Xe diamond LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_004 9.93435802459718 Optimization terminated successfully. Current function value: -0.497050 Iterations: 90 Function evaluations: 242 C11 = 0.542295 +/- 0.007336 GPa C12 = 0.726093 +/- 0.005187 GPa C44 = -0.208147 +/- 0.001834 GPa B = 0.664827 +/- 0.004235 GPa