units metal dimension 3 boundary p p p atom_style atomic neighbor 2.0 bin # create geometry lattice custom 1.0 & a1 6.06 0 0 a2 0 6.06 0 a3 0 0 17.36 & basis 0.333 0 0.077 & basis 0 0.333 0.077 & basis 0.333 0.97 0.077 & basis 0.666 0.666 0.077 & basis 0.97 0.333 0.077 & basis 0.666 0 0.256 & basis 0.333 0.333 0.256 & basis 0 0.666 0.256 & basis 0.666 0.97 0.256 & basis 0.97 0.666 0.256 & basis 0.333 0 0.411 & basis 0 0.333 0.411 & basis 0.333 0.97 0.411 & basis 0.666 0.666 0.411 & basis 0.97 0.333 0.411 & basis 0.666 0 0.592 & basis 0.333 0.333 0.592 & basis 0 0.666 0.592 & basis 0.666 0.97 0.592 & basis 0.97 0.666 0.592 & basis 0.333 0 0.746 & basis 0 0.333 0.746 & basis 0.333 0.97 0.746 & basis 0.666 0.666 0.746 & basis 0.97 0.333 0.746 & basis 0.666 0 0.926 & basis 0.333 0.333 0.926 & basis 0 0.666 0.926 & basis 0.666 0.97 0.926 & basis 0.97 0.666 0.926 & region box block 0 3 0 1 0 1 units lattice create_box 2 box create_atoms 1 box mass 1 35 mass 2 55.845 lattice none lattice custom 1.0 & a1 6.06 0 0 a2 0 6.06 0 a3 0 0 17.36 & basis 0.333 0.666 0 & basis 0.666 0.333 0 & basis 0.333 0.666 0.333 & basis 0.666 0.333 0.666 & basis 0.333 0.666 0.99 & basis 0.666 0.333 0.99 & basis 0 0 0.333 & basis 0 0.97 0.333 & basis 0.97 0.97 0.333 & basis 0.97 0 0.333 & basis 0 0 0.666 & basis 0 0.97 0.666 & basis 0.97 0.97 0.666 & basis 0.97 0 0.666 & pair_style born 10 pair_coeff 1 1 0.00694 0.16 3.92 0.0001876 0 pair_coeff 1 2 0.00564 0.13 2.41 0.00002137 0 pair_coeff 2 2 0.00434 0.1 0.9 0.00000244 0 create_atoms 2 box neigh_modify every 100 delay 0 check yes #fixes fix 1 all nve communicate multi # run # timestep 0.003 thermo_style custom step temp pe ebond thermo 1 dump 1 all custom 1 latestfecl.atom id type x y z dump_modify 1 sort id run 10