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?*
C 2.03256769511475710033 0.00000000000000000000
0.00000000000000000000
C 1.55703715080933680071 1.30650937471709660542
-0.00000000000000005254
C 1.01628384755737877221 1.76025525888096323612
1.22889004797011835990
C -0.35295173338285917852 2.00168841459557622642
1.22889004797011835990
C -1.01628384755737810607 1.76025525888096345817
0.00000010049879950458
C -1.90998888419219636781 0.69517903987847973202
0.00000010049879945204
C -2.03256769511475710033 0.00000000000000024891
1.22889014846891786448
C -1.55703715080933746684 -1.30650937471709593929
1.22889014846891786448
C -1.01628384755737943834 -1.76025525888096279203
0.00000020099759900916
C 0.35295173338285806830 -2.00168841459557622642
0.00000020099759895662
C 1.01628384755737721790 -1.76025525888096412430
1.22889024896771736906
C 1.90998888419219636781 -0.69517903987847995406
1.22889024896771736906
When we write XYZ file for CH4:
5 *Atom number in systems*
* how to write down the other two parameters?
*
* *
* *C 0.000 0.000 0.000 * *
H 1.219 -0.284 -0.377
H -0.284 1.219 -0.377
H -0.140 -0.140 1.219
H -0.833 -0.833 -0.503
Any hints would be much much appreciated!
Lily
