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答网友:足球的顶点坐标

已有 8164 次阅读 2010-11-15 14:41 |个人分类:晶体学和空间群|系统分类:科研笔记| 原子坐标

答网友:足球的顶点坐标

足球和C60以及其他Fullerene结构的顶点坐标,计算方法都可以是一样的。

如果它们的对称性都是Ih点群,那么,只要用Ih120个矩阵操作其中一个顶点的坐标,就可以求得其他59个坐标。

凡是坐标,都是有个参照坐标系的问题。也就是说,原点在哪里?XYZ轴如何选取?

我把对称性最高的轴(过球心的两个五边形中心连线)给了Z轴,Y轴穿越6/6棱的中点,X轴被置于一个没有任何对称性的方向上。

Z轴穿越五边形中心,Y轴穿越6/6棱的中点,X轴穿越六边形而偏离中心

图 点群Ih对称性和笛卡儿坐标系的安放

网友要求:d56=d66=1,计算C60的顶点的坐标。结果如下:

 

1,":",.850651,0,2.327438,"    R=",2.478018
2,":",.262866,.809017,2.327438,"    R=",2.478018
3,":",.262866,-.809017,2.327438,"    R=",2.478018
4,":",-.688191,.5,2.327438,"    R=",2.478018
5,":",-.688191,-.5,2.327438,"    R=",2.478018
6,":",1.701301,0,1.801708,"    R=",2.478019
7,":",.52573,1.618035,1.801708,"    R=",2.47802
8,":",.52573,-1.618035,1.801708,"    R=",2.47802
9,":",-1.376383,.999999,1.801708,"    R=",2.478019
10,":",-1.376383,-.999999,1.801708,"    R=",2.478019
11,":",1.964166,.809017,1.275977,"    R=",2.478018
12,":",1.964166,-.809017,1.275977,"    R=",2.478018
13,":",1.376381,1.618035,1.275977,"    R=",2.478019
14,":",1.376381,-1.618035,1.275977,"    R=",2.478019
15,":",-.162461,2.118035,1.275977,"    R=",2.47802
16,":",-.162461,-2.118035,1.275977,"    R=",2.47802
17,":",-1.113517,1.809017,1.275977,"    R=",2.478019
18,":",-1.113517,-1.809017,1.275977,"    R=",2.478019
19,":",-2.064574,.5,1.275977,"    R=",2.47802
20,":",-2.064574,-.5,1.275977,"    R=",2.47802
21,":",2.389492,.5,.425326,"    R=",2.478018
22,":",2.389492,-.5,.425326,"    R=",2.478018
23,":",1.213921,2.118035,.425326,"    R=",2.478019
24,":",1.213921,-2.118035,.425326,"    R=",2.478019
25,":",.262865,2.427051,.425326,"    R=",2.478019
26,":",.262865,-2.427051,.425326,"    R=",2.478019
27,":",-1.639248,1.809017,.425326,"    R=",2.478019
28,":",-1.639248,-1.809017,.425326,"    R=",2.478019
29,":",-2.227033,.999999,.425326,"    R=",2.478019
30,":",-2.227033,-.999999,.425326,"    R=",2.478019
31,":",2.227033,.999999,-.425326,"    R=",2.478019
32,":",2.227033,-.999999,-.425326,"    R=",2.478019
33,":",1.639248,1.809017,-.425326,"    R=",2.478019
34,":",1.639248,-1.809017,-.425326,"    R=",2.478019
35,":",-.262865,2.427051,-.425326,"    R=",2.478019
36,":",-.262865,-2.427051,-.425326,"    R=",2.478019
37,":",-1.213921,2.118035,-.425326,"    R=",2.478019
38,":",-1.213921,-2.118035,-.425326,"    R=",2.478019
39,":",-2.389492,.5,-.425326,"    R=",2.478018
40,":",-2.389492,-.5,-.425326,"    R=",2.478018
41,":",2.064574,.5,-1.275977,"    R=",2.47802
42,":",2.064574,-.5,-1.275977,"    R=",2.47802
43,":",1.113517,1.809017,-1.275977,"    R=",2.478019
44,":",1.113517,-1.809017,-1.275977,"    R=",2.478019
45,":",.162461,2.118035,-1.275977,"    R=",2.47802
46,":",.162461,-2.118035,-1.275977,"    R=",2.47802
47,":",-1.376381,1.618035,-1.275977,"    R=",2.478019
48,":",-1.376381,-1.618035,-1.275977,"    R=",2.478019
49,":",-1.964166,.809017,-1.275977,"    R=",2.478018
50,":",-1.964166,-.809017,-1.275977,"    R=",2.478018
51,":",1.376383,.999999,-1.801708,"    R=",2.478019
52,":",1.376383,-.999999,-1.801708,"    R=",2.478019
53,":",-.52573,1.618035,-1.801708,"    R=",2.47802
54,":",-.52573,-1.618035,-1.801708,"    R=",2.47802
55,":",-1.701301,0,-1.801708,"    R=",2.478019
56,":",.688191,.5,-2.327438,"    R=",2.478018
57,":",.688191,-.5,-2.327438,"    R=",2.478018
58,":",-.262866,.809017,-2.327438,"    R=",2.478018
59,":",-.262866,-.809017,-2.327438,"    R=",2.478018
60,":",-.850651,0,-2.327438,"    R=",2.478018

 

1,"d2=",.9999999

"ATOM1=",.850651,0,2.327438

"ATOM2=",.262866,.809017,2.327438

 

2,"d2=",.9999999

"ATOM1=",.850651,0,2.327438

"ATOM2=",.262866,-.809017,2.327438

 

3,"d2=",.9999987

"ATOM1=",.850651,0,2.327438

"ATOM2=",1.701301,0,1.801708

 

4,"d2=",1

"ATOM1=",.262866,.809017,2.327438

"ATOM2=",-.688191,.5,2.327438

 

5,"d2=",.9999999

"ATOM1=",.262866,.809017,2.327438

"ATOM2=",.52573,1.618035,1.801708

 

6,"d2=",1

"ATOM1=",.262866,-.809017,2.327438

"ATOM2=",-.688191,-.5,2.327438

 

7,"d2=",.9999999

"ATOM1=",.262866,-.809017,2.327438

"ATOM2=",.52573,-1.618035,1.801708

 

8,"d2=",1

"ATOM1=",-.688191,.5,2.327438

"ATOM2=",-.688191,-.5,2.327438

 

9,"d2=",.9999996

"ATOM1=",-.688191,.5,2.327438

"ATOM2=",-1.376383,.999999,1.801708

 

10,"d2=",.9999996

"ATOM1=",-.688191,-.5,2.327438

"ATOM2=",-1.376383,-.999999,1.801708

 

11,"d2=",.9999998

"ATOM1=",1.701301,0,1.801708

"ATOM2=",1.964166,.809017,1.275977

 

12,"d2=",.9999998

"ATOM1=",1.701301,0,1.801708

"ATOM2=",1.964166,-.809017,1.275977

 

13,"d2=",1

"ATOM1=",.52573,1.618035,1.801708

"ATOM2=",1.376381,1.618035,1.275977

 

14,"d2=",1

"ATOM1=",.52573,1.618035,1.801708

"ATOM2=",-.162461,2.118035,1.275977

 

15,"d2=",1

"ATOM1=",.52573,-1.618035,1.801708

"ATOM2=",1.376381,-1.618035,1.275977

 

16,"d2=",1

"ATOM1=",.52573,-1.618035,1.801708

"ATOM2=",-.162461,-2.118035,1.275977

 

17,"d2=",1.000001

"ATOM1=",-1.376383,.999999,1.801708

"ATOM2=",-1.113517,1.809017,1.275977

 

18,"d2=",.9999995

"ATOM1=",-1.376383,.999999,1.801708

"ATOM2=",-2.064574,.5,1.275977

 

19,"d2=",1.000001

"ATOM1=",-1.376383,-.999999,1.801708

"ATOM2=",-1.113517,-1.809017,1.275977

 

20,"d2=",.9999995

"ATOM1=",-1.376383,-.999999,1.801708

"ATOM2=",-2.064574,-.5,1.275977

 

21,"d2=",1.000001

"ATOM1=",1.964166,.809017,1.275977

"ATOM2=",1.376381,1.618035,1.275977

 

22,"d2=",1

"ATOM1=",1.964166,.809017,1.275977

"ATOM2=",2.389492,.5,.425326

 

23,"d2=",1.000001

"ATOM1=",1.964166,-.809017,1.275977

"ATOM2=",1.376381,-1.618035,1.275977

 

24,"d2=",1

"ATOM1=",1.964166,-.809017,1.275977

"ATOM2=",2.389492,-.5,.425326

 

25,"d2=",1

"ATOM1=",1.376381,1.618035,1.275977

"ATOM2=",1.213921,2.118035,.425326

 

26,"d2=",1

"ATOM1=",1.376381,-1.618035,1.275977

"ATOM2=",1.213921,-2.118035,.425326

 

27,"d2=",.9999999

"ATOM1=",-.162461,2.118035,1.275977

"ATOM2=",-1.113517,1.809017,1.275977

 

28,"d2=",1

"ATOM1=",-.162461,2.118035,1.275977

"ATOM2=",.262865,2.427051,.425326

 

29,"d2=",.9999999

"ATOM1=",-.162461,-2.118035,1.275977

"ATOM2=",-1.113517,-1.809017,1.275977

 

30,"d2=",1

"ATOM1=",-.162461,-2.118035,1.275977

"ATOM2=",.262865,-2.427051,.425326

 

31,"d2=",1

"ATOM1=",-1.113517,1.809017,1.275977

"ATOM2=",-1.639248,1.809017,.425326

 

32,"d2=",1

"ATOM1=",-1.113517,-1.809017,1.275977

"ATOM2=",-1.639248,-1.809017,.425326

 

33,"d2=",1

"ATOM1=",-2.064574,.5,1.275977

"ATOM2=",-2.064574,-.5,1.275977

 

34,"d2=",.9999995

"ATOM1=",-2.064574,.5,1.275977

"ATOM2=",-2.227033,.999999,.425326

 

35,"d2=",.9999995

"ATOM1=",-2.064574,-.5,1.275977

"ATOM2=",-2.227033,-.999999,.425326

 

36,"d2=",1

"ATOM1=",2.389492,.5,.425326

"ATOM2=",2.389492,-.5,.425326

 

37,"d2=",1

"ATOM1=",2.389492,.5,.425326

"ATOM2=",2.227033,.999999,-.425326

 

38,"d2=",1

"ATOM1=",2.389492,-.5,.425326

"ATOM2=",2.227033,-.999999,-.425326

 

39,"d2=",.9999992

"ATOM1=",1.213921,2.118035,.425326

"ATOM2=",.262865,2.427051,.425326

 

40,"d2=",1.000002

"ATOM1=",1.213921,2.118035,.425326

"ATOM2=",1.639248,1.809017,-.425326

 

41,"d2=",.9999992

"ATOM1=",1.213921,-2.118035,.425326

"ATOM2=",.262865,-2.427051,.425326

 

42,"d2=",1.000002

"ATOM1=",1.213921,-2.118035,.425326

"ATOM2=",1.639248,-1.809017,-.425326

 

43,"d2=",1

"ATOM1=",.262865,2.427051,.425326

"ATOM2=",-.262865,2.427051,-.425326

 

44,"d2=",1

"ATOM1=",.262865,-2.427051,.425326

"ATOM2=",-.262865,-2.427051,-.425326

 

45,"d2=",1.000001

"ATOM1=",-1.639248,1.809017,.425326

"ATOM2=",-2.227033,.999999,.425326

 

46,"d2=",1.000002

"ATOM1=",-1.639248,1.809017,.425326

"ATOM2=",-1.213921,2.118035,-.425326

 

47,"d2=",1.000001

"ATOM1=",-1.639248,-1.809017,.425326

"ATOM2=",-2.227033,-.999999,.425326

 

48,"d2=",1.000002

"ATOM1=",-1.639248,-1.809017,.425326

"ATOM2=",-1.213921,-2.118035,-.425326

 

49,"d2=",1

"ATOM1=",-2.227033,.999999,.425326

"ATOM2=",-2.389492,.5,-.425326

 

50,"d2=",1

"ATOM1=",-2.227033,-.999999,.425326

"ATOM2=",-2.389492,-.5,-.425326

 

51,"d2=",1.000001

"ATOM1=",2.227033,.999999,-.425326

"ATOM2=",1.639248,1.809017,-.425326

 

52,"d2=",.9999995

"ATOM1=",2.227033,.999999,-.425326

"ATOM2=",2.064574,.5,-1.275977

 

53,"d2=",1.000001

"ATOM1=",2.227033,-.999999,-.425326

"ATOM2=",1.639248,-1.809017,-.425326

 

54,"d2=",.9999995

"ATOM1=",2.227033,-.999999,-.425326

"ATOM2=",2.064574,-.5,-1.275977

 

55,"d2=",1

"ATOM1=",1.639248,1.809017,-.425326

"ATOM2=",1.113517,1.809017,-1.275977

 

56,"d2=",1

"ATOM1=",1.639248,-1.809017,-.425326

"ATOM2=",1.113517,-1.809017,-1.275977

 

57,"d2=",.9999992

"ATOM1=",-.262865,2.427051,-.425326

"ATOM2=",-1.213921,2.118035,-.425326

 

58,"d2=",1

"ATOM1=",-.262865,2.427051,-.425326

"ATOM2=",.162461,2.118035,-1.275977

 

59,"d2=",.9999992

"ATOM1=",-.262865,-2.427051,-.425326

"ATOM2=",-1.213921,-2.118035,-.425326

 

60,"d2=",1

"ATOM1=",-.262865,-2.427051,-.425326

"ATOM2=",.162461,-2.118035,-1.275977

 

61,"d2=",1

"ATOM1=",-1.213921,2.118035,-.425326

"ATOM2=",-1.376381,1.618035,-1.275977

 

62,"d2=",1

"ATOM1=",-1.213921,-2.118035,-.425326

"ATOM2=",-1.376381,-1.618035,-1.275977

 

63,"d2=",1

"ATOM1=",-2.389492,.5,-.425326

"ATOM2=",-2.389492,-.5,-.425326

 

64,"d2=",1

"ATOM1=",-2.389492,.5,-.425326

"ATOM2=",-1.964166,.809017,-1.275977

 

65,"d2=",1

"ATOM1=",-2.389492,-.5,-.425326

"ATOM2=",-1.964166,-.809017,-1.275977

 

66,"d2=",1

"ATOM1=",2.064574,.5,-1.275977

"ATOM2=",2.064574,-.5,-1.275977

 

67,"d2=",.9999995

"ATOM1=",2.064574,.5,-1.275977

"ATOM2=",1.376383,.999999,-1.801708

 

68,"d2=",.9999995

"ATOM1=",2.064574,-.5,-1.275977

"ATOM2=",1.376383,-.999999,-1.801708

 

69,"d2=",.9999999

"ATOM1=",1.113517,1.809017,-1.275977

"ATOM2=",.162461,2.118035,-1.275977

 

70,"d2=",1.000001

"ATOM1=",1.113517,1.809017,-1.275977

"ATOM2=",1.376383,.999999,-1.801708

 

71,"d2=",.9999999

"ATOM1=",1.113517,-1.809017,-1.275977

"ATOM2=",.162461,-2.118035,-1.275977

 

72,"d2=",1.000001

"ATOM1=",1.113517,-1.809017,-1.275977

"ATOM2=",1.376383,-.999999,-1.801708

 

73,"d2=",1

"ATOM1=",.162461,2.118035,-1.275977

"ATOM2=",-.52573,1.618035,-1.801708

 

74,"d2=",1

"ATOM1=",.162461,-2.118035,-1.275977

"ATOM2=",-.52573,-1.618035,-1.801708

 

75,"d2=",1.000001

"ATOM1=",-1.376381,1.618035,-1.275977

"ATOM2=",-1.964166,.809017,-1.275977

 

76,"d2=",1

"ATOM1=",-1.376381,1.618035,-1.275977

"ATOM2=",-.52573,1.618035,-1.801708

 

77,"d2=",1.000001

"ATOM1=",-1.376381,-1.618035,-1.275977

"ATOM2=",-1.964166,-.809017,-1.275977

 

78,"d2=",1

"ATOM1=",-1.376381,-1.618035,-1.275977

"ATOM2=",-.52573,-1.618035,-1.801708

 

79,"d2=",.9999998

"ATOM1=",-1.964166,.809017,-1.275977

"ATOM2=",-1.701301,0,-1.801708

 

80,"d2=",.9999998

"ATOM1=",-1.964166,-.809017,-1.275977

"ATOM2=",-1.701301,0,-1.801708

 

81,"d2=",.9999996

"ATOM1=",1.376383,.999999,-1.801708

"ATOM2=",.688191,.5,-2.327438

 

82,"d2=",.9999996

"ATOM1=",1.376383,-.999999,-1.801708

"ATOM2=",.688191,-.5,-2.327438

 

83,"d2=",.9999999

"ATOM1=",-.52573,1.618035,-1.801708

"ATOM2=",-.262866,.809017,-2.327438

 

84,"d2=",.9999999

"ATOM1=",-.52573,-1.618035,-1.801708

"ATOM2=",-.262866,-.809017,-2.327438

 

85,"d2=",.9999987

"ATOM1=",-1.701301,0,-1.801708

"ATOM2=",-.850651,0,-2.327438

 

86,"d2=",1

"ATOM1=",.688191,.5,-2.327438

"ATOM2=",.688191,-.5,-2.327438

 

87,"d2=",1

"ATOM1=",.688191,.5,-2.327438

"ATOM2=",-.262866,.809017,-2.327438

 

88,"d2=",1

"ATOM1=",.688191,-.5,-2.327438

"ATOM2=",-.262866,-.809017,-2.327438

 

89,"d2=",.9999999

"ATOM1=",-.262866,.809017,-2.327438

"ATOM2=",-.850651,0,-2.327438

 

90,"d2=",.9999999

"ATOM1=",-.262866,-.809017,-2.327438

"ATOM2=",-.850651,0,-2.327438

 

 



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