# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Ackland-G-J--Zr-1 # implementation = 2007--Mendelev-M-I--Zr-1--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 1.977973470e+03 0.54 1.753437039e+03 0.56 1.558211914e+03 0.58 1.387877787e+03 0.60 1.238776569e+03 0.62 1.107864714e+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 1.686525647e+02 1.02 1.539357479e+02 1.04 1.405898377e+02 1.06 1.284739009e+02 1.08 1.174627575e+02 1.10 1.074450913e+02 1.12 9.832180222e+01 1.14 9.000456527e+01 1.16 8.241457141e+01 1.18 7.548142454e+01 1.20 6.914217486e+01 1.22 6.334047042e+01 1.24 5.802581183e+01 1.26 5.315289670e+01 1.28 4.868104252e+01 1.30 4.457367787e+01 1.32 4.079789356e+01 1.34 3.732404608e+01 1.36 3.412540707e+01 1.38 3.117785295e+01 1.40 2.845958994e+01 1.42 2.595091020e+01 1.44 2.363397534e+01 1.46 2.149262390e+01 1.48 1.951220027e+01 1.50 1.767940219e+01 1.52 1.598214491e+01 1.54 1.440943999e+01 1.56 1.295128706e+01 1.58 1.159857704e+01 1.60 1.034300565e+01 1.62 9.176995822e+00 1.64 8.093628297e+00 1.66 7.086579274e+00 1.68 6.150064475e+00 1.70 5.278788844e+00 1.72 4.467901337e+00 1.74 3.712954205e+00 1.76 3.009866313e+00 1.78 2.354890064e+00 1.80 1.744581553e+00 1.82 1.175773600e+00 1.84 6.455513833e-01 1.86 1.512303909e-01 1.88 -3.096635407e-01 1.90 -7.394123192e-01 1.92 -1.140122000e+00 1.94 -1.513737670e+00 1.96 -1.862056972e+00 1.98 -2.186742391e+00 2.00 -2.489332442e+00 2.02 -2.771251839e+00 2.04 -3.033820768e+00 2.06 -3.278263342e+00 2.08 -3.505715313e+00 2.10 -3.717231113e+00 2.12 -3.913790282e+00 2.14 -4.096303360e+00 2.16 -4.265617260e+00 2.18 -4.422520202e+00 2.20 -4.567746225e+00 2.22 -4.701979331e+00 2.24 -4.825857282e+00 2.26 -4.939975087e+00 2.28 -5.044888210e+00 2.30 -5.141115326e+00 2.32 -5.225520191e+00 2.34 -5.295683638e+00 2.36 -5.353085000e+00 2.38 -5.399086660e+00 2.40 -5.434940199e+00 2.42 -5.461792193e+00 2.44 -5.480689874e+00 2.46 -5.492586636e+00 2.48 -5.498347405e+00 2.50 -5.498753848e+00 2.52 -5.494509451e+00 2.54 -5.486244436e+00 2.56 -5.474520542e+00 2.58 -5.459835654e+00 2.60 -5.442628284e+00 2.62 -5.423281909e+00 2.64 -5.402129162e+00 2.66 -5.379455871e+00 2.68 -5.355504961e+00 2.70 -5.330480197e+00 2.72 -5.304549790e+00 2.74 -5.277849853e+00 2.76 -5.250487708e+00 2.78 -5.222545051e+00 2.80 -5.194080963e+00 2.82 -5.165134785e+00 2.84 -5.135728835e+00 2.86 -5.105870982e+00 2.88 -5.075557081e+00 2.90 -5.044773247e+00 2.92 -5.013497994e+00 2.94 -4.981704220e+00 2.96 -4.949361053e+00 2.98 -4.916435540e+00 3.00 -4.882894194e+00 3.02 -4.848704401e+00 3.04 -4.813835667e+00 3.06 -4.778260728e+00 3.08 -4.741956511e+00 3.10 -4.704904944e+00 3.12 -4.667093623e+00 3.14 -4.628516338e+00 3.16 -4.589173435e+00 3.18 -4.549072049e+00 3.20 -4.508226183e+00 3.22 -4.466656635e+00 3.24 -4.424390790e+00 3.26 -4.381462252e+00 3.28 -4.337910339e+00 3.30 -4.293779429e+00 3.32 -4.249118153e+00 3.34 -4.203978450e+00 3.36 -4.158414466e+00 3.38 -4.112481319e+00 3.40 -4.066233701e+00 3.42 -4.019724345e+00 3.44 -3.973002341e+00 3.46 -3.926111304e+00 3.48 -3.879087399e+00 3.50 -3.831957212e+00 3.52 -3.784736092e+00 3.54 -3.737432752e+00 3.56 -3.690055179e+00 3.58 -3.642611214e+00 3.60 -3.595108561e+00 3.62 -3.547554794e+00 3.64 -3.499957374e+00 3.66 -3.452323655e+00 3.68 -3.404660895e+00 3.70 -3.356976269e+00 3.72 -3.309276874e+00 3.74 -3.261569747e+00 3.76 -3.213861866e+00 3.78 -3.166160165e+00 3.80 -3.118471546e+00 3.82 -3.070802883e+00 3.84 -3.023161035e+00 3.86 -2.975552854e+00 3.88 -2.927985197e+00 3.90 -2.880464932e+00 3.92 -2.832998946e+00 3.94 -2.785594160e+00 3.96 -2.738257536e+00 3.98 -2.690996074e+00 4.00 -2.643816841e+00 4.02 -2.596726965e+00 4.04 -2.549733643e+00 4.06 -2.502844159e+00 4.08 -2.456065886e+00 4.10 -2.409406282e+00 4.12 -2.362872936e+00 4.14 -2.316473518e+00 4.16 -2.270215832e+00 4.18 -2.224107824e+00 4.20 -2.178157556e+00 4.22 -2.132373226e+00 4.24 -2.086763189e+00 4.26 -2.041335957e+00 4.28 -1.996100203e+00 4.30 -1.951064770e+00 4.32 -1.906238670e+00 4.34 -1.861631098e+00 4.36 -1.817251438e+00 4.38 -1.773109265e+00 4.40 -1.729214344e+00 4.42 -1.685576629e+00 4.44 -1.642206267e+00 4.46 -1.599113673e+00 4.48 -1.556309647e+00 4.50 -1.513804919e+00 4.52 -1.471610266e+00 4.54 -1.429737287e+00 4.56 -1.388197918e+00 4.58 -1.347002750e+00 4.60 -1.306165209e+00 4.62 -1.265696994e+00 4.64 -1.225609607e+00 4.66 -1.185918761e+00 4.68 -1.146632609e+00 4.70 -1.107771507e+00 4.72 -1.069339968e+00 4.74 -1.031360397e+00 4.76 -9.938432267e-01 4.78 -9.567911965e-01 4.80 -9.202603017e-01 4.82 -8.841847274e-01 4.84 -8.486328740e-01 4.86 -8.137025926e-01 4.88 -7.783828031e-01 4.90 -7.434924313e-01 4.92 -7.104187213e-01 4.94 -6.801210226e-01 4.96 -6.537491008e-01 4.98 -6.281810573e-01 5.00 -6.003221638e-01 5.02 -5.685351769e-01 5.04 -5.322507814e-01 5.06 -4.915640766e-01 5.08 -4.473233750e-01 5.10 -4.022834900e-01 5.12 -3.585621551e-01 5.14 -3.175059496e-01 5.16 -2.798949646e-01 5.18 -2.461034285e-01 5.20 -2.162236725e-01 5.22 -1.901600759e-01 5.24 -1.676986614e-01 5.26 -1.485573949e-01 5.28 -1.324213684e-01 5.30 -1.189664627e-01 5.32 -1.078744487e-01 5.34 -9.884192959e-02 5.36 -9.158501289e-02 5.38 -8.584122702e-02 5.40 -8.136978334e-02 5.42 -7.795099948e-02 5.44 -7.538543992e-02 5.46 -7.349314388e-02 5.48 -7.211314094e-02 5.50 -7.110336167e-02 5.52 -7.034094330e-02 5.54 -6.972292186e-02 5.56 -6.916723090e-02 5.58 -6.861394276e-02 5.60 -6.802669353e-02 5.62 -6.739309290e-02 5.64 -6.671373083e-02 5.66 -6.599031012e-02 5.68 -6.522454646e-02 5.70 -6.441816810e-02 5.72 -6.357291447e-02 5.74 -6.269053597e-02 5.76 -6.177279234e-02 5.78 -6.082145185e-02 5.80 -5.983829023e-02 5.82 -5.882508962e-02 5.84 -5.778363682e-02 5.86 -5.671572252e-02 5.88 -5.562314023e-02 5.90 -5.450768370e-02 5.92 -5.337114658e-02 5.94 -5.221532035e-02 5.96 -5.104199328e-02 5.98 -4.985294739e-02 6.00 -4.864995830e-02 6.02 -4.743479399e-02 6.04 -4.620922165e-02 6.06 -4.497501478e-02 6.08 -4.373394840e-02 6.10 -4.248779486e-02 6.12 -4.123831816e-02 6.14 -3.998727041e-02 6.16 -3.873638693e-02 6.18 -3.748738212e-02 6.20 -3.624194553e-02 6.22 -3.500173762e-02 6.24 -3.376838705e-02 6.26 -3.254348546e-02 6.28 -3.132858584e-02 6.30 -3.012519844e-02 6.32 -2.893478743e-02 6.34 -2.775876893e-02 6.36 -2.659850755e-02 6.38 -2.545531434e-02 6.40 -2.433044374e-02 6.42 -2.322509235e-02 6.44 -2.214039614e-02 6.46 -2.107742870e-02 6.48 -2.003719992e-02 6.50 -1.902065371e-02 6.52 -1.802866751e-02 6.54 -1.706205043e-02 6.56 -1.612154227e-02 6.58 -1.520781312e-02 6.60 -1.432146196e-02 6.62 -1.346301672e-02 6.64 -1.263293349e-02 6.66 -1.183159665e-02 6.68 -1.105931839e-02 6.70 -1.031633930e-02 6.72 -9.602828211e-03 6.74 -8.918883069e-03 6.76 -8.264531071e-03 6.78 -7.639730127e-03 6.80 -7.044369187e-03 6.82 -6.478269451e-03 6.84 -5.941186000e-03 6.86 -5.432808836e-03 6.88 -4.952765046e-03 6.90 -4.500619857e-03 6.92 -4.075878996e-03 6.94 -3.677991060e-03 6.96 -3.306349034e-03 6.98 -2.960293749e-03 7.00 -2.639115537e-03 7.02 -2.342057656e-03 7.04 -2.068318655e-03 7.06 -1.817056395e-03 7.08 -1.587390298e-03 7.10 -1.378405511e-03 7.12 -1.189156199e-03 7.14 -1.018669335e-03 7.16 -8.659487186e-04 7.18 -7.299791378e-04 7.20 -6.097305557e-04 7.22 -5.041627000e-04 7.24 -4.122289852e-04 7.26 -3.328827107e-04 7.28 -2.650805316e-04 7.30 -2.077883244e-04 7.32 -1.599862932e-04 7.34 -1.206745126e-04 7.36 -8.887843626e-05 7.38 -6.365446701e-05 7.40 -4.409651315e-05 7.42 -2.934135378e-05 7.44 -1.857520018e-05 7.46 -1.104057306e-05 7.48 -6.042006804e-06 7.50 -2.954036388e-06 7.52 -1.226474874e-06 7.54 -3.933587187e-07 7.56 -7.879141274e-08 7.58 -4.943060499e-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