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Thanks a lot bakunin. Honestly I'm not clear about the line of code you've given. Too dumb to understand these awesome little magics :( That's why I think I couldn't make it work.

1. sed '/Pt[...

Thanks a lot bakunin! I knew I should be more clear.
1. Yes, the bottom 2 layers are the atoms whose z coordinates start with 0.***** & 2.*****. There are two more layer of atoms above these.
2. I...

Hi guys

Let me explain at first what I'm trying to do. My input file looks like this.

1280
Surfaces
Pt 0.00000000000000 0.00000000000000 0.00000000000000
Pt ...