# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Lee-E-Lee-B-J--Fe-Al # implementation = 2010--Lee-E--Fe-Al--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 3.427579301e+02 nan nan 0.80 3.216154855e+02 nan nan 0.82 3.016999022e+02 nan nan 0.84 2.829424015e+02 3.326997664e+02 nan 0.86 2.652779752e+02 3.136617168e+02 3.492313286e+02 0.88 2.486451810e+02 2.956484841e+02 3.298769918e+02 0.90 2.329859497e+02 2.786067075e+02 3.115309425e+02 0.92 2.182454025e+02 2.624857467e+02 2.941423922e+02 0.94 2.043716780e+02 2.472375450e+02 2.776630573e+02 0.96 1.913157691e+02 2.328164992e+02 2.620470377e+02 0.98 1.790313678e+02 2.191793356e+02 2.472507001e+02 1.00 1.674747195e+02 2.062849923e+02 2.332325680e+02 1.02 1.566044842e+02 1.940945081e+02 2.199532165e+02 1.04 1.463816057e+02 1.825709164e+02 2.073751718e+02 1.06 1.367691877e+02 1.716791443e+02 1.954628167e+02 1.08 1.277323766e+02 1.613859173e+02 1.841822992e+02 1.10 1.192382505e+02 1.516596683e+02 1.735014468e+02 1.12 1.112557145e+02 1.424704517e+02 1.633896842e+02 1.14 1.037554011e+02 1.337898612e+02 1.538179552e+02 1.16 9.670957652e+01 1.255909524e+02 1.447586485e+02 1.18 9.009205180e+01 1.178481687e+02 1.361855271e+02 1.20 8.387809853e+01 1.105372709e+02 1.280736606e+02 1.22 7.804436939e+01 1.036352712e+02 1.203993618e+02 1.24 7.256882280e+01 9.712036927e+01 1.131401254e+02 1.26 6.743065170e+01 9.097189260e+01 1.062745703e+02 1.28 6.261021609e+01 8.517023908e+01 9.978238411e+01 1.30 5.808897926e+01 7.969682285e+01 9.364427124e+01 1.32 5.384944740e+01 7.453402280e+01 8.784190266e+01 1.34 4.987511250e+01 6.966513356e+01 8.235786848e+01 1.36 4.615039827e+01 6.507431903e+01 7.717563286e+01 1.38 4.266060904e+01 6.074656820e+01 7.227949100e+01 1.40 3.939188135e+01 5.666765318e+01 6.765452829e+01 1.42 3.633113818e+01 5.282408937e+01 6.328658141e+01 1.44 3.346604563e+01 4.920309754e+01 5.916220131e+01 1.46 3.078497192e+01 4.579256794e+01 5.526861807e+01 1.48 2.827694867e+01 4.258102605e+01 5.159370735e+01 1.50 2.593163420e+01 3.955760021e+01 4.812595857e+01 1.52 2.373927880e+01 3.671199075e+01 4.485444460e+01 1.54 2.169069195e+01 3.403444071e+01 4.176879293e+01 1.56 1.977721129e+01 3.151570808e+01 3.885915820e+01 1.58 1.799067318e+01 2.914703931e+01 3.611619619e+01 1.60 1.632338502e+01 2.692014429e+01 3.353103890e+01 1.62 1.476809890e+01 2.482717250e+01 3.109527102e+01 1.64 1.331798680e+01 2.286069039e+01 2.880090740e+01 1.66 1.196661709e+01 2.101365988e+01 2.664037174e+01 1.68 1.070793233e+01 1.927941796e+01 2.460647621e+01 1.70 9.536228223e+00 1.765165733e+01 2.269240215e+01 1.72 8.446133794e+00 1.612440797e+01 2.089168168e+01 1.74 7.432592600e+00 1.469201968e+01 1.919818016e+01 1.76 6.490844982e+00 1.334914552e+01 1.760607962e+01 1.78 5.616411283e+00 1.209072601e+01 1.610986287e+01 1.80 4.805075996e+00 1.091197422e+01 1.470429849e+01 1.82 4.052872768e+00 9.808361535e+00 1.338442650e+01 1.84 3.356070243e+00 8.775604221e+00 1.214554473e+01 1.86 2.711158669e+00 7.809650604e+00 1.098319589e+01 1.88 2.114837257e+00 6.906668944e+00 9.893155252e+00 1.90 1.564002228e+00 6.063035903e+00 8.871418928e+00 1.92 1.055735525e+00 5.275325611e+00 7.914192756e+00 1.94 5.872941499e-01 4.540299288e+00 7.017881695e+00 1.96 1.561000922e-01 3.854895390e+00 6.179079762e+00 1.98 -2.402691838e-01 3.216220272e+00 5.394560466e+00 2.00 -6.040897235e-01 2.621539311e+00 4.661267694e+00 2.02 -9.374995609e-01 2.068268498e+00 3.976307076e+00 2.04 -1.242506730e+00 1.553966454e+00 3.336937742e+00 2.06 -1.520996822e+00 1.076326861e+00 2.740564522e+00 2.08 -1.774740125e+00 6.331712767e-01 2.184730495e+00 2.10 -2.005398357e+00 2.224423263e-01 1.667109939e+00 2.12 -2.214531022e+00 -1.578027617e-01 1.185501611e+00 2.14 -2.403601413e+00 -5.093982808e-01 7.378223643e-01 2.16 -2.573982264e+00 -8.340758557e-01 3.221010891e-01 2.18 -2.726961095e+00 -1.133469954e+00 -6.352705619e-02 2.20 -2.863745248e+00 -1.409123104e+00 -4.208261146e-01 2.22 -2.985466632e+00 -1.662490853e+00 -7.514645400e-01 2.24 -3.093186210e+00 -1.894946457e+00 -1.057020133e+00 2.26 -3.187897929e+00 -2.107785329e+00 -1.338984746e+00 2.28 -3.270497277e+00 -2.302229260e+00 -1.598768736e+00 2.30 -3.341727540e+00 -2.479430413e+00 -1.837705207e+00 2.32 -3.402695020e+00 -2.640475109e+00 -2.057054033e+00 2.34 -3.454124610e+00 -2.786387420e+00 -2.258005685e+00 2.36 -3.496648771e+00 -2.918132562e+00 -2.441684857e+00 2.38 -3.530937432e+00 -3.036620124e+00 -2.609153912e+00 2.40 -3.557617306e+00 -3.142706994e+00 -2.761416162e+00 2.42 -3.577274512e+00 -3.237194873e+00 -2.899418972e+00 2.44 -3.590457052e+00 -3.320829489e+00 -3.024056712e+00 2.46 -3.597677139e+00 -3.394363795e+00 -3.136173553e+00 2.48 -3.599413395e+00 -3.458465520e+00 -3.236566137e+00 2.50 -3.596112910e+00 -3.513759001e+00 -3.325986089e+00 2.52 -3.588193192e+00 -3.560841368e+00 -3.405142419e+00 2.54 -3.576043995e+00 -3.600274451e+00 -3.474703793e+00 2.56 -3.560029037e+00 -3.632586752e+00 -3.535300690e+00 2.58 -3.540487621e+00 -3.658275314e+00 -3.587527445e+00 2.60 -3.517736164e+00 -3.677807479e+00 -3.631944196e+00 2.62 -3.492069619e+00 -3.691622565e+00 -3.669078721e+00 2.64 -3.463762832e+00 -3.700133445e+00 -3.699428186e+00 2.66 -3.433071804e+00 -3.703728041e+00 -3.723460801e+00 2.68 -3.400234883e+00 -3.702770739e+00 -3.741617392e+00 2.70 -3.365473881e+00 -3.697603727e+00 -3.754312891e+00 2.72 -3.328995130e+00 -3.688548260e+00 -3.761937745e+00 2.74 -3.290990465e+00 -3.675905856e+00 -3.764859258e+00 2.76 -3.251638156e+00 -3.659959427e+00 -3.763422858e+00 2.78 -3.211103777e+00 -3.640974348e+00 -3.757933245e+00 2.80 -3.169541026e+00 -3.619199470e+00 -3.748501190e+00 2.82 -3.127092493e+00 -3.594868071e+00 -3.735189971e+00 2.84 -3.083890383e+00 -3.568198762e+00 -3.719173633e+00 2.86 -3.040057189e+00 -3.539396337e+00 -3.700417974e+00 2.88 -2.995706329e+00 -3.508652583e+00 -3.678984776e+00 2.90 -2.950942745e+00 -3.476147039e+00 -3.655096429e+00 2.92 -2.905863455e+00 -3.442047713e+00 -3.628961499e+00 2.94 -2.860558084e+00 -3.406511763e+00 -3.600775499e+00 2.96 -2.815109350e+00 -3.369686141e+00 -3.570721635e+00 2.98 -2.769593527e+00 -3.331708192e+00 -3.538971499e+00 3.00 -2.724080876e+00 -3.292706233e+00 -3.505685732e+00 3.02 -2.678636047e+00 -3.252800084e+00 -3.471014647e+00 3.04 -2.633318459e+00 -3.212101587e+00 -3.435098823e+00 3.06 -2.588182658e+00 -3.170715077e+00 -3.398069664e+00 3.08 -2.543278639e+00 -3.128737842e+00 -3.360049929e+00 3.10 -2.498652169e+00 -3.086260548e+00 -3.321154231e+00 3.12 -2.454345064e+00 -3.043367643e+00 -3.281489517e+00 3.14 -2.410395474e+00 -3.000137737e+00 -3.241155508e+00 3.16 -2.366838124e+00 -2.956643962e+00 -3.200245130e+00 3.18 -2.323704561e+00 -2.912954308e+00 -3.158844910e+00 3.20 -2.280563591e+00 -2.869131946e+00 -3.117035356e+00 3.22 -2.226597845e+00 -2.825235526e+00 -3.074891317e+00 3.24 -2.129164537e+00 -2.781319459e+00 -3.032482317e+00 3.26 -2.009956932e+00 -2.737434189e+00 -2.989872878e+00 3.28 -1.963994033e+00 -2.693626440e+00 -2.947122821e+00 3.30 -1.933410915e+00 -2.649939457e+00 -2.904287550e+00 3.32 -1.902992584e+00 -2.606413228e+00 -2.861418323e+00 3.34 -1.872735677e+00 -2.563084693e+00 -2.818562503e+00 3.36 -1.842637637e+00 -2.519987947e+00 -2.775763802e+00 3.38 -1.812696837e+00 -2.477154196e+00 -2.733062504e+00 3.40 -1.782912658e+00 -2.433156480e+00 -2.690495681e+00 3.42 -1.753285547e+00 -2.374101938e+00 -2.648097394e+00 3.44 -1.723817028e+00 -2.268006133e+00 -2.605898882e+00 3.46 -1.694509698e+00 -2.118301107e+00 -2.563928743e+00 3.48 -1.665367179e+00 -2.073773487e+00 -2.522213103e+00 3.50 -1.636133082e+00 -2.037458834e+00 -2.480775776e+00 3.52 -1.593879351e+00 -2.001642415e+00 -2.439638411e+00 3.54 -1.478905981e+00 -1.966335280e+00 -2.398820639e+00 3.56 -1.096070177e+00 -1.931547258e+00 -2.358340204e+00 3.58 -6.953618472e-01 -1.897287036e+00 -2.318213089e+00 3.60 -6.816543465e-01 -1.863562215e+00 -2.278453634e+00 3.62 -6.681946352e-01 -1.830379372e+00 -2.239074650e+00 3.64 -6.549800072e-01 -1.797744114e+00 -2.200087524e+00 3.66 -6.420076396e-01 -1.765661123e+00 -2.161502316e+00 3.68 -6.292746070e-01 -1.734134203e+00 -2.123327855e+00 3.70 -6.167778948e-01 -1.703166316e+00 -2.085571827e+00 3.72 -6.045144112e-01 -1.672759617e+00 -2.048240855e+00 3.74 -5.924809988e-01 -1.642915482e+00 -2.011340582e+00 3.76 -5.806744445e-01 -1.613634532e+00 -1.974875742e+00 3.78 -5.690914895e-01 -1.584916652e+00 -1.938850229e+00 3.80 -5.577288378e-01 -1.556761008e+00 -1.903267162e+00 3.82 -5.465831645e-01 -1.529166053e+00 -1.868128951e+00 3.84 -5.356511231e-01 -1.502129535e+00 -1.833437349e+00 3.86 -5.249293525e-01 -1.475648495e+00 -1.799193512e+00 3.88 -5.144144829e-01 -1.449719268e+00 -1.765398046e+00 3.90 -5.041031421e-01 -1.424337467e+00 -1.732051062e+00 3.92 -4.928960072e-01 -1.397043403e+00 -1.696576019e+00 3.94 -4.668985365e-01 -1.336289603e+00 -1.625532047e+00 3.96 -3.897855522e-01 -1.152210460e+00 -1.418251221e+00 3.98 -2.139382178e-01 -6.832853703e-01 -8.658280589e-01 4.00 -2.100492851e-22 -4.512052393e-22 -5.189281470e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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