和网友互动：ReSi₂ 的原子环境

AEC（Atomic Environment Calculation），是俺自己搞的一个计算程序（正在向软件转化），可以计算晶体中每一个原子的环境，数据可用于余瑞璜的EET电子理论、程开甲的FTDC电子理论、Brown的键价理论和张思远的晶体分解。

有网友请求计算ReSi₂ 的原子环境，下面是计算机结果。

1）为EET输出的数据

全部数据下载点击此处

示例部分：

"a=",3.132,"b=",3.132,"c=",7.681,"Delta=",.01

1," The distance of","4e-Si","and","4e-Si"," d===",2.5555

"    Coordinates of these two atoms:"

"   ","4e-Si",":","Cartesian =",-1.566,-1.566,-1.2827

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

"   ","4e-Si",":","Cartesian =",0,0,-2.5578

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

"   Neighbors of","4e-Si","at",-1.566,-1.566,-1.2827,"N=",10,"Is(EET)=",5

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.132,-3.132,-2.5578

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",-3.132,-3.132,0

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-3.132,0,-2.5578

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",-3.132,0,0

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",-1.566,-1.566,-3.8405

"                  SP coordinates=",0,0,0

"         Neighbor atom：","4e-Si"

"                  Cartesian=",-1.566,-1.566,1.2827

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,-3.132,-2.5578

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",0,-3.132,0

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,0,-2.5578

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",0,0,0

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

"   Neighbors of","4e-Si","at",0,0,-2.5578,"N=",10,"Is(EET)=",5

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",-1.566,-1.566,-3.8405

"                  SP coordinates=",0,0,0

"         Neighbor atom：","4e-Si"

"                 Cartesian=",-1.566,-1.566,-1.2827

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",-1.566,1.566,-3.8405

"                  SP coordinates=",0,1,0

"         Neighbor atom：","4e-Si"

"                 Cartesian=",-1.566,1.566,-1.2827

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

"         Neighbor atom：","4e-Si"

"                  Cartesian=",0,0,-5.1232

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

"         Neighbor atom：","2a-Re"

"                 Cartesian=",0,0,0

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",1.566,-1.566,-3.8405

"                  SP coordinates=",1,0,0

"         Neighbor atom：","4e-Si"

"                 Cartesian=",1.566,-1.566,-1.2827

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

"         Neighbor atom：","2a-Re"

"                  Cartesian=",1.566,1.566,-3.8405

"                  SP coordinates=",1,1,0

"         Neighbor atom：","4e-Si"

"                 Cartesian=",1.566,1.566,-1.2827

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

2）为张思远晶体分解输出的数据

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示例部分：

a=",3.132,"b=",3.132,"c=",7.681,"Delta=",.01

1

"2a-Re"," is a reference atom"

"      Cartesian =  ",-1.566,-1.566,-3.8405

"      SP coordinates=",0,0,0

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

"      d of neighbors from the reference atom =",2.5578

"      The number of neighbor atoms"," N=",10,"and"

"      the number of shortest bonds formed by these atoms=",12

"      and the shortest bond length=",2.56

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",-3.132,-3.132,-5.1232

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

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",-3.132,-3.132,-2.5578

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

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",-3.132,0,-5.1232

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

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",-3.132,0,-2.5578

"      SP coordinates=  ",-.5,.5,.167

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",-1.566,-1.566,-6.3983

"      SP coordinates=  ",0,0,-.333

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",-1.566,-1.566,-1.2827

"      SP coordinates=  ",0,0,.333

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",0,-3.132,-5.1232

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

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",0,-3.132,-2.5578

"      SP coordinates=  ",.5,-.5,.167

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",0,0,-5.1232

"      SP coordinates=  ",.5,.5,-.167

"      Neighbor atom:","4e-Si"

"      Cartesian =  ",0,0,-2.5578

"      SP coordinates=  ",.5,.5,.167

3）密排面和密排方向数据

"nA=",1

"Jatomj=",1,"jj1=",1,"c/a=",2.452427

"A=-4.005515B= 4.005515C= 0D= 0","hkl=",-1,1,0

"atom 1=","4e-Si","SP=",0,0,.333,"xyz=",-1.566,-1.566,-1.2827

"atom 2=","4e-Si","SP=",-.5,-.5,.167,"xyz=",-3.132,-3.132,-2.5578

"      atom 1 -----","d1=",2.556,"------atom 2"

"    ","4e-Si","                     ","4e-Si"

"                                      /"

"                                   /"

"        d2=",2.559,"          d3=",2.558

"                               /"

"                              /"

"                            /"

"                          /"

"                atom 3 = atom jj1 "

"                      ","2a-Re"

"jj1=",1,"2a-Re"

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

"xyz=",-3.132,-3.132,0,

"等边三角形"

"角度＝∠d1^d2  or ∠d1^d3"

"d12=",2.5555,"d13=",2.559303,"d23=",2.5578

全部数据下载点击此处