lammps建模_LAMMPS命令建模示例（4）

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最新推荐文章于 2024-05-09 21:00:00 发布

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构建SnO2模型

### Created by Eric N. Hahn  ###### ericnhahn@gmail.com ####Sn (atom type 1), O (atom type 2)#units           metalatom_style      atomicvariable pos1 equal 0.193448055variable pos2 equal 0.806551945variable pos3 equal 0.693448055variable pos4 equal 0.306551945variable a equal 4.832336variable b equal ${a}variable c equal 3.243221lattice custom  1.0     &        a1      $a      0.0     0.0     &        a2      0.0     $b      0.0     &        a3      0.0     0.0     $c      &        basis 0 0 0 &        basis 0.5 0.5 0.5 &        basis ${pos1} ${pos2} 0.5 &        basis ${pos2} ${pos1} 0.5 &        basis ${pos3} ${pos3} 0 &        basis ${pos4} ${pos4} 0region        sim block 0 3 0 3 0 3 units latticecreate_box      2 simcreate_atoms    1 box           &        basis   3       2       &        basis   4       2       &        basis   5       2       &        basis   6       2       mass            1 118.7mass            2 16.01write_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：