Dear Lily,
the second line is for comments, such as the name or the system. In your
case of the (3,3)-CNT, the comment consists of the lattice constant and
the C-C bond length. It is, however, just a comment, it could be pretty
much anything. Most molecular viewer programs will simply ignore the line.
Roland
Dear all,
In XYZ file, for instance, Nanotube(3.3) It is like:
12 *How many atoms in the system*
2.45778*Lattice constant* 1.41900 *what this one stands for?*
C2.032567695114757100330.000000000000000000000.00000000000000000000
C1.557037150809336800711.30650937471709660542-0.00000000000000005254
C1.016283847557378772211.760255258880963236121.22889004797011835990
C-0.352951733382859178522.001688414595576226421.22889004797011835990
C-1.016283847557378106071.760255258880963458170.00000010049879950458
C-1.909988884192196367810.695179039878479732020.00000010049879945204
C-2.032567695114757100330.000000000000000248911.22889014846891786448
C-1.55703715080933746684-1.306509374717095939291.22889014846891786448
C-1.01628384755737943834-1.760255258880962792030.00000020099759900916
C0.35295173338285806830-2.001688414595576226420.00000020099759895662
C1.01628384755737721790-1.760255258880964124301.22889024896771736906
C1.90998888419219636781-0.695179039878479954061.22889024896771736906
When we write XYZ file for CH4:
5 *Atom number in systems*
*how to write down the other two parameters?
*
**
**C 0.0000.0000.000**
H 1.219-0.284-0.377
H -0.2841.219-0.377
H -0.140-0.1401.219
H -0.833-0.833-0.503
Any hints would be much much appreciated!
Lily
