|||
"Atoms Coordinates x,y,z of","Mg"
"Mg","的原子坐标"
"The lattice constants of","Mg","a=",3.209,"c=",5.211
"All data of bond length and atoms coordinates use lattice constant unit, i.e. Angstron =
0.1nm "
"Origin at (0,0,0) and Reference atom at (0,0,0)"
" d=",3.197," Z=",6
-1.6048,-.9265,-2.6054
0,1.853,-2.6054
1.6048,-.9265,-2.6054
-1.6048,-.9265,2.6054
0,1.853,2.6054
1.6048,-.9265,2.6054
" d=",3.2095," Z=",6
-3.2095,0,0
-1.6048,-2.7795,0
-1.6048,2.7795,0
1.6048,-2.7795,0
1.6048,2.7795,0
3.2095,0,0
" d=",4.5301," Z=",6
-3.2095,1.853,-2.6054
0,-3.706,-2.6054
3.2095,1.853,-2.6054
-3.2095,1.853,2.6054
0,-3.706,2.6054
3.2095,1.853,2.6054
" d=",5.2104," Z=",2
0,0,-5.2107
0,0,5.2107
" d=",5.5518," Z=",12
-4.8143,-.9265,-2.6054
-3.2095,-3.706,-2.6054
-1.6048,4.6325,-2.6054
1.6048,4.6325,-2.6054
3.2095,-3.706,-2.6054
4.8143,-.9265,-2.6054
-4.8143,-.9265,2.6054
-3.2095,-3.706,2.6054
-1.6048,4.6325,2.6054
1.6048,4.6325,2.6054
3.2095,-3.706,2.6054
4.8143,-.9265,2.6054
" d=",5.559," Z=",6
"atom No",1,"----","atom No",2
"Mg(z=0)-----Mg(z=1/2)"
0,0,0," ",0,-1.8526,2.6055,
"The bond length =",3.197
"No",2,"of",136,"bonds"
"atom No",1,"----","atom No",3
"Mg(z=0)-----Mg(z=1/2)"
0,0,0," ",1.6045,.9264,2.6055,
"The bond length =",3.197
"No",3,"of",136,"bonds"
"atom No",1,"----","atom No",4
"Mg(z=0)-----Mg(z=1/2)"
0,0,0," ",-1.6045,.9264,2.6055,
"The bond length =",3.197
"No",4,"of",136,"bonds"
"atom No",2,"----","atom No",5
"Mg(z=1/2)-----Mg(z=0)"
0,-1.8526,2.6055," ",1.6045,-2.779,0,
"The bond length =",3.197
"No",5,"of",136,"bonds"
"atom No",2,"----","atom No",7
"Mg(z=1/2)-----Mg(z=0)"
0,-1.8526,2.6055," ",-1.6045,-2.779,0,
"The bond length =",3.197
"No",6,"of",136,"bonds"
"atom No",2,"----","atom No",11
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",0,0,5.211,
"The bond length =",3.197
"No",7,"of",136,"bonds"
"atom No",2,"----","atom No",13
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",1.6045,-2.779,5.211,
"The bond length =",3.197
"No",8,"of",136,"bonds"
"atom No",2,"----","atom No",15
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",-1.6045,-2.779,5.211,
"The bond length =",3.197
"No",9,"of",136,"bonds"
"atom No",3,"----","atom No",6
"Mg(z=1/2)-----Mg(z=0)"
1.6045,.9264,2.6055," ",1.6045,2.779,0,
"The bond length =",3.197
"No",10,"of",136,"bonds"
"atom No",3,"----","atom No",10
"Mg(z=1/2)-----Mg(z=0)"
1.6045,.9264,2.6055," ",3.209,0,0,
"The bond length =",3.197
"No",11,"of",136,"bonds"
"atom No",3,"----","atom No",11
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",0,0,5.211,
"The bond length =",3.197
"No",12,"of",136,"bonds"
"atom No",3,"----","atom No",14
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",1.6045,2.779,5.211,
"The bond length =",3.197
"No",13,"of",136,"bonds"
"atom No",3,"----","atom No",17
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",3.209,0,5.211,
"The bond length =",3.197
"No",14,"of",136,"bonds"
"atom No",4,"----","atom No",8
"Mg(z=1/2)-----Mg(z=0)"
-1.6045,.9264,2.6055," ",-1.6045,2.779,0,
"The bond length =",3.197
"No",15,"of",136,"bonds"
"atom No",4,"----","atom No",9
"Mg(z=1/2)-----Mg(z=0)"
-1.6045,.9264,2.6055," ",-3.209,0,0,
"The bond length =",3.197
"No",16,"of",136,"bonds"
"atom No",4,"----","atom No",11
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",0,0,5.211,
"The bond length =",3.197
"No",17,"of",136,"bonds"
"atom No",4,"----","atom No",12
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",-1.6045,2.779,5.211,
"The bond length =",3.197
"No",18,"of",136,"bonds"
"atom No",4,"----","atom No",16
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",-3.209,0,5.211,
"The bond length =",3.197
"No",19,"of",136,"bonds"
"atom No",2,"----","atom No",3
"Mg(z=1/2)-----Mg(z=1/2)"
0,-1.8526,2.6055," ",1.6045,.9264,2.6055,
"The bond length =",3.209
"No",20,"of",136,"bonds"
"atom No",2,"----","atom No",4
"Mg(z=1/2)-----Mg(z=1/2)"
0,-1.8526,2.6055," ",-1.6045,.9264,2.6055,
"The bond length =",3.209
"No",21,"of",136,"bonds"
"atom No",1,"----","atom No",5
"Mg(z=0)-----Mg(z=0)"
0,0,0," ",1.6045,-2.779,0,
"The bond length =",3.209
"No",22,"of",136,"bonds"
"atom No",1,"----","atom No",6
"Mg(z=0)-----Mg(z=0)"
0,0,0," ",1.6045,2.779,0,
"The bond length =",3.209
"No",23,"of",136,"bonds"
"atom No",1,"----","atom No",7
"Mg(z=0)-----Mg(z=0)"
0,0,0," ",-1.6045,-2.779,0,
"The bond length =",3.209
"No",24,"of",136,"bonds"
"atom No",1,"----","atom No",8
"Mg(z=0)-----Mg(z=0)"
0,0,0," ",-1.6045,2.779,0,
"The bond length =",3.209
"No",25,"of",136,"bonds"
"atom No",1,"----","atom No",9
"Mg(z=0)-----Mg(z=0)"
0,0,0," ",-3.209,0,0,
"The bond length =",3.209
"No",26,"of",136,"bonds"
"atom No",3,"----","atom No",4
"Mg(z=1/2)-----Mg(z=1/2)"
1.6045,.9264,2.6055," ",-1.6045,.9264,2.6055,
"The bond length =",3.209
"No",27,"of",136,"bonds"
"atom No",1,"----","atom No",10
"Mg(z=0)-----Mg(z=0)"
0,0,0," ",3.209,0,0,
"The bond length =",3.209
"No",28,"of",136,"bonds"
"atom No",5,"----","atom No",7
"Mg(z=0)-----Mg(z=0)"
1.6045,-2.779,0," ",-1.6045,-2.779,0,
"The bond length =",3.209
"No",29,"of",136,"bonds"
"atom No",5,"----","atom No",10
"Mg(z=0)-----Mg(z=0)"
1.6045,-2.779,0," ",3.209,0,0,
"The bond length =",3.209
"No",30,"of",136,"bonds"
"atom No",6,"----","atom No",8
"Mg(z=0)-----Mg(z=0)"
1.6045,2.779,0," ",-1.6045,2.779,0,
"The bond length =",3.209
"No",31,"of",136,"bonds"
"atom No",6,"----","atom No",10
"Mg(z=0)-----Mg(z=0)"
1.6045,2.779,0," ",3.209,0,0,
"The bond length =",3.209
"No",32,"of",136,"bonds"
"atom No",7,"----","atom No",9
"Mg(z=0)-----Mg(z=0)"
-1.6045,-2.779,0," ",-3.209,0,0,
"The bond length =",3.209
"No",33,"of",136,"bonds"
"atom No",8,"----","atom No",9
"Mg(z=0)-----Mg(z=0)"
-1.6045,2.779,0," ",-3.209,0,0,
"The bond length =",3.209
"No",34,"of",136,"bonds"
"atom No",11,"----","atom No",12
"Mg(z=1)-----Mg(z=1)"
0,0,5.211," ",-1.6045,2.779,5.211,
"The bond length =",3.209
"No",35,"of",136,"bonds"
"atom No",11,"----","atom No",13
"Mg(z=1)-----Mg(z=1)"
0,0,5.211," ",1.6045,-2.779,5.211,
"The bond length =",3.209
"No",36,"of",136,"bonds"
"atom No",11,"----","atom No",14
"Mg(z=1)-----Mg(z=1)"
0,0,5.211," ",1.6045,2.779,5.211,
"The bond length =",3.209
"No",37,"of",136,"bonds"
"atom No",11,"----","atom No",15
"Mg(z=1)-----Mg(z=1)"
0,0,5.211," ",-1.6045,-2.779,5.211,
"The bond length =",3.209
"No",38,"of",136,"bonds"
"atom No",11,"----","atom No",16
"Mg(z=1)-----Mg(z=1)"
0,0,5.211," ",-3.209,0,5.211,
"The bond length =",3.209
"No",39,"of",136,"bonds"
"atom No",11,"----","atom No",17
"Mg(z=1)-----Mg(z=1)"
0,0,5.211," ",3.209,0,5.211,
"The bond length =",3.209
"No",40,"of",136,"bonds"
"atom No",12,"----","atom No",14
"Mg(z=1)-----Mg(z=1)"
-1.6045,2.779,5.211," ",1.6045,2.779,5.211,
"The bond length =",3.209
"No",41,"of",136,"bonds"
"atom No",12,"----","atom No",16
"Mg(z=1)-----Mg(z=1)"
-1.6045,2.779,5.211," ",-3.209,0,5.211,
"The bond length =",3.209
"No",42,"of",136,"bonds"
"atom No",13,"----","atom No",15
"Mg(z=1)-----Mg(z=1)"
1.6045,-2.779,5.211," ",-1.6045,-2.779,5.211,
"The bond length =",3.209
"No",43,"of",136,"bonds"
"atom No",13,"----","atom No",17
"Mg(z=1)-----Mg(z=1)"
1.6045,-2.779,5.211," ",3.209,0,5.211,
"The bond length =",3.209
"No",44,"of",136,"bonds"
"atom No",14,"----","atom No",17
"Mg(z=1)-----Mg(z=1)"
1.6045,2.779,5.211," ",3.209,0,5.211,
"The bond length =",3.209
"No",45,"of",136,"bonds"
"atom No",15,"----","atom No",16
"Mg(z=1)-----Mg(z=1)"
-1.6045,-2.779,5.211," ",-3.209,0,5.211,
"The bond length =",3.209
"No",46,"of",136,"bonds"
"atom No",3,"----","atom No",8
"Mg(z=1/2)-----Mg(z=0)"
1.6045,.9264,2.6055," ",-1.6045,2.779,0,
"The bond length =",4.53
"No",47,"of",136,"bonds"
"atom No",2,"----","atom No",16
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",-3.209,0,5.211,
"The bond length =",4.53
"No",48,"of",136,"bonds"
"atom No",2,"----","atom No",17
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",3.209,0,5.211,
"The bond length =",4.53
"No",49,"of",136,"bonds"
"atom No",4,"----","atom No",14
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",1.6045,2.779,5.211,
"The bond length =",4.53
"No",50,"of",136,"bonds"
"atom No",4,"----","atom No",15
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",-1.6045,-2.779,5.211,
"The bond length =",4.53
"No",51,"of",136,"bonds"
"atom No",3,"----","atom No",12
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",-1.6045,2.779,5.211,
"The bond length =",4.53
"No",52,"of",136,"bonds"
"atom No",3,"----","atom No",13
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",1.6045,-2.779,5.211,
"The bond length =",4.53
"No",53,"of",136,"bonds"
"atom No",2,"----","atom No",10
"Mg(z=1/2)-----Mg(z=0)"
0,-1.8526,2.6055," ",3.209,0,0,
"The bond length =",4.53
"No",54,"of",136,"bonds"
"atom No",3,"----","atom No",5
"Mg(z=1/2)-----Mg(z=0)"
1.6045,.9264,2.6055," ",1.6045,-2.779,0,
"The bond length =",4.53
"No",55,"of",136,"bonds"
"atom No",4,"----","atom No",6
"Mg(z=1/2)-----Mg(z=0)"
-1.6045,.9264,2.6055," ",1.6045,2.779,0,
"The bond length =",4.53
"No",56,"of",136,"bonds"
"atom No",4,"----","atom No",7
"Mg(z=1/2)-----Mg(z=0)"
-1.6045,.9264,2.6055," ",-1.6045,-2.779,0,
"The bond length =",4.53
"No",57,"of",136,"bonds"
"atom No",2,"----","atom No",9
"Mg(z=1/2)-----Mg(z=0)"
0,-1.8526,2.6055," ",-3.209,0,0,
"The bond length =",4.53
"No",58,"of",136,"bonds"
"atom No",9,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",-3.209,0,5.211,
"The bond length =",5.211
"No",59,"of",136,"bonds"
"atom No",10,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",3.209,0,5.211,
"The bond length =",5.211
"No",60,"of",136,"bonds"
"atom No",6,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",1.6045,2.779,5.211,
"The bond length =",5.211
"No",61,"of",136,"bonds"
"atom No",1,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",0,0,5.211,
"The bond length =",5.211
"No",62,"of",136,"bonds"
"atom No",7,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",-1.6045,-2.779,5.211,
"The bond length =",5.211
"No",63,"of",136,"bonds"
"atom No",5,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",1.6045,-2.779,5.211,
"The bond length =",5.211
"No",64,"of",136,"bonds"
"atom No",8,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",-1.6045,2.779,5.211,
"The bond length =",5.211
"No",65,"of",136,"bonds"
"atom No",2,"----","atom No",14
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",1.6045,2.779,5.211,
"The bond length =",5.551
"No",66,"of",136,"bonds"
"atom No",2,"----","atom No",6
"Mg(z=1/2)-----Mg(z=0)"
0,-1.8526,2.6055," ",1.6045,2.779,0,
"The bond length =",5.551
"No",67,"of",136,"bonds"
"atom No",2,"----","atom No",12
"Mg(z=1/2)-----Mg(z=1)"
0,-1.8526,2.6055," ",-1.6045,2.779,5.211,
"The bond length =",5.551
"No",68,"of",136,"bonds"
"atom No",3,"----","atom No",7
"Mg(z=1/2)-----Mg(z=0)"
1.6045,.9264,2.6055," ",-1.6045,-2.779,0,
"The bond length =",5.551
"No",69,"of",136,"bonds"
"atom No",4,"----","atom No",10
"Mg(z=1/2)-----Mg(z=0)"
-1.6045,.9264,2.6055," ",3.209,0,0,
"The bond length =",5.551
"No",70,"of",136,"bonds"
"atom No",2,"----","atom No",8
"Mg(z=1/2)-----Mg(z=0)"
0,-1.8526,2.6055," ",-1.6045,2.779,0,
"The bond length =",5.551
"No",71,"of",136,"bonds"
"atom No",3,"----","atom No",15
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",-1.6045,-2.779,5.211,
"The bond length =",5.551
"No",72,"of",136,"bonds"
"atom No",4,"----","atom No",13
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",1.6045,-2.779,5.211,
"The bond length =",5.551
"No",73,"of",136,"bonds"
"atom No",3,"----","atom No",16
"Mg(z=1/2)-----Mg(z=1)"
1.6045,.9264,2.6055," ",-3.209,0,5.211,
"The bond length =",5.551
"No",74,"of",136,"bonds"
"atom No",3,"----","atom No",9
"Mg(z=1/2)-----Mg(z=0)"
1.6045,.9264,2.6055," ",-3.209,0,0,
"The bond length =",5.551
"No",75,"of",136,"bonds"
"atom No",4,"----","atom No",5
"Mg(z=1/2)-----Mg(z=0)"
-1.6045,.9264,2.6055," ",1.6045,-2.779,0,
"The bond length =",5.551
"No",76,"of",136,"bonds"
"atom No",4,"----","atom No",17
"Mg(z=1/2)-----Mg(z=1)"
-1.6045,.9264,2.6055," ",3.209,0,5.211,
"The bond length =",5.551
"No",77,"of",136,"bonds"
"atom No",5,"----","atom No",9
"Mg(z=0)-----Mg(z=0)"
1.6045,-2.779,0," ",-3.209,0,0,
"The bond length =",5.558
"No",78,"of",136,"bonds"
"atom No",12,"----","atom No",15
"Mg(z=1)-----Mg(z=1)"
-1.6045,2.779,5.211," ",-1.6045,-2.779,5.211,
"The bond length =",5.558
"No",79,"of",136,"bonds"
"atom No",5,"----","atom No",6
"Mg(z=0)-----Mg(z=0)"
1.6045,-2.779,0," ",1.6045,2.779,0,
"The bond length =",5.558
"No",80,"of",136,"bonds"
"atom No",12,"----","atom No",17
"Mg(z=1)-----Mg(z=1)"
-1.6045,2.779,5.211," ",3.209,0,5.211,
"The bond length =",5.558
"No",81,"of",136,"bonds"
"atom No",13,"----","atom No",14
"Mg(z=1)-----Mg(z=1)"
1.6045,-2.779,5.211," ",1.6045,2.779,5.211,
"The bond length =",5.558
"No",82,"of",136,"bonds"
"atom No",8,"----","atom No",10
"Mg(z=0)-----Mg(z=0)"
-1.6045,2.779,0," ",3.209,0,0,
"The bond length =",5.558
"No",83,"of",136,"bonds"
"atom No",13,"----","atom No",16
"Mg(z=1)-----Mg(z=1)"
1.6045,-2.779,5.211," ",-3.209,0,5.211,
"The bond length =",5.558
"No",84,"of",136,"bonds"
"atom No",7,"----","atom No",8
"Mg(z=0)-----Mg(z=0)"
-1.6045,-2.779,0," ",-1.6045,2.779,0,
"The bond length =",5.558
"No",85,"of",136,"bonds"
"atom No",14,"----","atom No",16
"Mg(z=1)-----Mg(z=1)"
1.6045,2.779,5.211," ",-3.209,0,5.211,
"The bond length =",5.558
"No",86,"of",136,"bonds"
"atom No",6,"----","atom No",9
"Mg(z=0)-----Mg(z=0)"
1.6045,2.779,0," ",-3.209,0,0,
"The bond length =",5.558
"No",87,"of",136,"bonds"
"atom No",7,"----","atom No",10
"Mg(z=0)-----Mg(z=0)"
-1.6045,-2.779,0," ",3.209,0,0,
"The bond length =",5.558
"No",88,"of",136,"bonds"
"atom No",15,"----","atom No",17
"Mg(z=1)-----Mg(z=1)"
-1.6045,-2.779,5.211," ",3.209,0,5.211,
"The bond length =",5.558
"No",89,"of",136,"bonds"
"atom No",9,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",-1.6045,-2.779,5.211,
"The bond length =",6.12
"No",90,"of",136,"bonds"
"atom No",1,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",1.6045,-2.779,5.211,
"The bond length =",6.12
"No",91,"of",136,"bonds"
"atom No",10,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",0,0,5.211,
"The bond length =",6.12
"No",92,"of",136,"bonds"
"atom No",10,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",1.6045,-2.779,5.211,
"The bond length =",6.12
"No",93,"of",136,"bonds"
"atom No",10,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",1.6045,2.779,5.211,
"The bond length =",6.12
"No",94,"of",136,"bonds"
"atom No",6,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",0,0,5.211,
"The bond length =",6.12
"No",95,"of",136,"bonds"
"atom No",6,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",-1.6045,2.779,5.211,
"The bond length =",6.12
"No",96,"of",136,"bonds"
"atom No",1,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",1.6045,2.779,5.211,
"The bond length =",6.12
"No",97,"of",136,"bonds"
"atom No",6,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",3.209,0,5.211,
"The bond length =",6.12
"No",98,"of",136,"bonds"
"atom No",1,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",-1.6045,-2.779,5.211,
"The bond length =",6.12
"No",99,"of",136,"bonds"
"atom No",5,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",0,0,5.211,
"The bond length =",6.12
"No",100,"of",136,"bonds"
"atom No",1,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",-3.209,0,5.211,
"The bond length =",6.12
"No",101,"of",136,"bonds"
"atom No",7,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",0,0,5.211,
"The bond length =",6.12
"No",102,"of",136,"bonds"
"atom No",7,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",1.6045,-2.779,5.211,
"The bond length =",6.12
"No",103,"of",136,"bonds"
"atom No",5,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",-1.6045,-2.779,5.211,
"The bond length =",6.12
"No",104,"of",136,"bonds"
"atom No",7,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",-3.209,0,5.211,
"The bond length =",6.12
"No",105,"of",136,"bonds"
"atom No",5,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",3.209,0,5.211,
"The bond length =",6.12
"No",106,"of",136,"bonds"
"atom No",1,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",3.209,0,5.211,
"The bond length =",6.12
"No",107,"of",136,"bonds"
"atom No",8,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",0,0,5.211,
"The bond length =",6.12
"No",108,"of",136,"bonds"
"atom No",1,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
0,0,0," ",-1.6045,2.779,5.211,
"The bond length =",6.12
"No",109,"of",136,"bonds"
"atom No",8,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",1.6045,2.779,5.211,
"The bond length =",6.12
"No",110,"of",136,"bonds"
"atom No",8,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",-3.209,0,5.211,
"The bond length =",6.12
"No",111,"of",136,"bonds"
"atom No",9,"----","atom No",11
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",0,0,5.211,
"The bond length =",6.12
"No",112,"of",136,"bonds"
"atom No",9,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",-1.6045,2.779,5.211,
"The bond length =",6.12
"No",113,"of",136,"bonds"
"atom No",14,"----","atom No",15
"Mg(z=1)-----Mg(z=1)"
1.6045,2.779,5.211," ",-1.6045,-2.779,5.211,
"The bond length =",6.418
"No",114,"of",136,"bonds"
"atom No",9,"----","atom No",10
"Mg(z=0)-----Mg(z=0)"
-3.209,0,0," ",3.209,0,0,
"The bond length =",6.418
"No",115,"of",136,"bonds"
"atom No",5,"----","atom No",8
"Mg(z=0)-----Mg(z=0)"
1.6045,-2.779,0," ",-1.6045,2.779,0,
"The bond length =",6.418
"No",116,"of",136,"bonds"
"atom No",6,"----","atom No",7
"Mg(z=0)-----Mg(z=0)"
1.6045,2.779,0," ",-1.6045,-2.779,0,
"The bond length =",6.418
"No",117,"of",136,"bonds"
"atom No",12,"----","atom No",13
"Mg(z=1)-----Mg(z=1)"
-1.6045,2.779,5.211," ",1.6045,-2.779,5.211,
"The bond length =",6.418
"No",118,"of",136,"bonds"
"atom No",16,"----","atom No",17
"Mg(z=1)-----Mg(z=1)"
-3.209,0,5.211," ",3.209,0,5.211,
"The bond length =",6.418
"No",119,"of",136,"bonds"
"atom No",8,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",3.209,0,5.211,
"The bond length =",7.619
"No",120,"of",136,"bonds"
"atom No",10,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",-1.6045,-2.779,5.211,
"The bond length =",7.619
"No",121,"of",136,"bonds"
"atom No",5,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",1.6045,2.779,5.211,
"The bond length =",7.619
"No",122,"of",136,"bonds"
"atom No",7,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",-1.6045,2.779,5.211,
"The bond length =",7.619
"No",123,"of",136,"bonds"
"atom No",6,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",1.6045,-2.779,5.211,
"The bond length =",7.619
"No",124,"of",136,"bonds"
"atom No",9,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",1.6045,-2.779,5.211,
"The bond length =",7.619
"No",125,"of",136,"bonds"
"atom No",9,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",1.6045,2.779,5.211,
"The bond length =",7.619
"No",126,"of",136,"bonds"
"atom No",5,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",-3.209,0,5.211,
"The bond length =",7.619
"No",127,"of",136,"bonds"
"atom No",6,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",-3.209,0,5.211,
"The bond length =",7.619
"No",128,"of",136,"bonds"
"atom No",8,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",-1.6045,-2.779,5.211,
"The bond length =",7.619
"No",129,"of",136,"bonds"
"atom No",10,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",-1.6045,2.779,5.211,
"The bond length =",7.619
"No",130,"of",136,"bonds"
"atom No",7,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",3.209,0,5.211,
"The bond length =",7.619
"No",131,"of",136,"bonds"
"atom No",9,"----","atom No",17
"Mg(z=0)-----Mg(z=1)"
-3.209,0,0," ",3.209,0,5.211,
"The bond length =",8.267
"No",132,"of",136,"bonds"
"atom No",10,"----","atom No",16
"Mg(z=0)-----Mg(z=1)"
3.209,0,0," ",-3.209,0,5.211,
"The bond length =",8.267
"No",133,"of",136,"bonds"
"atom No",8,"----","atom No",13
"Mg(z=0)-----Mg(z=1)"
-1.6045,2.779,0," ",1.6045,-2.779,5.211,
"The bond length =",8.267
"No",134,"of",136,"bonds"
"atom No",6,"----","atom No",15
"Mg(z=0)-----Mg(z=1)"
1.6045,2.779,0," ",-1.6045,-2.779,5.211,
"The bond length =",8.267
"No",135,"of",136,"bonds"
"atom No",7,"----","atom No",14
"Mg(z=0)-----Mg(z=1)"
-1.6045,-2.779,0," ",1.6045,2.779,5.211,
"The bond length =",8.267
"No",136,"of",136,"bonds"
"atom No",5,"----","atom No",12
"Mg(z=0)-----Mg(z=1)"
1.6045,-2.779,0," ",-1.6045,2.779,5.211,
"The bond length =",8.267
"The coordination number (CN) of every atom in the unit cell"
"bond No",1," the bond length =",3.197
"atom No",1
-3.209,0,0," "," CN =",1
"atom No",2
-3.209,0,5.211," "," CN =",1
"atom No",3
-1.6045,-2.779,0," "," CN =",1
"atom No",4
-1.6045,-2.779,5.211," "," CN =",1
"atom No",5
-1.6045,.9264,2.6055," "," CN =",6
"atom No",6
-1.6045,2.779,0," "," CN =",1
"atom No",7
-1.6045,2.779,5.211," "," CN =",1
"atom No",8
0,-1.8526,2.6055," "," CN =",6
"atom No",9
0,0,0," "," CN =",3
"atom No",10
0,0,5.211," "," CN =",3
"atom No",11
1.6045,-2.779,0," "," CN =",1
"atom No",12
1.6045,-2.779,5.211," "," CN =",1
"atom No",13
1.6045,.9264,2.6055," "," CN =",6
"atom No",14
1.6045,2.779,0," "," CN =",1
"atom No",15
1.6045,2.779,5.211," "," CN =",1
"atom No",16
3.209,0,0," "," CN =",1
"atom No",17
3.209,0,5.211," "," CN =",1
"bond No",2," the bond length =",3.209
"atom No",1
-3.209,0,0," "," CN =",3
"atom No",2
-3.209,0,5.211," "," CN =",3
"atom No",3
-1.6045,-2.779,0," "," CN =",3
"atom No",4
-1.6045,-2.779,5.211," "," CN =",3
"atom No",5
-1.6045,.9264,2.6055," "," CN =",2
"atom No",6
-1.6045,2.779,0," "," CN =",3
"atom No",7
-1.6045,2.779,5.211," "," CN =",3
"atom No",8
0,-1.8526,2.6055," "," CN =",2
"atom No",9
0,0,0," "," CN =",6
"atom No",10
0,0,5.211," "," CN =",6
"atom No",11
1.6045,-2.779,0," "," CN =",3
"atom No",12
1.6045,-2.779,5.211," "," CN =",3
"atom No",13
1.6045,.9264,2.6055," "," CN =",2
"atom No",14
1.6045,2.779,0," "," CN =",3
"atom No",15
1.6045,2.779,5.211," "," CN =",3
"atom No",16
3.209,0,0," "," CN =",3
"atom No",17
3.209,0,5.211," "," CN =",3
"bond No",3," the bond length =",4.53
"atom No",1
-3.209,0,0," "," CN =",1
"atom No",2
-3.209,0,5.211," "," CN =",1
"atom No",3
-1.6045,-2.779,0," "," CN =",1
"atom No",4
-1.6045,-2.779,5.211," "," CN =",1
"atom No",5
-1.6045,.9264,2.6055," "," CN =",4
"atom No",6
-1.6045,2.779,0," "," CN =",1
"atom No",7
-1.6045,2.779,5.211," "," CN =",1
"atom No",8
0,-1.8526,2.6055," "," CN =",4
"atom No",9
1.6045,-2.779,0," "," CN =",1
"atom No",10
1.6045,-2.779,5.211," "," CN =",1
"atom No",11
1.6045,.9264,2.6055," "," CN =",4
"atom No",12
1.6045,2.779,0," "," CN =",1
"atom No",13
1.6045,2.779,5.211," "," CN =",1
"atom No",14
3.209,0,0," "," CN =",1
"atom No",15
3.209,0,5.211," "," CN =",1
"bond No",4," the bond length =",5.211
"atom No",1
-3.209,0,0," "," CN =",1
"atom No",2
-3.209,0,5.211," "," CN =",1
"atom No",3
-1.6045,-2.779,0," "," CN =",1
"atom No",4
-1.6045,-2.779,5.211," "," CN =",1
"atom No",5
-1.6045,2.779,0," "," CN =",1
"atom No",6
-1.6045,2.779,5.211," "," CN =",1
"atom No",7
0,0,0," "," CN =",1
"atom No",8
0,0,5.211," "," CN =",1
"atom No",9
1.6045,-2.779,0," "," CN =",1
"atom No",10
1.6045,-2.779,5.211," "," CN =",1
"atom No",11
1.6045,2.779,0," "," CN =",1
"atom No",12
1.6045,2.779,5.211," "," CN =",1
"atom No",13
3.209,0,0," "," CN =",1
"atom No",14
3.209,0,5.211," "," CN =",1
"bond No",5," the bond length =",5.551
"atom No",1
-3.209,0,0," "," CN =",1
"atom No",2
-3.209,0,5.211," "," CN =",1
"atom No",3
-1.6045,-2.779,0," "," CN =",1
"atom No",4
-1.6045,-2.779,5.211," "," CN =",1
"atom No",5
-1.6045,.9264,2.6055," "," CN =",4
"atom No",6
-1.6045,2.779,0," "," CN =",1
"atom No",7
-1.6045,2.779,5.211," "," CN =",1
"atom No",8
0,-1.8526,2.6055," "," CN =",4
"atom No",9
1.6045,-2.779,0," "," CN =",1
"atom No",10
1.6045,-2.779,5.211," "," CN =",1
"atom No",11
1.6045,.9264,2.6055," "," CN =",4
"atom No",12
1.6045,2.779,0," "," CN =",1
"atom No",13
1.6045,2.779,5.211," "," CN =",1
"atom No",14
3.209,0,0," "," CN =",1
"atom No",15
3.209,0,5.211," "," CN =",1
"bond No",6," the bond length =",5.558
"atom No",1
-3.209,0,0," "," CN =",2
"atom No",2
-3.209,0,5.211," "," CN =",2
"atom No",3
-1.6045,-2.779,0," "," CN =",2
"atom No",4
-1.6045,-2.779,5.211," "," CN =",2
"atom No",5
-1.6045,2.779,0," "," CN =",2
"atom No",6
-1.6045,2.779,5.211," "," CN =",2
"atom No",7
1.6045,-2.779,0," "," CN =",2
"atom No",8
1.6045,-2.779,5.211," "," CN =",2
"atom No",9
1.6045,2.779,0," "," CN =",2
"atom No",10
1.6045,2.779,5.211," "," CN =",2
"atom No",11
3.209,0,0," "," CN =",2
"atom No",12
3.209,0,5.211," "," CN =",2
"bond No",7," the bond length =",6.12
"atom No",1
-3.209,0,0," "," CN =",3
"atom No",2
-3.209,0,5.211," "," CN =",3
"atom No",3
-1.6045,-2.779,0," "," CN =",3
"atom No",4
-1.6045,-2.779,5.211," "," CN =",3
"atom No",5
-1.6045,2.779,0," "," CN =",3
"atom No",6
-1.6045,2.779,5.211," "," CN =",3
"atom No",7
0,0,0," "," CN =",6
"atom No",8
0,0,5.211," "," CN =",6
"atom No",9
1.6045,-2.779,0," "," CN =",3
"atom No",10
1.6045,-2.779,5.211," "," CN =",3
"atom No",11
1.6045,2.779,0," "," CN =",3
"atom No",12
1.6045,2.779,5.211," "," CN =",3
"atom No",13
3.209,0,0," "," CN =",3
"atom No",14
3.209,0,5.211," "," CN =",3
"bond No",8," the bond length =",6.418
"atom No",1
-3.209,0,0," "," CN =",1
"atom No",2
-3.209,0,5.211," "," CN =",1
"atom No",3
-1.6045,-2.779,0," "," CN =",1
"atom No",4
-1.6045,-2.779,5.211," "," CN =",1
"atom No",5
-1.6045,2.779,0," "," CN =",1
"atom No",6
-1.6045,2.779,5.211," "," CN =",1
"atom No",7
1.6045,-2.779,0," "," CN =",1
"atom No",8
1.6045,-2.779,5.211," "," CN =",1
"atom No",9
1.6045,2.779,0," "," CN =",1
"atom No",10
1.6045,2.779,5.211," "," CN =",1
"atom No",11
3.209,0,0," "," CN =",1
"atom No",12
3.209,0,5.211," "," CN =",1
"bond No",9," the bond length =",7.619
"atom No",1
-3.209,0,0," "," CN =",2
"atom No",2
-3.209,0,5.211," "," CN =",2
"atom No",3
-1.6045,-2.779,0," "," CN =",2
"atom No",4
-1.6045,-2.779,5.211," "," CN =",2
"atom No",5
-1.6045,2.779,0," "," CN =",2
"atom No",6
-1.6045,2.779,5.211," "," CN =",2
"atom No",7
1.6045,-2.779,0," "," CN =",2
"atom No",8
1.6045,-2.779,5.211," "," CN =",2
"atom No",9
1.6045,2.779,0," "," CN =",2
"atom No",10
1.6045,2.779,5.211," "," CN =",2
"atom No",11
3.209,0,0," "," CN =",2
"atom No",12
3.209,0,5.211," "," CN =",2
"bond No",10," the bond length =",8.267
"atom No",1
-3.209,0,0," "," CN =",1
"atom No",2
-3.209,0,5.211," "," CN =",1
"atom No",3
-1.6045,-2.779,0," "," CN =",1
"atom No",4
-1.6045,-2.779,5.211," "," CN =",1
"atom No",5
-1.6045,2.779,0," "," CN =",1
"atom No",6
-1.6045,2.779,5.211," "," CN =",1
"atom No",7
1.6045,-2.779,0," "," CN =",1
"atom No",8
1.6045,-2.779,5.211," "," CN =",1
"atom No",9
1.6045,2.779,0," "," CN =",1
"atom No",10
1.6045,2.779,5.211," "," CN =",1
"atom No",11
3.209,0,0," "," CN =",1
"atom No",12
3.209,0,5.211," "," CN =",1
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