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anewtry金虫 (小有名气)
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[求助]
请帮忙看看POSCAR中两个距离太近的原子的坐标怎么改下好
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以下是POSCAR的内容 Ca2CrSbO6 7.6899 0.703200000000000 0.000000000000000 -0.009532594229036 0.000000000000000 0.714400000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 12 4 2 2 Direct 0.0822300016880036 0.4774200022220612 0.2499700039625169 0.7032700181007386 0.2971799969673157 0.0415499992668629 0.2075700014829636 0.2114900052547455 0.9543499946594238 0.4177699983119965 0.9774200022220611 0.2500299960374832 -0.2032700181007387 0.7971799969673157 0.4584500007331371 0.2924299985170365 0.7114900052547455 -0.4543499946594238 -0.0822300016880036 -0.4774200022220612 -0.2499700039625169 -0.7032700181007386 -0.2971799969673157 -0.0415499992668629 -0.2075700014829636 -0.2114900052547455 -0.9543499946594238 0.5822300016880035 0.0225799977779388 0.7499700039625169 1.2032700181007387 0.2028200030326843 0.5415499992668630 0.7075700014829637 0.2885099947452545 1.4543499946594241 0.9904500246047974 0.0428300015628338 0.2511000037193298 -0.4904500246047974 0.5428300015628338 0.2488999962806702 -0.9904500246047974 -0.0428300015628338 -0.2511000037193298 1.4904500246047974 0.4571699984371662 0.7511000037193298 0.5000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 |
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