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NaCl的原子坐标（X，Y，Z）
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NaCl的原子坐标（X，Y，Z）
食盐是桌子上的晶体，Na（离子）和Cl（离子）在晶体里的排列构成了我们的咸味。请看NaCl的原子坐标（X，Y，Z），在大脑里画一幅NaCl的物理图像。
Na，位原子数=8
0,0,0,（坐标原点，也是参考原子的坐标）
0,0,1,
0,1,0,
0,1,1,
1,0,0,
1,0,1,
1,1,0,
1,1,1,
Na,位原子数=,6
0,.5,.5,
.5,0,.5,
.5,.5,0,
.5,.5,1,
.5,1,.5,
1,.5,.5,
Cl,位原子数=,12
0,0,.5,
0,.5,0,
0,.5,1,
0,1,.5,
.5,0,0,
.5,0,1,
.5,1,0,
.5,1,1,
1,0,.5,
1,.5,0,
1,.5,1,
1,1,.5,
Cl,位原子数=,1
.5,.5,.5,
Na-Cl,原子,配位数=,6
和参考原子的键距＝,.5
-.5,0,0,
0,-.5,0,
0,0,-.5,
0,0,.5,
0,.5,0,
.5,0,0,
Na-Na,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,
Na-Cl,原子,配位数=,8
和参考原子的键距＝,.866025403784439
-.5,-.5,-.5,
-.5,-.5,.5,
-.5,.5,-.5,
-.5,.5,.5,
.5,-.5,-.5,
.5,-.5,.5,
.5,.5,-.5,
.5,.5,.5,
Na-Na,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,
Na-Cl,原子,配位数=,24
和参考原子的键距＝,1.11803398874989
-1,-.5,0,
-1,0,-.5,
-1,0,.5,
-1,.5,0,
-.5,-1,0,
-.5,0,-1,
-.5,0,1,
-.5,1,0,
0,-1,-.5,
0,-1,.5,
0,-.5,-1,
0,-.5,1,
0,.5,-1,
0,.5,1,
0,1,-.5,
0,1,.5,
.5,-1,0,
.5,0,-1,
.5,0,1,
.5,1,0,
1,-.5,0,
1,0,-.5,
1,0,.5,
1,.5,0,
Na-Na,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,
Na-Na,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,
Na-Cl,原子,配位数=,24
和参考原子的键距＝,1.5
-1,-1,-.5,
-1,-1,.5,
-1,-.5,-1,
-1,-.5,1,
-1,.5,-1,
-1,.5,1,
-1,1,-.5,
-1,1,.5,
-.5,-1,-1,
-.5,-1,1,
-.5,1,-1,
-.5,1,1,
.5,-1,-1,
.5,-1,1,
.5,1,-1,
.5,1,1,
1,-1,-.5,
1,-1,.5,
1,-.5,-1,
1,-.5,1,
1,.5,-1,
1,.5,1,
1,1,-.5,
1,1,.5,
Na-Na,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,
https://blog.sciencenet.cn/blog-2321-42546.html
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