答网友：Co5Sm的原子环境描述(2)

这里描述的Co5Sm晶体，空间群为191号。

"a=",5.002,"b=",5.002,"c=",3.964,"Delta=",.005

1

"1a-Sm"," is a reference atom"

"      Cartesian =  ",0,0,-1.982

"      SP coordinates=",0,0,0

"",1,1

"      d of neighbors from the reference atom =",2.885

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,-1.4468,-1.982

"      SP coordinates=  ",-.333,-.667,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,-1.982

"      SP coordinates=  ",-.667,-.333,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,-2.885,-1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,2.885,-1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,-1.4468,-1.982

"      SP coordinates=  ",.667,.333,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=  ",.333,.667,0

"",1,2

"      d of neighbors from the reference atom =",3.1911

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

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-2.501,0,-3.964

"      SP coordinates=  ",-.5,-.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-2.501,0,0

"      SP coordinates=  ",-.5,-.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,-2.1659,-3.964

"      SP coordinates=  ",0,-.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,-2.1659,0

"      SP coordinates=  ",0,-.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,2.1659,-3.964

"      SP coordinates=  ",-.5,0,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,2.1659,0

"      SP coordinates=  ",-.5,0,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,-2.1659,-3.964

"      SP coordinates=  ",.5,0,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,-2.1659,0

"      SP coordinates=  ",.5,0,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,-3.964

"      SP coordinates=  ",0,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,0

"      SP coordinates=  ",0,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",2.501,0,-3.964

"      SP coordinates=  ",.5,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",2.501,0,0

"      SP coordinates=  ",.5,.5,.5

"",1,3

"      d of neighbors from the reference atom =",3.964

"      The number of neighbor atoms"," N=",2,"P=",1

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-5.946

"      SP coordinates=  ",0,0,-1

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,1.982

"      SP coordinates=  ",0,0,1

"",1,4

"      d of neighbors from the reference atom =",4.7637

"      The number of neighbor atoms"," N=",12,"P=",6

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-3.7515,-2.1659,-3.964

"      SP coordinates=  ",-.5,-1,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-3.7515,-2.1659,0

"      SP coordinates=  ",-.5,-1,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-3.7515,2.1659,-3.964

"      SP coordinates=  ",-1,-.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-3.7515,2.1659,0

"      SP coordinates=  ",-1,-.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,-4.3319,-3.964

"      SP coordinates=  ",.5,-.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,-4.3319,0

"      SP coordinates=  ",.5,-.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,-3.964

"      SP coordinates=  ",-.5,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,0

"      SP coordinates=  ",-.5,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,-2.1659,-3.964

"      SP coordinates=  ",1,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,-2.1659,0

"      SP coordinates=  ",1,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,2.1659,-3.964

"      SP coordinates=  ",.5,1,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,2.1659,0

"      SP coordinates=  ",.5,1,.5

"",1,5

"      d of neighbors from the reference atom =",4.9027

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,-1.4468,-5.946

"      SP coordinates=  ",-.333,-.667,-1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,-1.4468,1.982

"      SP coordinates=  ",-.333,-.667,1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,-5.946

"      SP coordinates=  ",-.667,-.333,-1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,1.982

"      SP coordinates=  ",-.667,-.333,1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,-2.885,-5.946

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,-2.885,1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,2.885,-5.946

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,2.885,1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,-1.4468,-5.946

"      SP coordinates=  ",.667,.333,-1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,-1.4468,1.982

"      SP coordinates=  ",.667,.333,1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-5.946

"      SP coordinates=  ",.333,.667,-1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,1.982

"      SP coordinates=  ",.333,.667,1

2

"2c-Co"," is a reference atom"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=",.333,.667,0

"",2,1

"      d of neighbors from the reference atom =",2.4514

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

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,-3.964

"      SP coordinates=  ",0,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,0

"      SP coordinates=  ",0,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",2.501,0,-3.964

"      SP coordinates=  ",.5,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",2.501,0,0

"      SP coordinates=  ",.5,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,2.1659,-3.964

"      SP coordinates=  ",.5,1,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,2.1659,0

"      SP coordinates=  ",.5,1,.5

"",2,2

"      d of neighbors from the reference atom =",2.885

"      The number of neighbor atoms"," N=",5,"P=",2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-1.982

"      SP coordinates=  ",0,0,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,2.885,-1.982

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

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,4.3319,-1.982

"      SP coordinates=  ",0,1,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",5.002,0,-1.982

"      SP coordinates=  ",1,1,0

"      Neighbor atom:","2c-Co"

"     Cartesian =  ",5.002,2.885,-1.982

"      SP coordinates=  ",.667,1.333,0

"",2,3

"      d of neighbors from the reference atom =",2.8936

"      The number of neighbor atoms"," N=",3,"P=",2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-1.982

"      SP coordinates=  ",0,0,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=  ",.333,.667,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",5.002,0,-1.982

"      SP coordinates=  ",1,1,0

"",2,4

"      d of neighbors from the reference atom =",3.964

"      The number of neighbor atoms"," N=",2,"P=",1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-9.91

"      SP coordinates=  ",.333,.667,-2

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=  ",.333,.667,0

"",2,5

"      d of neighbors from the reference atom =",4.302

"      The number of neighbor atoms"," N=",12,"P=",6

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,2.1659,-3.964

"      SP coordinates=  ",-.5,0,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,2.1659,0

"      SP coordinates=  ",-.5,0,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,-3.964

"      SP coordinates=  ",-.5,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,0

"      SP coordinates=  ",-.5,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,-2.1659,-3.964

"      SP coordinates=  ",.5,0,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,-2.1659,0

"      SP coordinates=  ",.5,0,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,-2.1659,-3.964

"      SP coordinates=  ",1,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,-2.1659,0

"      SP coordinates=  ",1,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",5.002,4.3319,-3.964

"      SP coordinates=  ",.5,1.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",5.002,4.3319,0

"      SP coordinates=  ",.5,1.5,.5

"      Neighbor atom:","3g-Co"

"     Cartesian =  ",6.2525,2.1659,-3.964

"      SP coordinates=  ",1,1.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",6.2525,2.1659,0

"      SP coordinates=  ",1,1.5,.5

"",2,6

"      d of neighbors from the reference atom =",4.9027

"      The number of neighbor atoms"," N=",10,"P=",8

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,-1.982

"      SP coordinates=  ",-.667,-.333,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,5.946

"      SP coordinates=  ",-.667,-.333,2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",-2.501,4.3319,-1.982

"      SP coordinates=  ",-1,0,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",-2.501,4.3319,5.946

"      SP coordinates=  ",-1,0,2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-1.982

"      SP coordinates=  ",0,0,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,5.946

"      SP coordinates=  ",0,0,2

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=  ",.333,.667,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,5.946

"      SP coordinates=  ",.333,.667,2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,4.3319,-1.982

"      SP coordinates=  ",0,1,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,4.3319,5.946

"      SP coordinates=  ",0,1,2

"",2,7

"      d of neighbors from the reference atom =",4.9078

"      The number of neighbor atoms"," N=",8,"P=",4

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-9.91

"      SP coordinates=  ",0,0,-2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-1.982

"      SP coordinates=  ",0,0,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,-4.3319,-9.91

"      SP coordinates=  ",1,0,-2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,-4.3319,-1.982

"      SP coordinates=  ",1,0,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-9.91

"      SP coordinates=  ",.333,.667,-2

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=  ",.333,.667,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",5.002,0,-9.91

"      SP coordinates=  ",1,1,-2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",5.002,0,-1.982

"      SP coordinates=  ",1,1,0

3

"3g-Co"," is a reference atom"

"      Cartesian =  ",1.2505,2.1659,0

"      SP coordinates=",0,.5,.5

"",3,1

"      d of neighbors from the reference atom =",2.4514

"      The number of neighbor atoms"," N=",4,"P=",2

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,2.885,-1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,2.885,1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,-1.982

"      SP coordinates=  ",.333,.667,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,1.4468,1.982

"      SP coordinates=  ",.333,.667,1

"",3,2

"      d of neighbors from the reference atom =",2.501

"      The number of neighbor atoms"," N=",4,"P=",2

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-1.2505,2.1659,0

"      SP coordinates=  ",-.5,0,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,0

"      SP coordinates=  ",-.5,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",2.501,0,0

"      SP coordinates=  ",.5,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",3.7515,2.1659,0

"      SP coordinates=  ",.5,1,.5

"",3,3

"      d of neighbors from the reference atom =",3.1911

"      The number of neighbor atoms"," N=",4,"P=",2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,-1.982

"      SP coordinates=  ",0,0,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",0,0,1.982

"      SP coordinates=  ",0,0,1

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,4.3319,-1.982

"      SP coordinates=  ",0,1,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",2.501,4.3319,1.982

"      SP coordinates=  ",0,1,1

"",3,4

"      d of neighbors from the reference atom =",3.964

"      The number of neighbor atoms"," N=",2,"P=",1

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,-3.964

"      SP coordinates=  ",0,.5,-.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,3.964

"      SP coordinates=  ",0,.5,1.5

"",3,5

"      d of neighbors from the reference atom =",4.3034

"      The number of neighbor atoms"," N=",8,"P=",4

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,-1.982

"      SP coordinates=  ",-.667,-.333,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",-2.501,1.4468,1.982

"      SP coordinates=  ",-.667,-.333,1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,5.7787,-1.982

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

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",0,5.7787,1.982

"      SP coordinates=  ",-.667,.667,1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,-1.4468,-1.982

"      SP coordinates=  ",.667,.333,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",2.501,-1.4468,1.982

"      SP coordinates=  ",.667,.333,1

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",5.002,2.885,-1.982

"      SP coordinates=  ",.667,1.333,0

"      Neighbor atom:","2c-Co"

"      Cartesian =  ",5.002,2.885,1.982

"      SP coordinates=  ",.667,1.333,1

"",3,6

"      d of neighbors from the reference atom =",4.3318

"      The number of neighbor atoms"," N=",4,"P=",2

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-6.2525,-2.1659,0

"      SP coordinates=  ",-1,-1.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-6.2525,2.1659,0

"      SP coordinates=  ",-1.5,-1,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,-2.1659,0

"      SP coordinates=  ",.5,0,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,0

"      SP coordinates=  ",0,.5,.5

"",3,7

"      d of neighbors from the reference atom =",4.687

"      The number of neighbor atoms"," N=",8,"P=",4

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-3.7515,2.1659,0

"      SP coordinates=  ",-1,-.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-3.7515,2.1659,7.928

"      SP coordinates=  ",-1,-.5,2.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-2.501,0,0

"      SP coordinates=  ",-.5,-.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",-2.501,0,7.928

"      SP coordinates=  ",-.5,-.5,2.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,0

"      SP coordinates=  ",-.5,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",0,4.3319,7.928

"      SP coordinates=  ",-.5,.5,2.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,0

"      SP coordinates=  ",0,.5,.5

"      Neighbor atom:","3g-Co"

"      Cartesian =  ",1.2505,2.1659,7.928

"      SP coordinates=  ",0,.5,2.5

"",3,8

"      d of neighbors from the reference atom =",4.7637

"      The number of neighbor atoms"," N=",4,"P=",2

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",-2.501,4.3319,-1.982

"      SP coordinates=  ",-1,0,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",-2.501,4.3319,1.982

"      SP coordinates=  ",-1,0,1

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",5.002,0,-1.982

"      SP coordinates=  ",1,1,0

"      Neighbor atom:","1a-Sm"

"      Cartesian =  ",5.002,0,1.982

"      SP coordinates=  ",1,1,1