Kr sc LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 3.911210127174854 Optimization terminated successfully. Current function value: -0.070187 Iterations: 71 Function evaluations: 185 C11 = 5.526833 +/- 0.007336 GPa C12 = -0.328509 +/- 0.005187 GPa C44 = -0.328507 +/- 0.001834 GPa B = 1.623272 +/- 0.004235 GPa