Integrated Computational Materials Engineering (ICME)

Fe3C.pos

This file contains the position of the atoms of the system that is going to be studied.In this case it is cementite. Copy and paste it to a Fe3C.pos file.

Position data for Cementite(Fe3C) with a = 5.090000, b = 6.740000, c = 4.530000

16 atoms
2 atom types
 0.0      5.0899999999999999   xlo xhi
 0.0      6.7400000000000002   ylo yhi
 0.0      4.5300000000000002   zlo zhi

Atoms

   1   2     4.5301000000000000     1.6850000000000001     2.0385000000000000
   2   2     0.5599000000000000     5.0549999999999997     2.4915000000000003
   3   2     3.1048999999999998     5.0549999999999997     4.3034999999999997
   4   2     1.9851000000000001     1.6850000000000001     0.2265000000000000
   5   1     0.1832400000000000     1.6850000000000001     3.8505000000000003
   6   1     4.9067599999999993     5.0549999999999997     0.6795000000000001
   7   1     2.3617599999999999     5.0549999999999997     1.5854999999999999
   8   1     2.7282400000000000     1.6850000000000001     2.9445000000000001
   9   1     0.9467399999999999     0.4246200000000000     1.4858400000000000
  10   1     4.1432600000000006     6.3153800000000002     3.0441599999999998
  11   1     3.4917399999999996     2.9453800000000001     0.7791600000000000
  12   1     1.5982600000000000     3.7946199999999997     3.7508400000000006
  13   1     4.1432600000000006     3.7946199999999997     3.0441599999999998
  14   1     0.9467399999999999     2.9453800000000001     1.4858400000000000
  15   1     1.5982600000000000     6.3153800000000002     3.7508400000000006
  16   1     3.4917399999999996     0.4246200000000000     0.7791600000000000