Xe sc LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 4.264826379716396 Optimization terminated successfully. Current function value: -0.100241 Iterations: 76 Function evaluations: 201 C11 = 6.089865 +/- 0.007336 GPa C12 = -0.361975 +/- 0.005187 GPa C44 = -0.361973 +/- 0.001834 GPa B = 1.788638 +/- 0.004235 GPa