构建SiC - 2H模型
### Created by Eric N. Hahn ###### ericnhahn@gmail.com ###units metalatom_style atomicvariable alattice equal 3.079variable basis2 equal 3/8lattice hcp ${alattice}region box block 0 3 0 3 0 3create_box 2 boxcreate_atoms 1 region box basis 1 1lattice hcp ${alattice} origin 0 0 ${basis2}create_atoms 2 region box basis 1 2mass 1 12.01mass 2 28.09write_data struc.lmp
将输出得到的struc.lmp直接拖到OVITO中并选择其中的create bond功能即可看到相关结构:
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