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金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1152.5
散金: 3
帖子: 155
在线: 104.8小时
虫号: 2072989
注册: 2012-10-19
专业: 无机材料化学

[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

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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