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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
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