S bcc Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 3.3348995000123978 Optimization terminated successfully. Current function value: -3.142030 Iterations: 87 Function evaluations: 208 C11 = 460430.990468 +/- 0.007336 GPa C12 = 155395.370867 +/- 0.005187 GPa C44 = 56142.967276 +/- 0.001834 GPa B = 257073.910734 +/- 0.004235 GPa