计算化学公社

标题: 请问一下这是什么格式？ [打印本页]

作者
Author: cheap_81 时间: 2021-10-20 21:26
标题: 请问一下这是什么格式？
coranulene
1.00000000000000
25.0000000000000000 0.0000000000000000 0.0000000000000000
   0.0000000000000000 25.0000000000000000 0.0000000000000000
   0.0000000000000000 0.0000000000000000 25.0000000000000000
C H
20 10
Direct
  0.5390599604884929  0.5284033225314969  0.5329947440314264
  0.5390599604884929  0.4715966474685003  0.5329947440314264
  0.4850465225889354  0.4540329316981345  0.5329838196560122
  0.4516781818801396  0.5000000000000000  0.5329586745549968
  0.4850465225889354  0.5459670683018654  0.5329838196560122
  0.5804550710386629  0.5584680804340726  0.5112185433541373
  0.5804550710386629  0.4415319195659274  0.5112185433541373
  0.4692446264674416  0.4053849775601463  0.5111527223290995
  0.4006122191391734  0.5000000000000000  0.5109686182904203
  0.4692446264674416  0.5946150224398536  0.5111527223290995
  0.5128802016709013  0.6296772299399449  0.4966738839061343
  0.5658388969707620  0.6124684201865668  0.4966760148630849
  0.6272578833391087  0.5278349698368596  0.4966368019044535
  0.6272578833391087  0.4721650001631446  0.4966368019044535
  0.5658388969707620  0.3875315798134330  0.4966760148630849
  0.5128802016709013  0.3703227700600551  0.4966738839061343
  0.4133784506808498  0.4026481917220905  0.4965115578659011
  0.3807174911944172  0.4477338287628401  0.4963801515034081
  0.3807174911944172  0.5522661412371576  0.4963801515034081
  0.4133784506808498  0.5973517782779068  0.4965115578659011
  0.5040358369616749  0.6696716486935719  0.4814591531072561
  0.5964720363694754  0.6396171503591042  0.4814086367109787
  0.6625266050975274  0.5485909712835582  0.4813356211787999
  0.6625266050975274  0.4514089987164397  0.4813356211787999
  0.5964720363694754  0.3603828496408960  0.4814086367109787
  0.5040358369616749  0.3303283813064236  0.4814591531072561
  0.3970298736116050  0.3650936140275229  0.4813389070656706
  0.3400113005104808  0.4438314594742671  0.4810157561009175
  0.3400113005104808  0.5561685695257317  0.4810157561009175
  0.3970298736116050  0.6349063569724781  0.4813389070656706

作者
Author: sobereva 时间: 2021-10-20 21:54
VASP的POSCAR

把内容写入到名为POSCAR的文件里，就可以用Multiwfn的主功能0直接观看

(, 下载次数 Times of downloads: 13)

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