Cif文件的使用

LAMMPS LAMMPS Beginners
1

Dear Sir, Hello!
Previously, I established the framework, then wrote down the lattice constant of the GAN and the positions of each atom, and filled the atoms into the framework like this.
lattice custom 6.411 a1 0.859 0.000 0.000 a2 0.000 1.000 0.000 a3 0.000 0.000 0.810 &
basis 0.000 0.249 0.625 &
basis 0.000 0.749 0.625 &
basis 0.500 0.000 0.625 &
basis 0.500 0.498 0.625 &
basis 0.165 0.000 0.125 &
basis 0.165 0.498 0.125 &
basis 0.667 0.249 0.125 &
basis 0.667 0.749 0.125 &
basis 0.000 0.249 0.000 &
basis 0.000 0.749 0.000 &
basis 0.500 0.000 0.000 &
basis 0.500 0.498 0.000 &
basis 0.165 0.000 0.500 &
basis 0.165 0.498 0.500 &
basis 0.667 0.249 0.500 &
basis 0.667 0.749 0.500
create_atoms 2 region boundary &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 1 &
basis 6 1 &
basis 7 1 &
basis 8 1 &
basis 9 2 &
basis 10 2 &
basis 11 2 &
basis 12 2 &
basis 13 2 &
basis 14 2 &
basis 15 2 &
basis 16 2

create_atoms 2 region temp_layer &
basis 1 3 &
basis 2 3 &
basis 3 3 &
basis 4 3 &
basis 5 3 &
basis 6 3 &
basis 7 3 &
basis 8 3 &
basis 9 4 &
basis 10 4 &
basis 11 4 &
basis 12 4 &
basis 13 4 &
basis 14 4 &
basis 15 4 &
basis 16 4

create_atoms 2 region newton_layer &
basis 1 5 &
basis 2 5 &
basis 3 5 &
basis 4 5 &
basis 5 5 &
basis 6 5 &
basis 7 5 &
basis 8 5 &
basis 9 6 &
basis 10 6 &
basis 11 6 &
basis 12 6 &
basis 13 6 &
basis 14 6 &
basis 15 6 &
basis 16 6
Now I have the CIF file of the GAN and have converted it into a data file. I want to know if there are any commands that can directly fill the atoms into the framework using this file instead of going through the cumbersome process as before. thank you

2

Hi @fuhuikang,

Please refer to the documentation. The command you are looking for is probably the read_data command.

3

There is no way to use a data file to fill regions like the create_atoms command does.
With a data file you would have to create the entire geometry of your framework outside of LAMMPS.

Please note, that your “cumbersome” process is not that cumbersome in my opinion, and would be much simpler if you would use the primitive cell instead of the conventional cell as starting point.

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