Ne bcc LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_004 3.396428592503071 Optimization terminated successfully. Current function value: -0.045533 Iterations: 73 Function evaluations: 190 C11 = 1.391390 +/- 0.007336 GPa C12 = 1.671959 +/- 0.005187 GPa C44 = 1.673702 +/- 0.001834 GPa B = 1.578436 +/- 0.004235 GPa