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ABAB…堆垛的hcp晶体中:A层和B层原子的空间关系

已有 6366 次阅读 2013-10-30 11:03 |个人分类:晶体学和空间群|系统分类:科研笔记|关键词:空间| 空间

ABAB…堆垛的hcp晶体中:A层和B层原子的空间关系

 

 

c轴垂直于纸面,指向读者)

在位置C堆垛任何原子,而把原子堆垛在位置A和位置B。如果以位置C层为基面,定义位置B层的高度(z坐标)为1/4,那么,位置A层的高度(z坐标)就是3/4。如此堆垛原子后,对应于上图中的蓝色晶胞(oabc坐标系)里只有两个原子:(1/3,2/3,1/4),(2/3,1/3,3/4)。

这种堆垛就是ABABAB…。

 

需要强调的是:

B原子位于B层,其坐标为(1/3,2/3,1/4),距底座C的距离为z=1/4

A原子位于A层,其坐标为(2/3,1/3,3/4),距底座C的距离为z=3/4

A原子和B原子的对话(以Zn晶体为例,有量纲时单位为埃)

"a=",2.665,"b=",2.665,"c=",4.947,"Delta=",.005

A原子说:我家住在2c

B原子说:我家也住在2c

 

A原子:有6个近邻,距我是2.6649;(近邻分布见附录3)

B原子:6个近邻,距我是2.6649;(近邻分布见附录3)

A原子:有6个第二近邻,距我是2.9121(近邻分布见附录3)

B原子:6个第二近邻,距我是2.9121(近邻分布见附录3)

A原子:有6第三近邻,距我是3.9457(近邻分布见附录3)

B原子:6第三近邻,距我是3.9457(近邻分布见附录3)

A原子:有6个第四近邻,距我是4.6159(近邻分布见附录3)

B原子:6个第四近邻,距我是4.6159(近邻分布见附录3)

A原子:有12个第五近邻,距我是4.7659(近邻分布见附录3)

B原子:12个第五近邻,距我是4.7659(近邻分布见附录3)

A原子:有2个第六近邻,距我是4.947(近邻分布见附录3)

B原子:2个第六近邻,距我是4.947(近邻分布见附录3)

 

附录1:分别以A原子和B原子为参照中心的空间关系数据

Cartesian-笛卡尔坐标

SP coordinates-晶体学坐标

(计算机输出格式)

1)以Zn1/3,2/3,1/4)(B原子)为中心看周围:

"2c-Zn"," is a referenceatom"

"      Cartesian =  ",1.3325,.7709,-1.2368

"      SPcoordinates=",.333,.667,.25

"",1,1,"Theshell structure as a cluster:","shell","No",1

"      d of neighbors from the reference atom=",2.6649

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",2.66

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,.7709,-1.2368

"      SP coordinates=  ",-.667,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,-1.5371,-1.2368

"      SP coordinates=  ",.333,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,3.0788,-1.2368

"      SP coordinates=  ",-.667,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,-1.5371,-1.2368

"      SP coordinates=  ",1.333,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,3.0788,-1.2368

"      SP coordinates=  ",.333,1.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,.7709,-1.2368

"      SP coordinates=  ",1.333,1.667,.25

"",1,2,"Theshell structure as a cluster:","shell","No",2

"      d of neighbors from the reference atom=",2.9121

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",2.66

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,1.5371,-3.7102

"      SP coordinates=  ",-.333,.333,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,1.5371,1.2368

"      SP coordinates=  ",-.333,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,-3.7102

"      SP coordinates=  ",.667,.333,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,1.2368

"      SP coordinates=  ",.667,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,1.5371,-3.7102

"      SP coordinates=  ",.667,1.333,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,1.5371,1.2368

"      SP coordinates=  ",.667,1.333,.75

"",1,3,"Theshell structure as a cluster:","shell","No",3

"      d of neighbors from the reference atom=",3.9457

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",3

"      and the shortest bond length=",4.95

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-.7709,-3.7102

"      SP coordinates=  ",-.333,-.667,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-.7709,1.2368

"      SP coordinates=  ",-.333,-.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,3.8451,-3.7102

"      SP coordinates=  ",-.333,1.333,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,3.8451,1.2368

"      SP coordinates=  ",-.333,1.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-.7709,-3.7102

"      SP coordinates=  ",1.667,1.333,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-.7709,1.2368

"      SP coordinates=  ",1.667,1.333,.75

"",1,4,"Theshell structure as a cluster:","shell","No",4

"      d of neighbors from the reference atom=",4.6159

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",4.62

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-1.5371,-1.2368

"      SP coordinates=  ",-.667,-1.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,3.0788,-1.2368

"      SP coordinates=  ",-1.667,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-3.8451,-1.2368

"      SP coordinates=  ",1.333,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,5.3868,-1.2368

"      SP coordinates=  ",-.667,1.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",5.33,-1.5371,-1.2368

"      SP coordinates=  ",2.333,1.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",5.33,3.0788,-1.2368

"      SP coordinates=  ",1.333,2.667,.25

"",1,5,"Theshell structure as a cluster:","shell","No",5

"      d of neighbors from the reference atom=",4.7659

"      The number of neighbor atoms","N=",12,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",2.66

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-3.9975,-3.8451,-6.1838

"      SP coordinates=  ",-.667,-2.333,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-3.9975,-3.8451,-1.2368

"      SP coordinates=  ",-.667,-2.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-6.153,-6.1838

"      SP coordinates=  ",.333,-2.333,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-6.153,-1.2368

"      SP coordinates=  ",.333,-2.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,.7709,-6.1838

"      SP coordinates=  ",-.667,-.333,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,.7709,-1.2368

"      SP coordinates=  ",-.667,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,.7709,-6.1838

"      SP coordinates=  ",.333,.667,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,.7709,-1.2368

"      SP coordinates=  ",.333,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,-6.153,-6.1838

"      SP coordinates=  ",2.333,-.333,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,-6.153,-1.2368

"      SP coordinates=  ",2.333,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-3.8451,-6.1838

"      SP coordinates=  ",2.333,.667,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-3.8451,-1.2368

"      SP coordinates=  ",2.333,.667,.25

"",1,6,"Theshell structure as a cluster:","shell","No",6

"      d of neighbors from the reference atom=",4.947

"      The number of neighbor atoms","N=",2,"and"

"      the number of shortest bonds formed bythese atoms=",1

"      and the shortest bond length=",9.89

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,.7709,-6.1838

"      SP coordinates=  ",.333,.667,-.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,.7709,3.7102

"      SP coordinates=  ",.333,.667,1.25

 

2)以Zn2/3,1/3,3/4)(A原子)为中心看周围:

"2c-Zn"," is a referenceatom"

"      Cartesian =  ",1.3325,-.7709,1.2368

"      SPcoordinates=",.667,.333,.75

"",1,1,"Theshell structure as a cluster:","shell","No",1

"      d of neighbors from the reference atom=",2.6649

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",2.66

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-.7709,1.2368

"      SP coordinates=  ",-.333,-.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,-3.0788,1.2368

"      SP coordinates=  ",.667,-.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,1.5371,1.2368

"      SP coordinates=  ",-.333,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,-3.0788,1.2368

"      SP coordinates=  ",1.667,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,1.5371,1.2368

"      SP coordinates=  ",.667,1.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-.7709,1.2368

"      SP coordinates=  ",1.667,1.333,.75

"",1,2,"Theshell structure as a cluster:","shell","No",2

"      d of neighbors from the reference atom=",2.9121

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",2.66

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,-1.5371,-1.2368

"      SP coordinates=  ",.333,-.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,-1.5371,3.7102

"      SP coordinates=  ",.333,-.333,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,.7709,-1.2368

"      SP coordinates=  ",.333,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,.7709,3.7102

"      SP coordinates=  ",.333,.667,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,-1.5371,-1.2368

"      SP coordinates=  ",1.333,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,-1.5371,3.7102

"      SP coordinates=  ",1.333,.667,1.25

"",1,3,"Theshell structure as a cluster:","shell","No",3

"      d of neighbors from the reference atom=",3.9457

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",3

"      and the shortest bond length=",4.95

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-5.3868,1.2368

"      SP coordinates=  ",.667,-1.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-5.3868,6.1838

"      SP coordinates=  ",.667,-1.667,1.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,1.2368

"      SP coordinates=  ",.667,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,6.1838

"      SP coordinates=  ",.667,.333,1.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-5.3868,1.2368

"      SP coordinates=  ",2.667,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-5.3868,6.1838

"      SP coordinates=  ",2.667,.333,1.75

"",1,4,"Theshell structure as a cluster:","shell","No",4

"      d of neighbors from the reference atom=",4.6159

"      The number of neighbor atoms","N=",6,"and"

"      the number of shortest bonds formed bythese atoms=",6

"      and the shortest bond length=",4.62

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-7.6947,1.2368

"      SP coordinates=  ",.667,-2.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-3.0788,1.2368

"      SP coordinates=  ",-.333,-1.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-10.0027,1.2368

"      SP coordinates=  ",2.667,-1.667,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,1.2368

"      SP coordinates=  ",.667,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",5.33,-7.6947,1.2368

"      SP coordinates=  ",3.667,.333,.75

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",5.33,-3.0788,1.2368

"      SP coordinates=  ",2.667,1.333,.75

"",1,5,"Theshell structure as a cluster:","shell","No",5

"      d of neighbors from the reference atom=",4.7659

"      The number of neighbor atoms","N=",12,"and"

"      the number of shortest bonds formed bythese atoms=",2

"      and the shortest bond length=",2.66

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-1.5371,-1.2368

"      SP coordinates=  ",-.667,-1.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-2.665,-1.5371,3.7102

"      SP coordinates=  ",-.667,-1.333,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-3.8451,-1.2368

"      SP coordinates=  ",.333,-1.333,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",-1.3325,-3.8451,3.7102

"      SP coordinates=  ",.333,-1.333,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,3.0788,-1.2368

"      SP coordinates=  ",-.667,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",0,3.0788,3.7102

"      SP coordinates=  ",-.667,.667,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,3.0788,-1.2368

"      SP coordinates=  ",.333,1.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",2.665,3.0788,3.7102

"      SP coordinates=  ",.333,1.667,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-3.8451,-1.2368

"      SP coordinates=  ",2.333,.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",3.9975,-3.8451,3.7102

"      SP coordinates=  ",2.333,.667,1.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",5.33,-1.5371,-1.2368

"      SP coordinates=  ",2.333,1.667,.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",5.33,-1.5371,3.7102

"      SP coordinates=  ",2.333,1.667,1.25

"",1,6,"Theshell structure as a cluster:","shell","No",6

"      d of neighbors from the reference atom=",4.947

"      The number of neighbor atoms","N=",2,"and"

"      the number of shortest bonds formed bythese atoms=",1

"      and the shortest bond length=",9.89

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,-3.7102

"      SP coordinates=  ",.667,.333,-.25

"      Neighbor atom:","2c-Zn"

"      Cartesian =  ",1.3325,-.7709,6.1838

"      SP coordinates=  ",.667,.333,1.75

 

附录2  晶体空间原子配对的数据(按照键长排列)

"a=",2.665,"b=",2.665,"c=",4.947,"Delta=",.005

1," Thedistance of","2c-Zn","and","2c-Zn"," d===",2.6649

"    Coordinates of these two atoms:"

"   ","2c-Zn",":","Cartesian=",1.3325,-.7709,1.2368

"                  SP coordinates=",.667,.333,.75

"   ","2c-Zn",":","Cartesian=",2.665,-3.0788,1.2368

"                  SPcoordinates=",1.667,.333,.75

"  Neighbors of","2c-Zn","at",1.3325,-.7709,1.2368,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,-.7709,1.2368

"                  SPcoordinates=",-.333,-.667,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",0,-3.0788,1.2368

"                  SPcoordinates=",.667,-.667,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",0,1.5371,1.2368

"                  SPcoordinates=",-.333,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,-3.0788,1.2368

"                  SPcoordinates=",1.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,1.5371,1.2368

"                  SPcoordinates=",.667,1.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,-.7709,1.2368

"                  SPcoordinates=",1.667,1.333,.75

"  Neighbors of","2c-Zn","at",2.665,-3.0788,1.2368,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",1.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",0,-3.0788,1.2368

"                  SPcoordinates=",.667,-.667,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-5.3868,1.2368

"                  SPcoordinates=",1.667,-.667,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,1.2368

"                  SP coordinates=",.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,-5.3868,1.2368

"                  SPcoordinates=",2.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,-.7709,1.2368

"                  SP coordinates=",1.667,1.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,-3.0788,1.2368

"                  SPcoordinates=",2.667,1.333,.75

 

2," Thedistance of","2c-Zn","and","2c-Zn"," d===",2.9121

"    Coordinates of these two atoms:"

"   ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368

"                  SPcoordinates=",.333,.667,.25

"   ","2c-Zn",":","Cartesian=",2.665,1.5371,-3.7102

"                  SPcoordinates=",.667,1.333,-.25

"  Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",0,1.5371,-3.7102

"                  SPcoordinates=",-.333,.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",0,1.5371,1.2368

"                  SPcoordinates=",-.333,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,-3.7102

"                  SPcoordinates=",.667,.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,1.2368

"                  SPcoordinates=",.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,1.5371,-3.7102

"                  SPcoordinates=",.667,1.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,1.5371,1.2368

"                  SPcoordinates=",.667,1.333,.75

"  Neighbors of","2c-Zn","at",2.665,1.5371,-3.7102,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",.667,1.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-6.1838

"                  SPcoordinates=",.333,.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-1.2368

"                  SPcoordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,3.0788,-6.1838

"                  SP coordinates=",.333,1.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,3.0788,-1.2368

"                  SPcoordinates=",.333,1.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,.7709,-6.1838

"                  SP coordinates=",1.333,1.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,.7709,-1.2368

"                  SPcoordinates=",1.333,1.667,.25

 

3," Thedistance of","2c-Zn","and","2c-Zn"," d===",3.9457

"    Coordinates of these two atoms:"

"   ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368

"                  SPcoordinates=",.333,.667,.25

"   ","2c-Zn",":","Cartesian=",1.3325,3.8451,-3.7102

"                  SPcoordinates=",-.333,1.333,-.25

"  Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,-.7709,-3.7102

"                  SPcoordinates=",-.333,-.667,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,-.7709,1.2368

"                  SPcoordinates=",-.333,-.667,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,3.8451,-3.7102

"                  SPcoordinates=",-.333,1.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,3.8451,1.2368

"                  SP coordinates=",-.333,1.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,-.7709,-3.7102

"                  SPcoordinates=",1.667,1.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,-.7709,1.2368

"                  SP coordinates=",1.667,1.333,.75

"  Neighbors of","2c-Zn","at",1.3325,3.8451,-3.7102,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",-.333,1.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,5.3868,-6.1838

"                  SP coordinates=",-1.667,.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,5.3868,-1.2368

"                  SPcoordinates=",-1.667,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-6.1838

"                  SPcoordinates=",.333,.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-1.2368

"                  SPcoordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,5.3868,-6.1838

"                  SPcoordinates=",.333,2.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,5.3868,-1.2368

"                  SPcoordinates=",.333,2.667,.25

 

4," Thedistance of","2c-Zn","and","2c-Zn"," d===",4.6159

"    Coordinates of these two atoms:"

"   ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368

"                  SPcoordinates=",.333,.667,.25

"   ","2c-Zn",":","Cartesian=",1.3325,5.3868,-1.2368

"                  SPcoordinates=",-.667,1.667,.25

"  Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,-1.5371,-1.2368

"                  SPcoordinates=",-.667,-1.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,3.0788,-1.2368

"                  SPcoordinates=",-1.667,-.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-3.8451,-1.2368

"                  SPcoordinates=",1.333,-.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,5.3868,-1.2368

"                  SP coordinates=",-.667,1.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,-1.5371,-1.2368

"                  SPcoordinates=",2.333,1.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,3.0788,-1.2368

"                  SP coordinates=",1.333,2.667,.25

"  Neighbors of","2c-Zn","at",1.3325,5.3868,-1.2368,"N=",6,"Is(EET)=",6

"                  SPcoordinates=",-.667,1.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,3.0788,-1.2368

"                  SP coordinates=",-1.667,-.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,7.6947,-1.2368

"                  SPcoordinates=",-2.667,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-1.2368

"                  SP coordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,10.0027,-1.2368

"                  SPcoordinates=",-1.667,2.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,3.0788,-1.2368

"                  SPcoordinates=",1.333,2.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,7.6947,-1.2368

"                  SPcoordinates=",.333,3.667,.25

 

5," Thedistance of","2c-Zn","and","2c-Zn"," d===",4.7659

"    Coordinates of these two atoms:"

"   ","2c-Zn",":","Cartesian=",0,-3.0788,-3.7102

"                  SPcoordinates=",.667,-.667,-.25

"   ","2c-Zn",":","Cartesian=",1.3325,.7709,-1.2368

"                  SPcoordinates=",.333,.667,.25

"  Neighbors of","2c-Zn","at",0,-3.0788,-3.7102,"N=",12,"Is(EET)=",12

"                  SPcoordinates=",.667,-.667,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-3.9975,-3.8451,-6.1838

"                  SPcoordinates=",-.667,-2.333,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-3.9975,-3.8451,-1.2368

"                  SPcoordinates=",-.667,-2.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,-6.153,-6.1838

"                  SPcoordinates=",.333,-2.333,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,-6.153,-1.2368

"                  SP coordinates=",.333,-2.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,.7709,-6.1838

"                  SPcoordinates=",-.667,-.333,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,.7709,-1.2368

"                  SPcoordinates=",-.667,-.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-6.1838

"                  SPcoordinates=",.333,.667,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,.7709,-1.2368

"                  SP coordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,-6.153,-6.1838

"                  SPcoordinates=",2.333,-.333,-.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,-6.153,-1.2368

"                  SPcoordinates=",2.333,-.333,.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,-3.8451,-6.1838

"                  SPcoordinates=",2.333,.667,-.75

"     Neighbor atom:","2c-Zn"

"                  Cartesian=",3.9975,-3.8451,-1.2368

"                  SPcoordinates=",2.333,.667,.25

"  Neighbors of","2c-Zn","at",1.3325,.7709,-1.2368,"N=",12,"Is(EET)=",12

"                  SPcoordinates=",.333,.667,.25

"     Neighbor atom:","2c-Zn"

"                  Cartesian=",-2.665,1.5371,-3.7102

"                  SPcoordinates=",-1.333,-.667,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-2.665,1.5371,1.2368

"                  SPcoordinates=",-1.333,-.667,.75

"     Neighbor atom:","2c-Zn"

"                  Cartesian=",-1.3325,3.8451,-3.7102

"                  SPcoordinates=",-1.333,.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",-1.3325,3.8451,1.2368

"                  SPcoordinates=",-1.333,.333,.75

"     Neighbor atom:","2c-Zn"

"                  Cartesian=",0,-3.0788,-3.7102

"                  SPcoordinates=",.667,-.667,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",0,-3.0788,1.2368

"                  SPcoordinates=",.667,-.667,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,-3.0788,-3.7102

"                  SPcoordinates=",1.667,.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",2.665,-3.0788,1.2368

"                  SPcoordinates=",1.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,3.8451,-3.7102

"                  SPcoordinates=",.667,2.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",3.9975,3.8451,1.2368

"                  SPcoordinates=",.667,2.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,1.5371,-3.7102

"                  SPcoordinates=",1.667,2.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",5.33,1.5371,1.2368

"                  SPcoordinates=",1.667,2.333,.75

 

6," Thedistance of","2c-Zn","and","2c-Zn"," d===",4.947

"    Coordinates of these two atoms:"

"   ","2c-Zn",":","Cartesian=",1.3325,-.7709,1.2368

"                  SPcoordinates=",.667,.333,.75

"   ","2c-Zn",":","Cartesian=",1.3325,-.7709,6.1838

"                  SPcoordinates=",.667,.333,1.75

"  Neighbors of","2c-Zn","at",1.3325,-.7709,1.2368,"N=",2,"Is(EET)=",2

"                  SPcoordinates=",.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,-3.7102

"                  SPcoordinates=",.667,.333,-.25

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,6.1838

"                  SPcoordinates=",.667,.333,1.75

"  Neighbors of","2c-Zn","at",1.3325,-.7709,6.1838,"N=",2,"Is(EET)=",2

"                  SPcoordinates=",.667,.333,1.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,1.2368

"                  SPcoordinates=",.667,.333,.75

"     Neighbor atom:","2c-Zn"

"                 Cartesian=",1.3325,-.7709,11.1307

"                  SPcoordinates=",.667,.333,2.75

 

 

 

附录3 A原子和B原子的各种近邻陪位多面体数据

Zn1/3,2/3,1/4)(B原子)为中心的配位原子空间分布:

"元素nA=",1,"层jj=",1

1,1,1

1," The distance of","2c-Zn","and","2c-Zn","d==",2.66

"      Coordinates of these two atoms:"

"      Cartesian=",-1.332,.771,-1.237,"---",0,3.079,-1.237

"      SP coordinates=",-.667,-.333,.25,"---",-.667,.667,.25

1,1,2

2,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",0,-1.537,-1.237,"---",2.665,-1.537,-1.237

"       SPcoordinates=",.333,-.333,.25,"---",1.333,.667,.25

1,1,3

3,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"       Cartesian=",0,3.079,-1.237,"---",2.665,3.079,-1.237

"       SPcoordinates=",-.667,.667,.25,"---",.333,1.667,.25

1,1,4

4,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",2.665,3.079,-1.237,"---",3.997,.771,-1.237

"       SPcoordinates=",.333,1.667,.25,"---",1.333,1.667,.25

1,1,5

5,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of thesetwo atoms:"

"      Cartesian=",2.665,-1.537,-1.237,"---",3.997,.771,-1.237

"       SPcoordinates=",1.333,.667,.25,"---",1.333,1.667,.25

1,1,6

6,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of thesetwo atoms:"

"      Cartesian=",2.665,3.079,-1.237,"---",3.997,.771,-1.237

"       SPcoordinates=",.333,1.667,.25,"---",1.333,1.667,.25

 

"元素nA=",1,"jj=",2

1,2,1

1,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",0,1.537,-3.71,"---",2.665,1.537,-3.71

"       SPcoordinates=",-.333,.333,-.25,"---",.667,1.333,-.25

1,2,2

2,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",0,1.537,1.237,"---",2.665,1.537,1.237

"       SPcoordinates=",-.333,.333,.75,"---",.667,1.333,.75

1,2,3

3,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of thesetwo atoms:"

"      Cartesian=",0,1.537,1.237,"---",1.332,-.771,1.237

"       SPcoordinates=",-.333,.333,.75,"---",.667,.333,.75

1,2,4

4,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of thesetwo atoms:"

"      Cartesian=",0,1.537,1.237,"---",2.665,1.537,1.237

"       SPcoordinates=",-.333,.333,.75,"---",.667,1.333,.75

1,2,5

5,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of thesetwo atoms:"

"      Cartesian=",1.332,-.771,-3.71,"---",2.665,1.537,-3.71

"       SPcoordinates=",.667,.333,-.25,"---",.667,1.333,-.25

1,2,6

6,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of thesetwo atoms:"

"       Cartesian=",1.332,-.771,1.237,"---",2.665,1.537,1.237

"       SPcoordinates=",.667,.333,.75,"---",.667,1.333,.75

 

"元素nA=",1,"jj=",3

1,3,1

1,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.95

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-1.332,-.771,-3.71,"---",-1.332,-.771,1.237

"       SPcoordinates=",-.333,-.667,-.25,"---",-.333,-.667,.75

1,3,2

2,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.95

"       Coordinates of thesetwo atoms:"

"      Cartesian=",1.332,3.845,-3.71,"---",1.332,3.845,1.237

"       SPcoordinates=",-.333,1.333,-.25,"---",-.333,1.333,.75

1,3,3

3,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.95

"       Coordinates of thesetwo atoms:"

"      Cartesian=",3.997,-.771,-3.71,"---",3.997,-.771,1.237

"       SPcoordinates=",1.667,1.333,-.25,"---",1.667,1.333,.75

 

"元素nA=",1,"jj=",4

1,4,1

1,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-2.665,-1.537,-1.237,"---",-2.665,3.079,-1.237

"       SPcoordinates=",-.667,-1.333,.25,"---",-1.667,-.333,.25

1,4,2

2,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-2.665,-1.537,-1.237,"---",1.332,-3.845,-1.237

"       SPcoordinates=",-.667,-1.333,.25,"---",1.333,-.333,.25

1,4,3

3,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-2.665,3.079,-1.237,"---",1.332,5.387,-1.237

"       SPcoordinates=",-1.667,-.333,.25,"---",-.667,1.667,.25

1,4,4

4,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of thesetwo atoms:"

"      Cartesian=",1.332,-3.845,-1.237,"---",5.33,-1.537,-1.237

"       SPcoordinates=",1.333,-.333,.25,"---",2.333,1.667,.25

1,4,5

5,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of thesetwo atoms:"

"      Cartesian=",1.332,5.387,-1.237,"---",5.33,3.079,-1.237

"       SPcoordinates=",-.667,1.667,.25,"---",1.333,2.667,.25

1,4,6

6,"  The distanceof","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"      Cartesian=",5.33,-1.537,-1.237,"---",5.33,3.079,-1.237

"       SPcoordinates=",2.333,1.667,.25,"---",1.333,2.667,.25

 

"元素nA=",1,"jj=",5

1,5,1

1,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-3.997,-3.845,-6.184,"---",-2.665,-6.153,-6.184

"       SPcoordinates=",-.667,-2.333,-.75,"---",.333,-2.333,-.75

1,5,2

2,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-3.997,-3.845,-1.237,"---",-2.665,-6.153,-1.237

"       SPcoordinates=",-.667,-2.333,.25,"---",.333,-2.333,.25

1,5,3

3,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"       Cartesian=",-1.332,.771,-6.184,"---",1.332,.771,-6.184

"       SPcoordinates=",-.667,-.333,-.75,"---",.333,.667,-.75

1,5,4

4,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",-1.332,.771,-1.237,"---",1.332,.771,-1.237

"       SPcoordinates=",-.667,-.333,.25,"---",.333,.667,.25

1,5,5

5,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",2.665,-6.153,-6.184,"---",3.997,-3.845,-6.184

"       SPcoordinates=",2.333,-.333,-.75,"---",2.333,.667,-.75

1,5,6

6,"  The distanceof","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of thesetwo atoms:"

"      Cartesian=",2.665,-6.153,-1.237,"---",3.997,-3.845,-1.237

"       SPcoordinates=",2.333,-.333,.25,"---",2.333,.667,.25

 

"元素nA=",1,"jj=",6

1,6,1

1,"  The distanceof","2c-Zn","and","2c-Zn","d==",9.89

"       Coordinates of thesetwo atoms:"

"      Cartesian=",1.332,.771,-6.184,"---",1.332,.771,3.71

"       SPcoordinates=",.333,.667,-.75,"---",.333,.667,1.25

 

 

Zn2/3,1/3,3/4)(A原子)为中心的配位原子之间的最短化学键:

 

"元素nA=",2,"jj=",1

1,1,1

1,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",-1.332,-.771,1.237,"---",0,-3.079,1.237

"       SP coordinates=",-.333,-.667,.75,"---",.667,-.667,.75

1,1,2

2,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",0,-3.079,1.237,"---",2.665,-3.079,1.237

"       SPcoordinates=",.667,-.667,.75,"---",1.667,.333,.75

1,1,3

3,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",0,1.537,1.237,"---",2.665,1.537,1.237

"       SPcoordinates=",-.333,.333,.75,"---",.667,1.333,.75

1,1,4

4,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",2.665,-3.079,1.237,"---",3.997,-.771,1.237

"       SPcoordinates=",1.667,.333,.75,"---",1.667,1.333,.75

1,1,5

5,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",2.665,-3.079,1.237,"---",3.997,-.771,1.237

"       SPcoordinates=",1.667,.333,.75,"---",1.667,1.333,.75

1,1,6

6,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",2.665,1.537,1.237,"---",3.997,-.771,1.237

"       SPcoordinates=",.667,1.333,.75,"---",1.667,1.333,.75

 

"元素nA=",2,"jj=",2

1,2,1

1,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",0,-1.537,-1.237,"---",2.665,-1.537,-1.237

"       SPcoordinates=",.333,-.333,.25,"---",1.333,.667,.25

1,2,2

2,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"       Cartesian=",0,-1.537,3.71,"---",2.665,-1.537,3.71

"       SPcoordinates=",.333,-.333,1.25,"---",1.333,.667,1.25

1,2,3

3,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",0,-1.537,3.71,"---",1.332,.771,3.71

"       SPcoordinates=",.333,-.333,1.25,"---",.333,.667,1.25

1,2,4

4,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",0,-1.537,3.71,"---",2.665,-1.537,3.71

"       SP coordinates=",.333,-.333,1.25,"---",1.333,.667,1.25

1,2,5

5,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",1.332,.771,-1.237,"---",2.665,-1.537,-1.237

"       SPcoordinates=",.333,.667,.25,"---",1.333,.667,.25

1,2,6

6,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",1.332,.771,3.71,"---",2.665,-1.537,3.71

"       SPcoordinates=",.333,.667,1.25,"---",1.333,.667,1.25

 

"元素nA=",2,"jj=",3

1,3,1

1,"  The distance of","2c-Zn","and","2c-Zn","d==",4.95

"       Coordinates of these two atoms:"

"      Cartesian=",-1.332,-5.387,1.237,"---",-1.332,-5.387,6.184

"       SPcoordinates=",.667,-1.667,.75,"---",.667,-1.667,1.75

1,3,2

2,"  The distance of","2c-Zn","and","2c-Zn","d==",4.95

"       Coordinates of these two atoms:"

"      Cartesian=",1.332,-.771,1.237,"---",1.332,-.771,6.184

"       SPcoordinates=",.667,.333,.75,"---",.667,.333,1.75

1,3,3

3,"  The distance of","2c-Zn","and","2c-Zn","d==",4.95

"       Coordinates of these two atoms:"

"      Cartesian=",3.997,-5.387,1.237,"---",3.997,-5.387,6.184

"       SPcoordinates=",2.667,.333,.75,"---",2.667,.333,1.75

 

"元素nA=",2,"jj=",4

1,4,1

1,"  The distance of","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"      Cartesian=",-2.665,-7.695,1.237,"---",-2.665,-3.079,1.237

"       SPcoordinates=",.667,-2.667,.75,"---",-.333,-1.667,.75

1,4,2

2,"  The distance of","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"      Cartesian=",-2.665,-7.695,1.237,"---",1.332,-10.003,1.237

"       SPcoordinates=",.667,-2.667,.75,"---",2.667,-1.667,.75

1,4,3

3,"  The distance of","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"       Cartesian=",-2.665,-3.079,1.237,"---",1.332,-.771,1.237

"       SPcoordinates=",-.333,-1.667,.75,"---",.667,.333,.75

1,4,4

4,"  The distance of","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"      Cartesian=",1.332,-10.003,1.237,"---",5.33,-7.695,1.237

"       SPcoordinates=",2.667,-1.667,.75,"---",3.667,.333,.75

1,4,5

5,"  The distance of","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"      Cartesian=",1.332,-.771,1.237,"---",5.33,-3.079,1.237

"       SP coordinates=",.667,.333,.75,"---",2.667,1.333,.75

1,4,6

6,"  The distance of","2c-Zn","and","2c-Zn","d==",4.62

"       Coordinates of these two atoms:"

"      Cartesian=",5.33,-7.695,1.237,"---",5.33,-3.079,1.237

"       SPcoordinates=",3.667,.333,.75,"---",2.667,1.333,.75

 

"元素nA=",2,"jj=",5

1,5,1

1,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",0,3.079,-1.237,"---",2.665,3.079,-1.237

"       SPcoordinates=",-.667,.667,.25,"---",.333,1.667,.25

1,5,2

2,"  The distance of","2c-Zn","and","2c-Zn","d==",2.66

"       Coordinates of these two atoms:"

"      Cartesian=",0,3.079,3.71,"---",2.665,3.079,3.71

"       SPcoordinates=",-.667,.667,1.25,"---",.333,1.667,1.25

1,5,3

3,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",0,3.079,-1.237,"---",2.665,3.079,-1.237

"       SPcoordinates=",-.667,.667,.25,"---",.333,1.667,.25

1,5,4

4,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",0,3.079,3.71,"---",2.665,3.079,3.71

"       SPcoordinates=",-.667,.667,1.25,"---",.333,1.667,1.25

1,5,5

5,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"      Cartesian=",3.997,-3.845,-1.237,"---",5.33,-1.537,-1.237

"       SPcoordinates=",2.333,.667,.25,"---",2.333,1.667,.25

1,5,6

6,"  The distance of","2c-Zn","and","2c-Zn","d==",2.67

"       Coordinates of these two atoms:"

"       Cartesian=",3.997,-3.845,3.71,"---",5.33,-1.537,3.71

"       SPcoordinates=",2.333,.667,1.25,"---",2.333,1.667,1.25

 

"元素nA=",2,"层jj=",6

1,6,1

1,"  The distance of","2c-Zn","and","2c-Zn","d==",9.89

"       Coordinates of these two atoms:"

"       Cartesian=",1.332,-.771,-3.71,"---",1.332,-.771,6.184

"       SPcoordinates=",.667,.333,-.25,"---",.667,.333,1.75

 



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