Xe bcc LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_004 4.917205452919006 Optimization terminated successfully. Current function value: -0.318356 Iterations: 87 Function evaluations: 238 C11 = 3.043635 +/- 0.007336 GPa C12 = 3.716126 +/- 0.005187 GPa C44 = 3.720224 +/- 0.001834 GPa B = 3.491963 +/- 0.004235 GPa