|||
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, 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