# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Ackland-G-J--Zr-3 # implementation = 2007--Mendelev-M-I--Zr-3--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Zr Zr 0.02 5.000000000e+13 0.04 2.500000000e+13 0.06 1.666666667e+13 0.08 1.250000000e+13 0.10 1.000000000e+13 0.12 8.333333333e+12 0.14 7.142857143e+12 0.16 6.250000000e+12 0.18 5.555555556e+12 0.20 5.000000000e+12 0.22 4.545454545e+12 0.24 4.166666667e+12 0.26 3.846153846e+12 0.28 3.571428571e+12 0.30 3.333333333e+12 0.32 3.125000000e+12 0.34 2.941176471e+12 0.36 2.777777778e+12 0.38 2.631578947e+12 0.40 2.500000000e+12 0.42 2.380952381e+12 0.44 2.272727273e+12 0.46 2.173913043e+12 0.48 2.083333333e+12 0.50 1.485639327e+11 0.52 1.977973870e+03 0.54 1.753437237e+03 0.56 1.558211999e+03 0.58 1.387877816e+03 0.60 1.238776576e+03 0.62 1.107864715e+03 0.64 9.925971148e+02 0.66 8.908352082e+02 0.68 8.007738219e+02 0.70 7.208825962e+02 0.72 6.498588183e+02 0.74 5.865892097e+02 0.76 5.301188854e+02 0.78 4.796259489e+02 0.80 4.344006122e+02 0.82 3.938279974e+02 0.84 3.573738550e+02 0.86 3.245726848e+02 0.88 2.950178242e+02 0.90 2.683531086e+02 0.92 2.442658670e+02 0.94 2.224809988e+02 0.96 2.027559265e+02 0.98 1.848763514e+02 1.00 1.686525609e+02 1.02 1.539968875e+02 1.04 1.408114561e+02 1.06 1.289263000e+02 1.08 1.181932636e+02 1.10 1.084829571e+02 1.12 9.968216446e+01 1.14 9.169163642e+01 1.16 8.442420817e+01 1.18 7.780318992e+01 1.20 7.176098900e+01 1.22 6.623792741e+01 1.24 6.118122563e+01 1.26 5.654412750e+01 1.28 5.228514541e+01 1.30 4.836740793e+01 1.32 4.475809520e+01 1.34 4.142794931e+01 1.36 3.835084912e+01 1.38 3.550344030e+01 1.40 3.286481297e+01 1.42 3.041622044e+01 1.44 2.814083327e+01 1.46 2.602352399e+01 1.48 2.405067833e+01 1.50 2.221002945e+01 1.52 2.049051216e+01 1.54 1.888213453e+01 1.56 1.737586456e+01 1.58 1.596353018e+01 1.60 1.463773065e+01 1.62 1.339175815e+01 1.64 1.221952811e+01 1.66 1.111551737e+01 1.68 1.007470903e+01 1.70 9.092543355e+00 1.72 8.164873859e+00 1.74 7.287928059e+00 1.76 6.458272252e+00 1.78 5.672779919e+00 1.80 4.928603261e+00 1.82 4.223147560e+00 1.84 3.554048015e+00 1.86 2.919148747e+00 1.88 2.316483770e+00 1.90 1.744259679e+00 1.92 1.200839865e+00 1.94 6.847301127e-01 1.96 1.945653867e-01 1.98 -2.709022609e-01 2.00 -7.128148239e-01 2.02 -1.132218590e+00 2.04 -1.530073596e+00 2.06 -1.907262361e+00 2.08 -2.264597958e+00 2.10 -2.602831480e+00 2.12 -2.922658962e+00 2.14 -3.224727764e+00 2.16 -3.509642487e+00 2.18 -3.777970419e+00 2.20 -4.030246560e+00 2.22 -4.266978226e+00 2.24 -4.488649263e+00 2.26 -4.695723868e+00 2.28 -4.888650064e+00 2.30 -5.067862004e+00 2.32 -5.219160105e+00 2.34 -5.333509892e+00 2.36 -5.418133202e+00 2.38 -5.479092709e+00 2.40 -5.521434673e+00 2.42 -5.549318217e+00 2.44 -5.566132970e+00 2.46 -5.574605401e+00 2.48 -5.576894858e+00 2.50 -5.574679685e+00 2.52 -5.569234263e+00 2.54 -5.561497542e+00 2.56 -5.552133508e+00 2.58 -5.541584466e+00 2.60 -5.530117314e+00 2.62 -5.517863719e+00 2.64 -5.504854471e+00 2.66 -5.491048570e+00 2.68 -5.476357520e+00 2.70 -5.460665410e+00 2.72 -5.443844944e+00 2.74 -5.425770112e+00 2.76 -5.406325809e+00 2.78 -5.385414613e+00 2.80 -5.362961406e+00 2.82 -5.338915842e+00 2.84 -5.313253207e+00 2.86 -5.285973833e+00 2.88 -5.257101455e+00 2.90 -5.226680662e+00 2.92 -5.194773683e+00 2.94 -5.161456856e+00 2.96 -5.126816820e+00 2.98 -5.090946654e+00 3.00 -5.053942148e+00 3.02 -5.015898354e+00 3.04 -4.976906431e+00 3.06 -4.937051008e+00 3.08 -4.896408047e+00 3.10 -4.855043322e+00 3.12 -4.813011450e+00 3.14 -4.770355671e+00 3.16 -4.727108156e+00 3.18 -4.683290969e+00 3.20 -4.638917575e+00 3.22 -4.593994840e+00 3.24 -4.548525481e+00 3.26 -4.502510680e+00 3.28 -4.455953089e+00 3.30 -4.408859654e+00 3.32 -4.361244444e+00 3.34 -4.313131048e+00 3.36 -4.264554539e+00 3.38 -4.215562646e+00 3.40 -4.166215824e+00 3.42 -4.116586260e+00 3.44 -4.066755084e+00 3.46 -4.016807920e+00 3.48 -3.966828089e+00 3.50 -3.916887371e+00 3.52 -3.867035323e+00 3.54 -3.817303003e+00 3.56 -3.767714711e+00 3.58 -3.718289709e+00 3.60 -3.669042698e+00 3.62 -3.619984279e+00 3.64 -3.571121378e+00 3.66 -3.522457659e+00 3.68 -3.473993906e+00 3.70 -3.425728387e+00 3.72 -3.377657190e+00 3.74 -3.329774547e+00 3.76 -3.282073133e+00 3.78 -3.234544345e+00 3.80 -3.187178562e+00 3.82 -3.139965392e+00 3.84 -3.092893894e+00 3.86 -3.045952789e+00 3.88 -2.999130653e+00 3.90 -2.952416093e+00 3.92 -2.905797908e+00 3.94 -2.859265239e+00 3.96 -2.812807710e+00 3.98 -2.766415530e+00 4.00 -2.720079626e+00 4.02 -2.673791722e+00 4.04 -2.627544429e+00 4.06 -2.581331325e+00 4.08 -2.535147014e+00 4.10 -2.488987170e+00 4.12 -2.442848620e+00 4.14 -2.396729319e+00 4.16 -2.350628429e+00 4.18 -2.304546337e+00 4.20 -2.258484632e+00 4.22 -2.212446130e+00 4.24 -2.166434882e+00 4.26 -2.120456163e+00 4.28 -2.074516459e+00 4.30 -2.028623445e+00 4.32 -1.982785967e+00 4.34 -1.937014016e+00 4.36 -1.891318694e+00 4.38 -1.845712186e+00 4.40 -1.800207711e+00 4.42 -1.754819474e+00 4.44 -1.709562624e+00 4.46 -1.664453278e+00 4.48 -1.619508589e+00 4.50 -1.574746232e+00 4.52 -1.530184472e+00 4.54 -1.485842885e+00 4.56 -1.441741808e+00 4.58 -1.397900613e+00 4.60 -1.354341824e+00 4.62 -1.311086499e+00 4.64 -1.268155708e+00 4.66 -1.225574884e+00 4.68 -1.183361998e+00 4.70 -1.141547275e+00 4.72 -1.100145086e+00 4.74 -1.059187645e+00 4.76 -1.018695086e+00 4.78 -9.786797030e-01 4.80 -9.392068532e-01 4.82 -9.002198462e-01 4.84 -8.617959316e-01 4.86 -8.240414960e-01 4.88 -7.859536467e-01 4.90 -7.483591148e-01 4.92 -7.126525385e-01 4.94 -6.798002233e-01 4.96 -6.509584265e-01 4.98 -6.230112570e-01 5.00 -5.928694909e-01 5.02 -5.589008690e-01 5.04 -5.205405282e-01 5.06 -4.778874776e-01 5.08 -4.317933900e-01 5.10 -3.850158859e-01 5.12 -3.396749510e-01 5.14 -2.971188648e-01 5.16 -2.581288698e-01 5.18 -2.230798049e-01 5.20 -1.920640818e-01 5.22 -1.649856415e-01 5.24 -1.416295669e-01 5.26 -1.217123990e-01 5.28 -1.049173403e-01 5.30 -9.091794091e-02 5.32 -7.939322249e-02 5.34 -7.003664941e-02 5.36 -6.256082726e-02 5.38 -5.669945100e-02 5.40 -5.220759807e-02 5.42 -4.886118405e-02 5.44 -4.645613810e-02 5.46 -4.480766581e-02 5.48 -4.374980083e-02 5.50 -4.313535091e-02 5.52 -4.283624077e-02 5.54 -4.274424152e-02 5.56 -4.277200317e-02 5.58 -4.285433494e-02 5.60 -4.294966353e-02 5.62 -4.304047596e-02 5.64 -4.312236193e-02 5.66 -4.319217340e-02 5.68 -4.324695741e-02 5.70 -4.328397970e-02 5.72 -4.330074846e-02 5.74 -4.329503439e-02 5.76 -4.326488754e-02 5.78 -4.320864933e-02 5.80 -4.312496186e-02 5.82 -4.301277130e-02 5.84 -4.287132722e-02 5.86 -4.270017613e-02 5.88 -4.249914835e-02 5.90 -4.226834099e-02 5.92 -4.200809099e-02 5.94 -4.171894361e-02 5.96 -4.140161211e-02 5.98 -4.105692899e-02 6.00 -4.068578943e-02 6.02 -4.028907113e-02 6.04 -3.986742707e-02 6.06 -3.942116963e-02 6.08 -3.895034040e-02 6.10 -3.845478832e-02 6.12 -3.793423905e-02 6.14 -3.738835648e-02 6.16 -3.681679551e-02 6.18 -3.621924922e-02 6.20 -3.559548749e-02 6.22 -3.494539005e-02 6.24 -3.426897410e-02 6.26 -3.356641556e-02 6.28 -3.283806537e-02 6.30 -3.208446105e-02 6.32 -3.130633431e-02 6.34 -3.050461455e-02 6.36 -2.968042800e-02 6.38 -2.883509439e-02 6.40 -2.797012074e-02 6.42 -2.708719203e-02 6.44 -2.618815915e-02 6.46 -2.527502700e-02 6.48 -2.434993681e-02 6.50 -2.341515218e-02 6.52 -2.247303954e-02 6.54 -2.152604997e-02 6.56 -2.057669955e-02 6.58 -1.962754944e-02 6.60 -1.868118630e-02 6.62 -1.774020104e-02 6.64 -1.680716983e-02 6.66 -1.588463384e-02 6.68 -1.497508038e-02 6.70 -1.408092371e-02 6.72 -1.320448834e-02 6.74 -1.234799192e-02 6.76 -1.151352910e-02 6.78 -1.070305783e-02 6.80 -9.918385878e-03 6.82 -9.161159049e-03 6.84 -8.432851000e-03 6.86 -7.734754557e-03 6.88 -7.067974065e-03 6.90 -6.433420703e-03 6.92 -5.831807887e-03 6.94 -5.263649451e-03 6.96 -4.729259034e-03 6.98 -4.228751604e-03 7.00 -3.762045154e-03 7.02 -3.328867215e-03 7.04 -2.928759222e-03 7.06 -2.561085244e-03 7.08 -2.225040536e-03 7.10 -1.919662754e-03 7.12 -1.643843280e-03 7.14 -1.396341244e-03 7.16 -1.175797064e-03 7.18 -9.807486181e-04 7.20 -8.096464416e-04 7.22 -6.608720000e-04 7.24 -5.327543702e-04 7.26 -4.235887308e-04 7.28 -3.316544586e-04 7.30 -2.552336761e-04 7.32 -1.926288623e-04 7.34 -1.421814437e-04 7.36 -1.022887646e-04 7.38 -7.142048154e-05 7.40 -4.813390962e-05 7.42 -3.108803203e-05 7.44 -1.905656485e-05 7.46 -1.093769108e-05 7.48 -5.763022686e-06 7.50 -2.703848906e-06 7.52 -1.073444020e-06 7.54 -3.279018152e-07 7.56 -6.224413551e-08 7.58 -3.757802400e-09 7.60 0.000000000e+00 7.62 0.000000000e+00 7.64 0.000000000e+00 7.66 0.000000000e+00 7.68 0.000000000e+00 7.70 0.000000000e+00 7.72 0.000000000e+00 7.74 0.000000000e+00 7.76 0.000000000e+00 7.78 0.000000000e+00 7.80 0.000000000e+00 7.82 0.000000000e+00 7.84 0.000000000e+00 7.86 0.000000000e+00 7.88 0.000000000e+00 7.90 0.000000000e+00 7.92 0.000000000e+00 7.94 0.000000000e+00 7.96 0.000000000e+00 7.98 0.000000000e+00 8.00 0.000000000e+00 8.02 0.000000000e+00 8.04 0.000000000e+00 8.06 0.000000000e+00 8.08 0.000000000e+00 8.10 0.000000000e+00 8.12 0.000000000e+00 8.14 0.000000000e+00 8.16 0.000000000e+00 8.18 0.000000000e+00 8.20 0.000000000e+00 8.22 0.000000000e+00 8.24 0.000000000e+00 8.26 0.000000000e+00 8.28 0.000000000e+00 8.30 0.000000000e+00 8.32 0.000000000e+00 8.34 0.000000000e+00 8.36 0.000000000e+00 8.38 0.000000000e+00 8.40 0.000000000e+00 8.42 0.000000000e+00 8.44 0.000000000e+00 8.46 0.000000000e+00 8.48 0.000000000e+00 8.50 0.000000000e+00 8.52 0.000000000e+00 8.54 0.000000000e+00 8.56 0.000000000e+00 8.58 0.000000000e+00 8.60 0.000000000e+00 8.62 0.000000000e+00 8.64 0.000000000e+00 8.66 0.000000000e+00 8.68 0.000000000e+00 8.70 0.000000000e+00 8.72 0.000000000e+00 8.74 0.000000000e+00 8.76 0.000000000e+00 8.78 0.000000000e+00 8.80 0.000000000e+00 8.82 0.000000000e+00 8.84 0.000000000e+00 8.86 0.000000000e+00 8.88 0.000000000e+00 8.90 0.000000000e+00 8.92 0.000000000e+00 8.94 0.000000000e+00 8.96 0.000000000e+00 8.98 0.000000000e+00 9.00 0.000000000e+00 9.02 0.000000000e+00 9.04 0.000000000e+00 9.06 0.000000000e+00 9.08 0.000000000e+00 9.10 0.000000000e+00 9.12 0.000000000e+00 9.14 0.000000000e+00 9.16 0.000000000e+00 9.18 0.000000000e+00 9.20 0.000000000e+00 9.22 0.000000000e+00 9.24 0.000000000e+00 9.26 0.000000000e+00 9.28 0.000000000e+00 9.30 0.000000000e+00 9.32 0.000000000e+00 9.34 0.000000000e+00 9.36 0.000000000e+00 9.38 0.000000000e+00 9.40 0.000000000e+00 9.42 0.000000000e+00 9.44 0.000000000e+00 9.46 0.000000000e+00 9.48 0.000000000e+00 9.50 0.000000000e+00 9.52 0.000000000e+00 9.54 0.000000000e+00 9.56 0.000000000e+00 9.58 0.000000000e+00 9.60 0.000000000e+00 9.62 0.000000000e+00 9.64 0.000000000e+00 9.66 0.000000000e+00 9.68 0.000000000e+00 9.70 0.000000000e+00 9.72 0.000000000e+00 9.74 0.000000000e+00 9.76 0.000000000e+00 9.78 0.000000000e+00 9.80 0.000000000e+00 9.82 0.000000000e+00 9.84 0.000000000e+00 9.86 0.000000000e+00 9.88 0.000000000e+00 9.90 0.000000000e+00 9.92 0.000000000e+00 9.94 0.000000000e+00 9.96 0.000000000e+00 9.98 0.000000000e+00 10.00 0.000000000e+00