Dear Jmol-users,
Am a newbie user of Jmol. Since I deal with extended systems in general, I wish to visualize these systems with Jmol (version 12.0).
Suppose if I have XYZ information of atoms and Lattice Vectors (ie. Cartesian components of the L.V.), can I use Jmol to plot super-cell and/or its periodic repetitions?
For example, if I have the below data, (like vasp’s POSCAR format), How can I use Jmol to visualize a 2x2x2 cell? Do I really want to use Jmol-script?
Lattice Vectors [u v w] =
4.36130393 -2.518 0.0
4.36130393 2.518 0.0
0.0 0.0 16.0540126
Geometry =
Cu .00000000 .00000000 -.02858610
Cu 2.18065197 1.25900000 -.02858610
Cu 2.18065197 -1.25900000 -.02858610
Cu 4.36130393 .00000000 -.02858610
Cu 1.45376813 .0000000 -2.05580070
Cu 3.63442009 1.2590000 -2.05580070
Cu 3.63442009 -1.2590000 -2.05580070
Cu 5.81507206 .0000000 -2.05580070
Cu 2.90753593 .00000000 -4.08264189
Cu 5.08818789 1.25900000 -4.08264189
Cu 5.08818789 -1.25900000 -4.08264189
Cu 7.26883986 .00000000 -4.08264189
C -.00134965 .00000000 3.50000000
H .51772049 -.89768008 3.86520453
H -1.03852359 .00000000 3.86458322
H .51772049 .89768008 3.86520453
H -.00021200 .00000000 2.39768919
Any help will be greatly appreciated.
With Thanks and Regards
Krishna Mohan G. P.
Am a newbie user of Jmol. Since I deal with extended systems in general, I wish to visualize these systems with Jmol (version 12.0).
Suppose if I have XYZ information of atoms and Lattice Vectors (ie. Cartesian components of the L.V.), can I use Jmol to plot super-cell and/or its periodic repetitions?
For example, if I have the below data, (like vasp’s POSCAR format), How can I use Jmol to visualize a 2x2x2 cell? Do I really want to use Jmol-script?
Lattice Vectors [u v w] =
4.36130393 -2.518 0.0
4.36130393 2.518 0.0
0.0 0.0 16.0540126
Geometry =
Cu .00000000 .00000000 -.02858610
Cu 2.18065197 1.25900000 -.02858610
Cu 2.18065197 -1.25900000 -.02858610
Cu 4.36130393 .00000000 -.02858610
Cu 1.45376813 .0000000 -2.05580070
Cu 3.63442009 1.2590000 -2.05580070
Cu 3.63442009 -1.2590000 -2.05580070
Cu 5.81507206 .0000000 -2.05580070
Cu 2.90753593 .00000000 -4.08264189
Cu 5.08818789 1.25900000 -4.08264189
Cu 5.08818789 -1.25900000 -4.08264189
Cu 7.26883986 .00000000 -4.08264189
C -.00134965 .00000000 3.50000000
H .51772049 -.89768008 3.86520453
H -1.03852359 .00000000 3.86458322
H .51772049 .89768008 3.86520453
H -.00021200 .00000000 2.39768919
Any help will be greatly appreciated.
With Thanks and Regards
Krishna Mohan G. P.
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