际的晶体空间中的原子，Is(EET)表示余瑞璜的配对配位数，实际上所有的（配对）化学键理论都是这么定义的。Delta是分辨率，凡有长度量纲的，单位是埃。SP坐标是相对坐标，没有量纲。

"a=",3.205,"b=",3.205,"c=",7.845,"Delta=",.005

1," The distance of","2a-Mo","and","4e-Si"," d===",2.6124

"    Coordinates of these two atoms:"

"   ","2a-Mo",":","Cartesian =",-1.6025,-1.6025,-3.9225

"                  SP coordinates=",0,0,0

"   ","4e-Si",":","Cartesian =",-1.6025,-1.6025,-1.3101

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

"   Neighbors of","2a-Mo","at",-1.6025,-1.6025,-3.9225,"N=",2,"Is(EET)=",2

"                           SP coordinates=",0,0,0

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-1.6025,-6.5349

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-1.6025,-1.3101

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

"   Neighbors of","4e-Si","at",-1.6025,-1.6025,-1.3101,"N=",5,"Is(EET)=",1

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.205,-3.205,-2.6124

"                  SP coordinates=",-.5,-.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.205,0,-2.6124

"                  SP coordinates=",-.5,.5,.167

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-1.6025,-3.9225

"                  SP coordinates=",0,0,0

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-3.205,-2.6124

"                  SP coordinates=",.5,-.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,0,-2.6124

"                  SP coordinates=",.5,.5,.167

2," The distance of","4e-Si","and","4e-Si"," d===",2.6138

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",0,3.205,10.4574

"                  SP coordinates=",.5,1.5,1.833

"   ","4e-Si",":","Cartesian =",1.6025,4.8075,9.1551

"                  SP coordinates=",1,2,1.667

"   Neighbors of","4e-Si","at",0,3.205,10.4574,"N=",9,"Is(EET)=",4

"                           SP coordinates=",.5,1.5,1.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,1.6025,9.1551

"                  SP coordinates=",0,1,1.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,1.6025,11.7675

"                  SP coordinates=",0,1,2

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,4.8075,9.1551

"                  SP coordinates=",0,2,1.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,4.8075,11.7675

"                  SP coordinates=",0,2,2

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",0,3.205,7.845

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,1.6025,9.1551

"                  SP coordinates=",1,1,1.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,1.6025,11.7675

"                  SP coordinates=",1,1,2

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,4.8075,9.1551

"                  SP coordinates=",1,2,1.667

"        Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,4.8075,11.7675

"                  SP coordinates=",1,2,2

"   Neighbors of","4e-Si","at",1.6025,4.8075,9.1551,"N=",9,"Is(EET)=",4

"                           SP coordinates=",1,2,1.667

"        Neighbor atom：","2a-Mo"

"                  Cartesian=",0,3.205,7.845

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,3.205,10.4574

"                  SP coordinates=",.5,1.5,1.833

"        Neighbor atom：","2a-Mo"

"                  Cartesian=",0,6.41,7.845

"                  SP coordinates=",.5,2.5,1.5

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,6.41,10.4574

"                  SP coordinates=",.5,2.5,1.833

"        Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,4.8075,11.7675

"                  SP coordinates=",1,2,2

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,3.205,7.845

"                  SP coordinates=",1.5,1.5,1.5

"         Neighbor atom：","4e-Si"

"                  Cartesian=",3.205,3.205,10.4574

"                  SP coordinates=",1.5,1.5,1.833

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,6.41,7.845

"                  SP coordinates=",1.5,2.5,1.5

"         Neighbor atom：","4e-Si"

"                  Cartesian=",3.205,6.41,10.4574

"                  SP coordinates=",1.5,2.5,1.833

3," The distance of","4e-Si","and","2a-Mo"," d===",2.6177

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",0,-3.205,-5.2326

"                  SP coordinates=",.5,-.5,-.167

"   ","2a-Mo",":","Cartesian =",1.6025,-4.8075,-3.9225

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

"   Neighbors of","4e-Si","at",0,-3.205,-5.2326,"N=",9,"Is(EET)=",4

"                          SP coordinates=",.5,-.5,-.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-4.8075,-6.5349

"                  SP coordinates=",0,-1,-.333

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-4.8075,-3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-1.6025,-6.5349

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-1.6025,-3.9225

"                  SP coordinates=",0,0,0

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-3.205,-2.6124

"                  SP coordinates=",.5,-.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-4.8075,-6.5349

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,-4.8075,-3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-1.6025,-6.5349

"                  SP coordinates=",1,0,-.333

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,-1.6025,-3.9225

"                  SP coordinates=",1,0,0

"   Neighbors of","2a-Mo","at",1.6025,-4.8075,-3.9225,"N=",8,"Is(EET)=",8

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-6.41,-5.2326

"                  SP coordinates=",.5,-1.5,-.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-6.41,-2.6124

"                  SP coordinates=",.5,-1.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-3.205,-5.2326

"                  SP coordinates=",.5,-.5,-.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-3.205,-2.6124

"                  SP coordinates=",.5,-.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",3.205,-6.41,-5.2326

"                  SP coordinates=",1.5,-1.5,-.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",3.205,-6.41,-2.6124

"                 SP coordinates=",1.5,-1.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",3.205,-3.205,-5.2326

"                  SP coordinates=",1.5,-.5,-.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",3.205,-3.205,-2.6124

"                  SP coordinates=",1.5,-.5,.167

4," The distance of","4e-Si","and","4e-Si"," d===",2.6202

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",4.8075,-1.6025,-1.3101

"                  SP coordinates=",2,0,.333

"  ","4e-Si",":","Cartesian =",4.8075,-1.6025,1.3101

"                  SP coordinates=",2,0,.667

"   Neighbors of","4e-Si","at",4.8075,-1.6025,-1.3101,"N=",5,"Is(EET)=",1

"                           SP coordinates=",2,0,.333

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,-3.205,0

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,0,0

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,-1.6025,1.3101

"                  SP coordinates=",2,0,.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",6.41,-3.205,0

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",6.41,0,0

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

"   Neighbors of","4e-Si","at",4.8075,-1.6025,1.3101,"N=",5,"Is(EET)=",1

"                           SP coordinates=",2,0,.667

"         Neighbor atom：","2a-Mo"

"                 Cartesian=",3.205,-3.205,0

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,0,0

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

"         Neighbor atom：","4e-Si"

"                 Cartesian=",4.8075,-1.6025,-1.3101

"                  SP coordinates=",2,0,.333

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",6.41,-3.205,0

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",6.41,0,0

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

5," The distance of","4e-Si","and","4e-Si"," d===",3.205

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",-4.8075,-1.6025,-1.3101

"                  SP coordinates=",-1,0,.333

"   ","4e-Si",":","Cartesian =",-4.8075,1.6025,-1.3101

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

"   Neighbors of","4e-Si","at",-4.8075,-1.6025,-1.3101,"N=",4,"Is(EET)=",4

"                           SP coordinates=",-1,0,.333

"        Neighbor atom：","4e-Si"

"                  Cartesian=",-8.0125,-1.6025,-1.3101

"                  SP coordinates=",-2,0,.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,-4.8075,-1.3101

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,1.6025,-1.3101

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-1.6025,-1.3101

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

"   Neighbors of","4e-Si","at",-4.8075,1.6025,-1.3101,"N=",4,"Is(EET)=",4

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-8.0125,1.6025,-1.3101

"                  SP coordinates=",-2,1,.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,-1.6025,-1.3101

"                  SP coordinates=",-1,0,.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,4.8075,-1.3101

"                  SP coordinates=",-1,2,.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,1.6025,-1.3101

"                  SP coordinates=",0,1,.333

6," The distance of","2a-Mo","and","2a-Mo"," d===",3.205

"    Coordinates of these two atoms:"

"   ","2a-Mo",":","Cartesian =",-4.8075,4.8075,-3.9225

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

"   ","2a-Mo",":","Cartesian =",-1.6025,4.8075,-3.9225

"                  SP coordinates=",0,2,0

"   Neighbors of","2a-Mo","at",-4.8075,4.8075,-3.9225,"N=",4,"Is(EET)=",4

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-8.0125,4.8075,-3.9225

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-4.8075,1.6025,-3.9225

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-4.8075,8.0125,-3.9225

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,4.8075,-3.9225

"                  SP coordinates=",0,2,0

"   Neighbors of","2a-Mo","at",-1.6025,4.8075,-3.9225,"N=",4,"Is(EET)=",4

"                           SP coordinates=",0,2,0

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-4.8075,4.8075,-3.9225

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,1.6025,-3.9225

"                  SP coordinates=",0,1,0

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,8.0125,-3.9225

"                  SP coordinates=",0,3,0

"        Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,4.8075,-3.9225

"                  SP coordinates=",1,2,0

7," The distance of","2a-Mo","and","4e-Si"," d===",4.1348

"    Coordinates of these two atoms:"

"   ","2a-Mo",":","Cartesian =",4.8075,-4.8075,3.9225

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

"   ","4e-Si",":","Cartesian =",4.8075,-1.6025,6.5349

"                  SP coordinates=",2,0,1.333

"   Neighbors of","2a-Mo","at",4.8075,-4.8075,3.9225,"N=",8,"Is(EET)=",8

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-4.8075,1.3101

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-4.8075,6.5349

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,-8.0125,1.3101

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,-8.0125,6.5349

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,-1.6025,1.3101

"                  SP coordinates=",2,0,.667

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,-1.6025,6.5349

"                  SP coordinates=",2,0,1.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",8.0125,-4.8075,1.3101

"                  SP coordinates=",3,-1,.667

"         Neighbor atom：","4e-Si"

"                  Cartesian=",8.0125,-4.8075,6.5349

"                  SP coordinates=",3,-1,1.333

"   Neighbors of","4e-Si","at",4.8075,-1.6025,6.5349,"N=",8,"Is(EET)=",4

"                           SP coordinates=",2,0,1.333

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,-1.6025,3.9225

"                  SP coordinates=",1,0,1

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-1.6025,9.1551

"                  SP coordinates=",1,0,1.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",4.8075,-4.8075,3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,-4.8075,9.1551

"                  SP coordinates=",2,-1,1.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",4.8075,1.6025,3.9225

"                  SP coordinates=",2,1,1

"         Neighbor atom：","4e-Si"

"                  Cartesian=",4.8075,1.6025,9.1551

"                  SP coordinates=",2,1,1.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",8.0125,-1.6025,3.9225

"                 SP coordinates=",3,0,1

"         Neighbor atom：","4e-Si"

"                  Cartesian=",8.0125,-1.6025,9.1551

"                  SP coordinates=",3,0,1.667

8," The distance of","4e-Si","and","4e-Si"," d===",4.1397

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",-4.8075,-1.6025,1.3101

"                  SP coordinates=",-1,0,.667

"   ","4e-Si",":","Cartesian =",-1.6025,-1.6025,-1.3101

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

"   Neighbors of","4e-Si","at",-4.8075,-1.6025,1.3101,"N=",8,"Is(EET)=",4

"                           SP coordinates=",-1,0,.667

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-8.0125,-1.6025,-1.3101

"                  SP coordinates=",-2,0,.333

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-8.0125,-1.6025,3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,-4.8075,-1.3101

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-4.8075,-4.8075,3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,1.6025,-1.3101

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-4.8075,1.6025,3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-1.6025,-1.3101

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-1.6025,3.9225

"                  SP coordinates=",0,0,1

"   Neighbors of","4e-Si","at",-1.6025,-1.6025,-1.3101,"N=",8,"Is(EET)=",4

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

"        Neighbor atom：","2a-Mo"

"                  Cartesian=",-4.8075,-1.6025,-3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,-1.6025,1.3101

"                  SP coordinates=",-1,0,.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-4.8075,-3.9225

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,-4.8075,1.3101

"                  SP coordinates=",0,-1,.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,1.6025,-3.9225

"                  SP coordinates=",0,1,0

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,1.6025,1.3101

"                  SP coordinates=",0,1,.667

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,-1.6025,-3.9225

"                  SP coordinates=",1,0,0

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-1.6025,1.3101

"                  SP coordinates=",1,0,.667

9," The distance of","2a-Mo","and","2a-Mo"," d===",4.5301

"    Coordinates of these two atoms:"

"   ","2a-Mo",":","Cartesian =",0,0,-7.845

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

"   ","2a-Mo",":","Cartesian =",1.6025,-1.6025,-11.7675

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

"   Neighbors of","2a-Mo","at",0,0,-7.845,"N=",12,"Is(EET)=",12

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-3.205,-3.205,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-3.205,3.205,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-1.6025,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-1.6025,-3.9225

"                  SP coordinates=",0,0,0

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,1.6025,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,1.6025,-3.9225

"                  SP coordinates=",0,1,0

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,-1.6025,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,-1.6025,-3.9225

"                  SP coordinates=",1,0,0

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,1.6025,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",1.6025,1.6025,-3.9225

"                  SP coordinates=",1,1,0

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,-3.205,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,3.205,-7.845

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

"   Neighbors of","2a-Mo","at",1.6025,-1.6025,-11.7675,"N=",12,"Is(EET)=",12

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,-4.8075,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",-1.6025,1.6025,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",0,-3.205,-15.69

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",0,-3.205,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",0,0,-15.69

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",0,0,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,-3.205,-15.69

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,-3.205,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,0,-15.69

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",3.205,0,-7.845

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",4.8075,-4.8075,-11.7675

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

"         Neighbor atom：","2a-Mo"

"                  Cartesian=",4.8075,1.6025,-11.7675

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

10," The distance of","4e-Si","and","4e-Si"," d===",4.5301

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",-3.205,3.205,-10.4574

"                  SP coordinates=",-.5,1.5,-.833

"   ","4e-Si",":","Cartesian =",-1.6025,1.6025,-6.5349

"                  SP coordinates=",0,1,-.333

"   Neighbors of","4e-Si","at",-3.205,3.205,-10.4574,"N=",12,"Is(EET)=",12

"                           SP coordinates=",-.5,1.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-6.41,0,-10.4574

"                  SP coordinates=",-1.5,.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-6.41,6.41,-10.4574

"                  SP coordinates=",-1.5,2.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,1.6025,-14.3799

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,1.6025,-6.5349

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,4.8075,-14.3799

"                  SP coordinates=",-1,2,-1.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,4.8075,-6.5349

"                  SP coordinates=",-1,2,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,1.6025,-14.3799

"                  SP coordinates=",0,1,-1.333

"         Neighbor atom：","4e-Si"

"                 Cartesian=",-1.6025,1.6025,-6.5349

"                  SP coordinates=",0,1,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,4.8075,-14.3799

"                  SP coordinates=",0,2,-1.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.6025,4.8075,-6.5349

"                  SP coordinates=",0,2,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,0,-10.4574

"                  SP coordinates=",.5,.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,6.41,-10.4574

"                  SP coordinates=",.5,2.5,-.833

"   Neighbors of","4e-Si","at",-1.6025,1.6025,-6.5349,"N=",12,"Is(EET)=",12

"                           SP coordinates=",0,1,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,-1.6025,-6.5349

"                  SP coordinates=",-1,0,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-4.8075,4.8075,-6.5349

"                  SP coordinates=",-1,2,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.205,0,-10.4574

"                  SP coordinates=",-.5,.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.205,0,-2.6124

"                  SP coordinates=",-.5,.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.205,3.205,-10.4574

"                  SP coordinates=",-.5,1.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.205,3.205,-2.6124

"                  SP coordinates=",-.5,1.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,0,-10.4574

"                  SP coordinates=",.5,.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,0,-2.6124

"                  SP coordinates=",.5,.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,3.205,-10.4574

"                  SP coordinates=",.5,1.5,-.833

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,3.205,-2.6124

"                  SP coordinates=",.5,1.5,.167

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,-1.6025,-6.5349

"                  SP coordinates=",1,0,-.333

"         Neighbor atom：","4e-Si"

"                  Cartesian=",1.6025,4.8075,-6.5349

"                  SP coordinates=",1,2,-.333