Kr bcc LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 4.52443956584 Optimization terminated successfully. Current function value: -0.205626 Iterations: 72 Function evaluations: 190 C11 = 2.658205 +/- 0.007336 GPa C12 = 3.194221 +/- 0.005187 GPa C44 = 3.197552 +/- 0.001834 GPa B = 3.015549 +/- 0.004235 GPa