Enter a model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
Enter the choice of structure:
1: graphene-like
2: 2H TMD structure
3: 1T TMD structure
1
Please enter an initial lattice constant (Angstroms):
2.5
Please enter species 1:
C
Please enter species 2:
C

Isolated atom energy: -0.108236036768154 eV

Sum of isolated atom energies: -0.216472 eV


Optimization complete
    lattice constant: 2.50082084309422 Angstroms
     cohesive energy: 8.479786932523 eV/atom