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
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
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
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