Ne bcc LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003 3.385211773216724 Optimization terminated successfully. Current function value: -0.049323 Iterations: 94 Function evaluations: 248 C11 = 1.445846 +/- 0.007336 GPa C12 = 1.765305 +/- 0.005187 GPa C44 = 1.767252 +/- 0.001834 GPa B = 1.658819 +/- 0.004235 GPa