Ne sc LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_003 2.92528936267 Optimization terminated successfully. Current function value: -0.017427 Iterations: 72 Function evaluations: 188 C11 = 3.072559 +/- 0.007336 GPa C12 = -0.192498 +/- 0.005187 GPa C44 = -0.192497 +/- 0.001834 GPa B = 0.895854 +/- 0.004235 GPa