aepm/mol/H5C5FeC5H5.in at master · briling/aepm · GitHub

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$molecule
 unit=b
 cartesian
  26     0.00033301   0.00001409  -0.00000001
   6    -1.86917557   1.35803650  -3.11543358
   6    -1.86918175  -1.35803356  -3.11541903
   6     0.71393182  -2.19732343  -3.11582839
   6     2.31037301  -0.00001756  -3.11601176
   6     0.71393315   2.19733332  -3.11576889
   1    -3.53517760   2.56845403  -3.06066958
   1    -3.53517536  -2.56845822  -3.06064402
   1     1.35032417  -4.15582138  -3.06141043
   1     4.36967517  -0.00001617  -3.06177160
   1     1.35030647   4.15583943  -3.06128433
   6     0.71393184  -2.19732325   3.11582845
   6     2.31037316  -0.00001741   3.11601168
   6     0.71393311   2.19733326   3.11576895
   6    -1.86917563   1.35803636   3.11543359
   6    -1.86918182  -1.35803370   3.11541896
   1     1.35032427  -4.15582119   3.06141067
   1     4.36967535  -0.00001595   3.06177139
   1     1.35030633   4.15583941   3.06128442
   1    -3.53517772   2.56845382   3.06066960
   1    -3.53517540  -2.56845842   3.06064389
$end