O bcc Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 3.00371290743351 Warning: Maximum number of iterations has been exceeded. C11 = 1447795.323950 +/- 0.007336 GPa C12 = -1448566.101799 +/- 0.005187 GPa C44 = 568810.391523 +/- 0.001834 GPa B = -483112.293216 +/- 0.004235 GPa