structure_using_lammps_script.lmp

# ------------------------ VARIABLES ------------------------------
variable		lat_cont equal 3.1
variable 		fNb equal 20
variable		fTi equal 20
variable 		fZr equal 20
variable 		fMo equal 20
variable 		fV equal 20
variable		randomseed equal 2345674
variable        T equal 300 #Temperature: 300K

# ------------------------ INITIALIZATION ------------------------------
units           metal
boundary	    p p p
atom_style	    atomic
atom_modify     map array
neighbor		2.0 bin
neigh_modify	delay 1 check yes

# ------------------------ ATOM CONFIGURATION ------------------------------
lattice         bcc ${lat_cont}
region          box block 0 20 0 20 0 20 units lattice  
create_box      5 box
create_atoms    1 box 

set             type 1 type/fraction 2 $((v_fTi+v_fZr+v_fMo+v_fV)/100.0) 1234567
set             type 2 type/fraction 3 $((v_fZr+v_fMo+v_fV)/(v_fTi+v_fZr+v_fMo+v_fV)) 1234566
set             type 3 type/fraction 4 $((v_fMo+v_fV)/(v_fZr+v_fMo+v_fV)) 1234565
set             type 4 type/fraction 5 $((v_fV)/(v_fMo+v_fV)) 1234564

# ------------------------ FORCE FIELDS ------------------------------
pair_style		meam
pair_coeff		* * library.meam Nb Ti Zr Mo V NbTiZrMoV.meam Nb Ti Zr Mo V

# ------------------------ OUTPUTING STRUCTURE ------------------------------
write_data      NbTiZrMoV.data