金刚石的原子坐标（X，Y，Z）

金刚石是惹人喜爱的晶体。

同样的C原子，可以排列成金刚石，也可以排列成石墨，还可以排列成其物质。原子坐标的不同，决定了功能和身价的不同，请看金刚石的原子是如何排列的。

注意，晶胞内的原子的配位数为“虚拟配位数”。

其他C原子和原点（0，0，0）的C原子比：

"8a","原子","配位数=",1

"和参考原子的键距＝",0

0,0,0,

"8a","原子","配位数=",8

"和参考原子的键距＝",.433012701892219

-.25,-.25,-.25,

-.25,-.25,.25,

-.25,.25,-.25,

-.25,.25,.25,

.25,-.25,-.25,

.25,-.25,.25,

.25,.25,-.25,

.25,.25,.25,

"8a","原子","配位数=",12

"和参考原子的键距＝",.707106781186548

-.5,-.5,0,

-.5,0,-.5,

-.5,0,.5,

-.5,.5,0,

0,-.5,-.5,

0,-.5,.5,

0,.5,-.5,

0,.5,.5,

.5,-.5,0,

.5,0,-.5,

.5,0,.5,

.5,.5,0,

"8a","原子","配位数=",6

"和参考原子的键距＝",1

-1,0,0,

0,-1,0,

0,0,-1,

0,0,1,

0,1,0,

1,0,0,

"8a","原子","配位数=",24

"和参考原子的键距＝",1.08972473588517

-.75,-.75,-.25,

-.75,-.75,.25,

-.75,-.25,-.75,

-.75,-.25,.75,

-.75,.25,-.75,

-.75,.25,.75,

-.75,.75,-.25,

-.75,.75,.25,

-.25,-.75,-.75,

-.25,-.75,.75,

-.25,.75,-.75,

-.25,.75,.75,

.25,-.75,-.75,

.25,-.75,.75,

.25,.75,-.75,

.25,.75,.75,

.75,-.75,-.25,

.75,-.75,.25,

.75,-.25,-.75,

.75,-.25,.75,

.75,.25,-.75,

.75,.25,.75,

.75,.75,-.25,

.75,.75,.25,

"8a","原子","配位数=",24

"和参考原子的键距＝",1.22474487139159

-1,-.5,-.5,

-1,-.5,.5,

-1,.5,-.5,

-1,.5,.5,

-.5,-1,-.5,

-.5,-1,.5,

-.5,-.5,-1,

-.5,-.5,1,

-.5,.5,-1,

-.5,.5,1,

-.5,1,-.5,

-.5,1,.5,

.5,-1,-.5,

.5,-1,.5,

.5,-.5,-1,

.5,-.5,1,

.5,.5,-1,

.5,.5,1,

.5,1,-.5,

.5,1,.5,

1,-.5,-.5,

1,-.5,.5,

1,.5,-.5,

1,.5,.5,

"8a","原子","配位数=",12

"和参考原子的键距＝",1.4142135623731

-1,-1,0,

-1,0,-1,

-1,0,1,

-1,1,0,

0,-1,-1,

0,-1,1,

0,1,-1,

0,1,1,

1,-1,0,

1,0,-1,

1,0,1,

1,1,0,

"8a","原子","配位数=",8

"和参考原子的键距＝",1.73205080756888

-1,-1,-1,

-1,-1,1,

-1,1,-1,

-1,1,1,

1,-1,-1,

1,-1,1,

1,1,-1,

1,1,1,

"输出组成晶胞的原子坐标（x,y,z）=",18

"8a","组成晶胞的原子=",1

0,0,0,

"8a","组成晶胞的原子=",1

.25,.25,.25,

"8a","组成晶胞的原子=",3

0,.5,.5,

.5,0,.5,

.5,.5,0,

"8a","组成晶胞的原子=",3

0,0,1,

0,1,0,

1,0,0,

"8a","组成晶胞的原子=",3

.25,.75,.75,

.75,.25,.75,

.75,.75,.25,

"8a","组成晶胞的原子=",3

.5,.5,1,

.5,1,.5,

1,.5,.5,

"8a","组成晶胞的原子=",3

0,1,1,

1,0,1,

1,1,0,

"8a","组成晶胞的原子=",1

1,1,1,

"输出键距排列NNBC=",18,"NNBC2=",153

"---------------------------------------",1

1,"--",2

0,0,0,"  ",.25,.25,.25,

"d======================",.4330127

"8a-8a"

"---------------------------------------",2

2,"--",3

.25,.25,.25,"  ",0,.5,.5,

"d======================",.4330127

"8a-8a"

"---------------------------------------",3

2,"--",4

.25,.25,.25,"  ",.5,0,.5,

"d======================",.4330127

"8a-8a"

"---------------------------------------",4

2,"--",5

.25,.25,.25,"  ",.5,.5,0,

"d======================",.4330127

"8a-8a"

"---------------------------------------",5

3,"--",9

0,.5,.5,"  ",.25,.75,.75,

"d======================",.4330127

"8a-8a"

"---------------------------------------",6

4,"--",10

.5,0,.5,"  ",.75,.25,.75,

"d======================",.4330127

"8a-8a"

"---------------------------------------",7

5,"--",11

.5,.5,0,"  ",.75,.75,.25,

"d======================",.4330127

"8a-8a"

"---------------------------------------",8

9,"--",12

.25,.75,.75,"  ",.5,.5,1,

"d======================",.4330127

"8a-8a"

"---------------------------------------",9

9,"--",13

.25,.75,.75,"  ",.5,1,.5,

"d======================",.4330127

"8a-8a"

"---------------------------------------",10

9,"--",15

.25,.75,.75,"  ",0,1,1,

"d======================",.4330127

"8a-8a"

"---------------------------------------",11

10,"--",12

.75,.25,.75,"  ",.5,.5,1,

"d======================",.4330127

"8a-8a"

"---------------------------------------",12

10,"--",14

.75,.25,.75,"  ",1,.5,.5,

"d======================",.4330127

"8a-8a"

"---------------------------------------",13

10,"--",16

.75,.25,.75,"  ",1,0,1,

"d======================",.4330127

"8a-8a"

"---------------------------------------",14

11,"--",13

.75,.75,.25,"  ",.5,1,.5,

"d======================",.4330127

"8a-8a"

"---------------------------------------",15

11,"--",14

.75,.75,.25,"  ",1,.5,.5,

"d======================",.4330127

"8a-8a"

"---------------------------------------",16

11,"--",17

.75,.75,.25,"  ",1,1,0,

"d======================",.4330127

"8a-8a"

"---------------------------------------",17

3,"--",13

0,.5,.5,"  ",.5,1,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",18

3,"--",15

0,.5,.5,"  ",0,1,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",19

4,"--",5

.5,0,.5,"  ",.5,.5,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",20

4,"--",6

.5,0,.5,"  ",0,0,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",21

4,"--",8

.5,0,.5,"  ",1,0,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",22

1,"--",4

0,0,0,"  ",.5,0,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",23

4,"--",12

.5,0,.5,"  ",.5,.5,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",24

4,"--",14

.5,0,.5,"  ",1,.5,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",25

4,"--",16

.5,0,.5,"  ",1,0,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",26

5,"--",7

.5,.5,0,"  ",0,1,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",27

5,"--",8

.5,.5,0,"  ",1,0,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",28

1,"--",5

0,0,0,"  ",.5,.5,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",29

5,"--",13

.5,.5,0,"  ",.5,1,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",30

5,"--",14

.5,.5,0,"  ",1,.5,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",31

5,"--",17

.5,.5,0,"  ",1,1,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",32

6,"--",12

0,0,1,"  ",.5,.5,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",33

7,"--",13

0,1,0,"  ",.5,1,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",34

8,"--",14

1,0,0,"  ",1,.5,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",35

9,"--",10

.25,.75,.75,"  ",.75,.25,.75,

"d======================",.7071068

"8a-8a"

"---------------------------------------",36

9,"--",11

.25,.75,.75,"  ",.75,.75,.25,

"d======================",.7071068

"8a-8a"

"---------------------------------------",37

2,"--",9

.25,.25,.25,"  ",.25,.75,.75,

"d======================",.7071068

"8a-8a"

"---------------------------------------",38

2,"--",10

.25,.25,.25,"  ",.75,.25,.75,

"d======================",.7071068

"8a-8a"

"---------------------------------------",39

2,"--",11

.25,.25,.25,"  ",.75,.75,.25,

"d======================",.7071068

"8a-8a"

"---------------------------------------",40

10,"--",11

.75,.25,.75,"  ",.75,.75,.25,

"d======================",.7071068

"8a-8a"

"---------------------------------------",41

3,"--",4

0,.5,.5,"  ",.5,0,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",42

3,"--",5

0,.5,.5,"  ",.5,.5,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",43

3,"--",6

0,.5,.5,"  ",0,0,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",44

3,"--",7

0,.5,.5,"  ",0,1,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",45

1,"--",3

0,0,0,"  ",0,.5,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",46

3,"--",12

0,.5,.5,"  ",.5,.5,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",47

12,"--",13

.5,.5,1,"  ",.5,1,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",48

12,"--",14

.5,.5,1,"  ",1,.5,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",49

12,"--",15

.5,.5,1,"  ",0,1,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",50

12,"--",16

.5,.5,1,"  ",1,0,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",51

12,"--",18

.5,.5,1,"  ",1,1,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",52

13,"--",14

.5,1,.5,"  ",1,.5,.5,

"d======================",.7071068

"8a-8a"

"---------------------------------------",53

13,"--",15

.5,1,.5,"  ",0,1,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",54

13,"--",17

.5,1,.5,"  ",1,1,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",55

13,"--",18

.5,1,.5,"  ",1,1,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",56

14,"--",16

1,.5,.5,"  ",1,0,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",57

14,"--",17

1,.5,.5,"  ",1,1,0,

"d======================",.7071068

"8a-8a"

"---------------------------------------",58

14,"--",18

1,.5,.5,"  ",1,1,1,

"d======================",.7071068

"8a-8a"

"---------------------------------------",59

9,"--",18

.25,.75,.75,"  ",1,1,1,

"d======================",.8291562

"8a-8a"

"---------------------------------------",60

2,"--",12

.25,.25,.25,"  ",.5,.5,1,

"d======================",.8291562

"8a-8a"

"---------------------------------------",61

2,"--",13

.25,.25,.25,"  ",.5,1,.5,

"d======================",.8291562

"8a-8a"

"---------------------------------------",62

10,"--",13

.75,.25,.75,"  ",.5,1,.5,

"d======================",.8291562

"8a-8a"

"---------------------------------------",63

4,"--",9

.5,0,.5,"  ",.25,.75,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",64

3,"--",10

0,.5,.5,"  ",.75,.25,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",65

10,"--",18

.75,.25,.75,"  ",1,1,1,

"d======================",.8291562

"8a-8a"

"---------------------------------------",66

11,"--",12

.75,.75,.25,"  ",.5,.5,1,

"d======================",.8291562

"8a-8a"

"---------------------------------------",67

6,"--",9

0,0,1,"  ",.25,.75,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",68

6,"--",10

0,0,1,"  ",.75,.25,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",69

4,"--",11

.5,0,.5,"  ",.75,.75,.25,

"d======================",.8291562

"8a-8a"

"---------------------------------------",70

11,"--",18

.75,.75,.25,"  ",1,1,1,

"d======================",.8291562

"8a-8a"

"---------------------------------------",71

7,"--",9

0,1,0,"  ",.25,.75,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",72

7,"--",11

0,1,0,"  ",.75,.75,.25,

"d======================",.8291562

"8a-8a"

"---------------------------------------",73

3,"--",11

0,.5,.5,"  ",.75,.75,.25,

"d======================",.8291562

"8a-8a"

"---------------------------------------",74

8,"--",10

1,0,0,"  ",.75,.25,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",75

8,"--",11

1,0,0,"  ",.75,.75,.25,

"d======================",.8291562

"8a-8a"

"---------------------------------------",76

2,"--",14

.25,.25,.25,"  ",1,.5,.5,

"d======================",.8291562

"8a-8a"

"---------------------------------------",77

2,"--",6

.25,.25,.25,"  ",0,0,1,

"d======================",.8291562

"8a-8a"

"---------------------------------------",78

2,"--",7

.25,.25,.25,"  ",0,1,0,

"d======================",.8291562

"8a-8a"

"---------------------------------------",79

2,"--",8

.25,.25,.25,"  ",1,0,0,

"d======================",.8291562

"8a-8a"

"---------------------------------------",80

5,"--",9

.5,.5,0,"  ",.25,.75,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",81

9,"--",14

.25,.75,.75,"  ",1,.5,.5,

"d======================",.8291562

"8a-8a"

"---------------------------------------",82

5,"--",10

.5,.5,0,"  ",.75,.25,.75,

"d======================",.8291562

"8a-8a"

"---------------------------------------",83

7,"--",17

0,1,0,"  ",1,1,0,

"d======================",1

"8a-8a"

"---------------------------------------",84

1,"--",6

0,0,0,"  ",0,0,1,

"d======================",1

"8a-8a"

"---------------------------------------",85

1,"--",7

0,0,0,"  ",0,1,0,

"d======================",1

"8a-8a"

"---------------------------------------",86

5,"--",12

.5,.5,0,"  ",.5,.5,1,

"d======================",1

"8a-8a"

"---------------------------------------",87

8,"--",16

1,0,0,"  ",1,0,1,

"d======================",1

"8a-8a"

"---------------------------------------",88

8,"--",17

1,0,0,"  ",1,1,0,

"d======================",1

"8a-8a"

"---------------------------------------",89

6,"--",15

0,0,1,"  ",0,1,1,

"d======================",1

"8a-8a"

"---------------------------------------",90

6,"--",16

0,0,1,"  ",1,0,1,

"d======================",1

"8a-8a"

"---------------------------------------",91

1,"--",8

0,0,0,"  ",1,0,0,

"d======================",1

"8a-8a"

"---------------------------------------",92

3,"--",14

0,.5,.5,"  ",1,.5,.5,

"d======================",1

"8a-8a"

"---------------------------------------",93

4,"--",13

.5,0,.5,"  ",.5,1,.5,

"d======================",1

"8a-8a"

"---------------------------------------",94

7,"--",15

0,1,0,"  ",0,1,1,

"d======================",1

"8a-8a"

"---------------------------------------",95

15,"--",18

0,1,1,"  ",1,1,1,

"d======================",1

"8a-8a"

"---------------------------------------",96

16,"--",18

1,0,1,"  ",1,1,1,

"d======================",1

"8a-8a"

"---------------------------------------",97

17,"--",18

1,1,0,"  ",1,1,1,

"d======================",1

"8a-8a"

"---------------------------------------",98

10,"--",17

.75,.25,.75,"  ",1,1,0,

"d======================",1.089725

"8a-8a"

"---------------------------------------",99

9,"--",16

.25,.75,.75,"  ",1,0,1,

"d======================",1.089725

"8a-8a"

"---------------------------------------",100

9,"--",17

.25,.75,.75,"  ",1,1,0,

"d======================",1.089725

"8a-8a"

"---------------------------------------",101

2,"--",15

.25,.25,.25,"  ",0,1,1,

"d======================",1.089725

"8a-8a"

"---------------------------------------",102

2,"--",16

.25,.25,.25,"  ",1,0,1,

"d======================",1.089725

"8a-8a"

"---------------------------------------",103

11,"--",15

.75,.75,.25,"  ",0,1,1,

"d======================",1.089725

"8a-8a"

"---------------------------------------",104

11,"--",16

.75,.75,.25,"  ",1,0,1,

"d======================",1.089725

"8a-8a"

"---------------------------------------",105

2,"--",17

.25,.25,.25,"  ",1,1,0,

"d======================",1.089725

"8a-8a"

"---------------------------------------",106

1,"--",9

0,0,0,"  ",.25,.75,.75,

"d======================",1.089725

"8a-8a"

"---------------------------------------",107

1,"--",10

0,0,0,"  ",.75,.25,.75,

"d======================",1.089725

"8a-8a"

"---------------------------------------",108

10,"--",15

.75,.25,.75,"  ",0,1,1,

"d======================",1.089725

"8a-8a"

"---------------------------------------",109

1,"--",11

0,0,0,"  ",.75,.75,.25,

"d======================",1.089725

"8a-8a"

"---------------------------------------",110

5,"--",16

.5,.5,0,"  ",1,0,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",111

4,"--",7

.5,0,.5,"  ",0,1,0,

"d======================",1.224745

"8a-8a"

"---------------------------------------",112

5,"--",18

.5,.5,0,"  ",1,1,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",113

4,"--",17

.5,0,.5,"  ",1,1,0,

"d======================",1.224745

"8a-8a"

"---------------------------------------",114

4,"--",18

.5,0,.5,"  ",1,1,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",115

5,"--",6

.5,.5,0,"  ",0,0,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",116

6,"--",13

0,0,1,"  ",.5,1,.5,

"d======================",1.224745

"8a-8a"

"---------------------------------------",117

6,"--",14

0,0,1,"  ",1,.5,.5,

"d======================",1.224745

"8a-8a"

"---------------------------------------",118

1,"--",14

0,0,0,"  ",1,.5,.5,

"d======================",1.224745

"8a-8a"

"---------------------------------------",119

1,"--",12

0,0,0,"  ",.5,.5,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",120

12,"--",17

.5,.5,1,"  ",1,1,0,

"d======================",1.224745

"8a-8a"

"---------------------------------------",121

3,"--",16

0,.5,.5,"  ",1,0,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",122

3,"--",17

0,.5,.5,"  ",1,1,0,

"d======================",1.224745

"8a-8a"

"---------------------------------------",123

7,"--",12

0,1,0,"  ",.5,.5,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",124

13,"--",16

.5,1,.5,"  ",1,0,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",125

3,"--",18

0,.5,.5,"  ",1,1,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",126

7,"--",14

0,1,0,"  ",1,.5,.5,

"d======================",1.224745

"8a-8a"

"---------------------------------------",127

14,"--",15

1,.5,.5,"  ",0,1,1,

"d======================",1.224745

"8a-8a"

"---------------------------------------",128

3,"--",8

0,.5,.5,"  ",1,0,0,

"d======================",1.224745

"8a-8a"

"---------------------------------------",129

1,"--",13

0,0,0,"  ",.5,1,.5,

"d======================",1.224745

"8a-8a"

"---------------------------------------",130

4,"--",15

.5,0,.5,"  ",0,1,1,

"d======================",1.224745

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5,"--",15

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8,"--",12

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8,"--",13

1,0,0,"  ",.5,1,.5,

"d======================",1.224745

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6,"--",11

0,0,1,"  ",.75,.75,.25,

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"8a-8a"

"---------------------------------------",135

7,"--",10

0,1,0,"  ",.75,.25,.75,

"d======================",1.299038

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"---------------------------------------",136

8,"--",9

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"d======================",1.299038

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"---------------------------------------",137

2,"--",18

.25,.25,.25,"  ",1,1,1,

"d======================",1.299038

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"---------------------------------------",138

6,"--",7

0,0,1,"  ",0,1,0,

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7,"--",18

0,1,0,"  ",1,1,1,

"d======================",1.414214

"8a-8a"

"---------------------------------------",140

8,"--",18

1,0,0,"  ",1,1,1,

"d======================",1.414214

"8a-8a"

"---------------------------------------",141

6,"--",8

0,0,1,"  ",1,0,0,

"d======================",1.414214

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"---------------------------------------",142

1,"--",16

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1,"--",17

0,0,0,"  ",1,1,0,

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15,"--",16

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"d======================",1.414214

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"---------------------------------------",145

15,"--",17

0,1,1,"  ",1,1,0,

"d======================",1.414214

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"---------------------------------------",146

1,"--",15

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16,"--",17

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"---------------------------------------",148

6,"--",18

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"d======================",1.414214

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7,"--",8

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7,"--",16

0,1,0,"  ",1,0,1,

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"---------------------------------------",151

6,"--",17

0,0,1,"  ",1,1,0,

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1,"--",18

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"8a-8a"

"---------------------------------------",153

8,"--",15

1,0,0,"  ",0,1,1,

"d======================",1.732051

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