# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Mendelev-M-I-Srolovitz-D-J-Ackland-G-J-Han-S--Al-Fe # implementation = 2005--Mendelev-M-I--Al-Fe--LAMMPS--ipr1 # composition = Al3Fe # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 6.196380637e+02 nan nan 1.02 5.382701940e+02 nan nan 1.04 4.641600905e+02 nan nan 1.06 3.966988463e+02 nan nan 1.08 3.398240647e+02 nan nan 1.10 2.940531051e+02 5.860262750e+02 nan 1.12 2.566878086e+02 5.140457649e+02 6.375137220e+02 1.14 2.257642553e+02 4.478490510e+02 5.656509630e+02 1.16 1.998313624e+02 3.871482095e+02 4.995497404e+02 1.18 1.778139174e+02 3.359042567e+02 4.386360060e+02 1.20 1.589033218e+02 2.938902823e+02 3.824635166e+02 1.22 1.424802409e+02 2.590364204e+02 3.340678891e+02 1.24 1.280854588e+02 2.297689475e+02 2.936970413e+02 1.26 1.153730185e+02 2.049342859e+02 2.597375195e+02 1.28 1.040813354e+02 1.836379758e+02 2.309237241e+02 1.30 9.402845178e+01 1.651976023e+02 2.062582409e+02 1.32 8.503994435e+01 1.490925951e+02 1.849635575e+02 1.34 7.695195756e+01 1.349164363e+02 1.664387184e+02 1.36 6.964891253e+01 1.223506775e+02 1.502108975e+02 1.38 6.304032837e+01 1.111432651e+02 1.359052791e+02 1.40 5.704898249e+01 1.010938747e+02 1.232201522e+02 1.42 5.160753265e+01 9.205716920e+01 1.119103789e+02 1.44 4.665878518e+01 8.390169202e+01 1.017844757e+02 1.46 4.215408243e+01 7.651570414e+01 9.270454526e+01 1.48 3.805160694e+01 6.980465281e+01 8.453241594e+01 1.50 3.431509940e+01 6.369013753e+01 7.715454727e+01 1.52 3.091239699e+01 5.810823607e+01 7.047708533e+01 1.54 2.781376941e+01 5.300544252e+01 6.441822454e+01 1.56 2.499069544e+01 4.833408274e+01 5.890728893e+01 1.58 2.241551815e+01 4.405217663e+01 5.388392052e+01 1.60 2.006297284e+01 4.012424368e+01 4.929562930e+01 1.62 1.790906444e+01 3.651422148e+01 4.508871365e+01 1.64 1.593274669e+01 3.319104410e+01 4.121865097e+01 1.66 1.411814194e+01 3.013334535e+01 3.765445690e+01 1.68 1.245298767e+01 2.732258146e+01 3.436908694e+01 1.70 1.092740255e+01 2.474182779e+01 3.133924725e+01 1.72 9.532941515e+00 2.237377288e+01 2.854413302e+01 1.74 8.262589987e+00 2.020141022e+01 2.596481939e+01 1.76 7.108299050e+00 1.820877761e+01 2.358394687e+01 1.78 6.060405902e+00 1.638072369e+01 2.138510451e+01 1.80 5.109509476e+00 1.470346354e+01 1.935283818e+01 1.82 4.246644745e+00 1.316452413e+01 1.747316695e+01 1.84 3.463160136e+00 1.175198548e+01 1.573341262e+01 1.86 2.749745074e+00 1.045390469e+01 1.412281765e+01 1.88 2.099238740e+00 9.257830821e+00 1.263306241e+01 1.90 1.505706800e+00 8.152237310e+00 1.125694131e+01 1.92 9.637053751e-01 7.127111866e+00 9.987724784e+00 1.94 4.689106486e-01 6.173582572e+00 8.818589095e+00 1.96 1.783021268e-02 5.285040550e+00 7.742560806e+00 1.98 -3.930049396e-01 4.456737793e+00 6.752658032e+00 2.00 -7.678796564e-01 3.686133629e+00 5.842026159e+00 2.02 -1.109702439e+00 2.971042789e+00 5.004026305e+00 2.04 -1.420963745e+00 2.309328386e+00 4.232324163e+00 2.06 -1.704038447e+00 1.699175181e+00 3.521154894e+00 2.08 -1.961217175e+00 1.138631056e+00 2.865664093e+00 2.10 -2.194419248e+00 6.253738213e-01 2.261642396e+00 2.12 -2.404992402e+00 1.567468498e-01 1.705093230e+00 2.14 -2.593675531e+00 -2.700646857e-01 1.192146390e+00 2.16 -2.761198712e+00 -6.579069196e-01 7.188018391e-01 2.18 -2.908518661e+00 -1.009445352e+00 2.812938733e-01 2.20 -3.036515699e+00 -1.327080913e+00 -1.233227358e-01 2.22 -3.146146224e+00 -1.613710365e+00 -4.981619688e-01 2.24 -3.238547639e+00 -1.872372653e+00 -8.460383016e-01 2.26 -3.315098124e+00 -2.105701160e+00 -1.168761825e+00 2.28 -3.377451231e+00 -2.316477806e+00 -1.468106038e+00 2.30 -3.426948564e+00 -2.506387526e+00 -1.744121595e+00 2.32 -3.464799039e+00 -2.676674452e+00 -1.996813039e+00 2.34 -3.492147920e+00 -2.828293675e+00 -2.226425781e+00 2.36 -3.510168251e+00 -2.962133068e+00 -2.433384301e+00 2.38 -3.519975306e+00 -3.079055819e+00 -2.618307935e+00 2.40 -3.522536396e+00 -3.179936992e+00 -2.782277053e+00 2.42 -3.518794779e+00 -3.265703734e+00 -2.926853549e+00 2.44 -3.509671164e+00 -3.337320111e+00 -3.053823294e+00 2.46 -3.495932315e+00 -3.395768634e+00 -3.164817775e+00 2.48 -3.478201451e+00 -3.442078003e+00 -3.261102924e+00 2.50 -3.456986646e+00 -3.477378421e+00 -3.343727567e+00 2.52 -3.432705140e+00 -3.502973969e+00 -3.413723784e+00 2.54 -3.405722446e+00 -3.520222945e+00 -3.472113511e+00 2.56 -3.376409838e+00 -3.530319755e+00 -3.519897546e+00 2.58 -3.345218233e+00 -3.534297644e+00 -3.558040332e+00 2.60 -3.312604412e+00 -3.532957518e+00 -3.587450587e+00 2.62 -3.278763246e+00 -3.526895672e+00 -3.608957694e+00 2.64 -3.243613136e+00 -3.516663015e+00 -3.623311617e+00 2.66 -3.207038245e+00 -3.502795336e+00 -3.631187531e+00 2.68 -3.168998894e+00 -3.485816105e+00 -3.633108706e+00 2.70 -3.129521933e+00 -3.466232250e+00 -3.629493815e+00 2.72 -3.088679453e+00 -3.444523088e+00 -3.620713449e+00 2.74 -3.046582445e+00 -3.421122720e+00 -3.607129652e+00 2.76 -3.003389828e+00 -3.396396179e+00 -3.589146858e+00 2.78 -2.959278254e+00 -3.370609798e+00 -3.567276118e+00 2.80 -2.914421455e+00 -3.343918517e+00 -3.542151907e+00 2.82 -2.869026974e+00 -3.316409328e+00 -3.514387847e+00 2.84 -2.823354081e+00 -3.288105871e+00 -3.484525346e+00 2.86 -2.777708514e+00 -3.258989888e+00 -3.453040590e+00 2.88 -2.732431576e+00 -3.229026385e+00 -3.420340315e+00 2.90 -2.687855085e+00 -3.198182665e+00 -3.386743384e+00 2.92 -2.644237450e+00 -3.166460068e+00 -3.352447539e+00 2.94 -2.601751130e+00 -3.133918632e+00 -3.317533650e+00 2.96 -2.560517380e+00 -3.100709462e+00 -3.282050787e+00 2.98 -2.520616513e+00 -3.067010875e+00 -3.246047128e+00 3.00 -2.482089176e+00 -3.032950787e+00 -3.209570192e+00 3.02 -2.444938541e+00 -2.998612767e+00 -3.172673873e+00 3.04 -2.409133051e+00 -2.964048425e+00 -3.135431378e+00 3.06 -2.374609991e+00 -2.929287743e+00 -3.097937253e+00 3.08 -2.341279828e+00 -2.894347153e+00 -3.060306498e+00 3.10 -2.309030943e+00 -2.859234937e+00 -3.022670772e+00 3.12 -2.277733340e+00 -2.823953987e+00 -2.985171276e+00 3.14 -2.247242061e+00 -2.788506556e+00 -2.947948114e+00 3.16 -2.217399654e+00 -2.752897336e+00 -2.911125579e+00 3.18 -2.188037093e+00 -2.717128409e+00 -2.874792906e+00 3.20 -2.158972705e+00 -2.681189007e+00 -2.838980125e+00 3.22 -2.130010533e+00 -2.645043927e+00 -2.803634604e+00 3.24 -2.100957089e+00 -2.608659009e+00 -2.768656504e+00 3.26 -2.071636984e+00 -2.572026148e+00 -2.733934519e+00 3.28 -2.041894344e+00 -2.535166002e+00 -2.699335076e+00 3.30 -2.011613195e+00 -2.498144843e+00 -2.664731841e+00 3.32 -1.980726639e+00 -2.461070843e+00 -2.630017859e+00 3.34 -1.949217104e+00 -2.424080470e+00 -2.595106444e+00 3.36 -1.917114301e+00 -2.387321107e+00 -2.559937201e+00 3.38 -1.884490534e+00 -2.350929370e+00 -2.524479291e+00 3.40 -1.851452855e+00 -2.315004500e+00 -2.488738265e+00 3.42 -1.818131594e+00 -2.279587403e+00 -2.452759555e+00 3.44 -1.784664687e+00 -2.244690442e+00 -2.416600549e+00 3.46 -1.751177830e+00 -2.210320572e+00 -2.380315268e+00 3.48 -1.717764819e+00 -2.176478877e+00 -2.343956466e+00 3.50 -1.684474162e+00 -2.143159631e+00 -2.307577898e+00 3.52 -1.651337500e+00 -2.110349878e+00 -2.271235943e+00 3.54 -1.618390479e+00 -2.078029414e+00 -2.234990374e+00 3.56 -1.585671913e+00 -2.046171143e+00 -2.198904051e+00 3.58 -1.553222010e+00 -2.014741814e+00 -2.163041348e+00 3.60 -1.521080591e+00 -1.983703055e+00 -2.127465925e+00 3.62 -1.489285348e+00 -1.953012670e+00 -2.092246069e+00 3.64 -1.457870179e+00 -1.922626182e+00 -2.057461092e+00 3.66 -1.426863665e+00 -1.892498525e+00 -2.023199593e+00 3.68 -1.396287724e+00 -1.862585798e+00 -1.989555164e+00 3.70 -1.366156519e+00 -1.832847089e+00 -1.956619976e+00 3.72 -1.336475668e+00 -1.803246271e+00 -1.924475947e+00 3.74 -1.307241852e+00 -1.773753694e+00 -1.893183139e+00 3.76 -1.278442857e+00 -1.744347686e+00 -1.862765165e+00 3.78 -1.250058170e+00 -1.715015773e+00 -1.833200905e+00 3.80 -1.222060165e+00 -1.685755517e+00 -1.804449731e+00 3.82 -1.194416025e+00 -1.656574888e+00 -1.776466533e+00 3.84 -1.167090432e+00 -1.627492054e+00 -1.749202690e+00 3.86 -1.140049169e+00 -1.598534478e+00 -1.722606618e+00 3.88 -1.113263715e+00 -1.569737214e+00 -1.696624335e+00 3.90 -1.086716938e+00 -1.541140273e+00 -1.671200023e+00 3.92 -1.060410007e+00 -1.512784935e+00 -1.646276592e+00 3.94 -1.034368171e+00 -1.484708880e+00 -1.621796249e+00 3.96 -1.008625008e+00 -1.456939979e+00 -1.597701058e+00 3.98 -9.832050089e-01 -1.429488637e+00 -1.573933494e+00 4.00 -9.581241370e-01 -1.402340022e+00 -1.550436954e+00 4.02 -9.333917764e-01 -1.375462472e+00 -1.527156228e+00 4.04 -9.090124633e-01 -1.348822860e+00 -1.504038028e+00 4.06 -8.849873604e-01 -1.322389242e+00 -1.481031504e+00 4.08 -8.613155254e-01 -1.296132171e+00 -1.458088731e+00 4.10 -8.379949846e-01 -1.270026309e+00 -1.435165197e+00 4.12 -8.150236052e-01 -1.244052345e+00 -1.412220247e+00 4.14 -7.923998037e-01 -1.218199247e+00 -1.389217497e+00 4.16 -7.701230890e-01 -1.192466924e+00 -1.366125226e+00 4.18 -7.481944701e-01 -1.166867829e+00 -1.342916724e+00 4.20 -7.266167168e-01 -1.141419367e+00 -1.319570585e+00 4.22 -7.053945121e-01 -1.116137784e+00 -1.296070966e+00 4.24 -6.845344732e-01 -1.091038324e+00 -1.272407721e+00 4.26 -6.640450691e-01 -1.066135667e+00 -1.248576491e+00 4.28 -6.439364836e-01 -1.041444271e+00 -1.224578753e+00 4.30 -6.242204213e-01 -1.016978584e+00 -1.200421785e+00 4.32 -6.049098567e-01 -9.927531947e-01 -1.176118586e+00 4.34 -5.860185823e-01 -9.687828450e-01 -1.151687655e+00 4.36 -5.675609905e-01 -9.450823884e-01 -1.127152709e+00 4.38 -5.495518137e-01 -9.216666865e-01 -1.102542286e+00 4.40 -5.320052292e-01 -8.985504276e-01 -1.077889218e+00 4.42 -5.149351821e-01 -8.757479019e-01 -1.053230004e+00 4.44 -4.983542801e-01 -8.532727433e-01 -1.028604028e+00 4.46 -4.822738446e-01 -8.311376511e-01 -1.004052657e+00 4.48 -4.667034461e-01 -8.093540942e-01 -9.796181673e-01 4.50 -4.516505713e-01 -7.879320308e-01 -9.553425285e-01 4.52 -4.371197890e-01 -7.668796489e-01 -9.312660062e-01 4.54 -4.231149536e-01 -7.462031267e-01 -9.074255797e-01 4.56 -4.096329899e-01 -7.259064487e-01 -8.838531814e-01 4.58 -3.966738847e-01 -7.059912940e-01 -8.605737210e-01 4.60 -3.842296292e-01 -6.864569916e-01 -8.376029054e-01 4.62 -3.722867151e-01 -6.673006000e-01 -8.149457391e-01 4.64 -3.608415908e-01 -6.485170619e-01 -7.926005066e-01 4.66 -3.498605211e-01 -6.300994700e-01 -7.705625157e-01 4.68 -3.392509314e-01 -6.120395747e-01 -7.488250187e-01 4.70 -3.291039930e-01 -5.943284309e-01 -7.273802090e-01 4.72 -3.194906445e-01 -5.769569904e-01 -7.062205042e-01 4.74 -3.104533852e-01 -5.599174385e-01 -6.853400665e-01 4.76 -3.020546843e-01 -5.432040805e-01 -6.647367254e-01 4.78 -2.940304159e-01 -5.268150104e-01 -6.444142207e-01 4.80 -2.861209066e-01 -5.107538264e-01 -6.243848807e-01 4.82 -2.781750445e-01 -4.950308499e-01 -6.046716008e-01 4.84 -2.701167018e-01 -4.796585706e-01 -5.853007815e-01 4.86 -2.619192610e-01 -4.646459571e-01 -5.662939358e-01 4.88 -2.535800971e-01 -4.499978082e-01 -5.476672358e-01 4.90 -2.451839487e-01 -4.357168951e-01 -5.294327751e-01 4.92 -2.368879227e-01 -4.218011581e-01 -5.115985733e-01 4.94 -2.288017668e-01 -4.082479510e-01 -4.941697976e-01 4.96 -2.209915560e-01 -3.950526059e-01 -4.771486312e-01 4.98 -2.134720887e-01 -3.822058481e-01 -4.605355719e-01 5.00 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