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horson

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 614.5
帖子: 266
在线: 41.9小时
虫号: 46963
注册: 2004-05-29
性别: GG
专业: 实验地球化学和计算地球化

[求助] 请大虾看看这个POSCAR文件的晶体为什么是单斜晶系

准备了下面的这个POSCAR文件，按说晶胞的三个角都是90度，应该属于正交晶系，为啥用软件识别对称性后都显示为单斜晶系呢？能否给出详细解释呢？

Ca C O
1.0
   4.7312595978093483 0.0000000000000000 0.0000000000000000
   0.0000000000000000 3.3330662366068253 0.0000000000000000
   0.0000000000000000 0.0000000000000000 10.4707189934220519
4 4  12
Direct
  0.0940562326154497  0.8145763701944939  0.3961187773810453
  0.9059437673845503  0.1854236298055061  0.6038812226189547
  0.9059437673845503  0.3145763701944939  0.1038812226189547
  0.0940562326154497  0.6854236298055061  0.8961187773810453
  0.4597188819831138  0.9427648932085786  0.1385651089273021
  0.5402811180168863  0.0572351067914214  0.8614348910726979
  0.5402811180168863  0.4427648932085786  0.3614348910726979
  0.4597188819831138  0.5572351067914214  0.6385651089273021
  0.2738407620094100  0.8057901217317583  0.1718291270836408
  0.7261592379905899  0.1942098782682417  0.8281708729163592
  0.7261592379905899  0.3057901217317583  0.3281708729163592
  0.2738407620094100  0.6942098782682417  0.6718291270836408
  0.7540798096818085  0.8139214775223739  0.1810379699469166
  0.2459201903181915  0.1860785224776261  0.8189620300530833
  0.2459201903181915  0.3139214775223739  0.3189620300530833
  0.7540798096818085  0.6860785224776261  0.6810379699469167
  0.3359760272300462  0.2106251760251165  0.0486776719400698
  0.6640239727699538  0.7893748239748835  0.9513223280599302
  0.6640239727699538  0.7106251760251165  0.4513223280599302
  0.3359760272300462  0.2893748239748835  0.5486776719400698

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