# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Terentyev-D-Mastrikov-Y-A--W-Re # implementation = 2017--Bonny-G--W-Re--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 Re Re Re W W W 0.02 3.082992717e+06 3.043572067e+06 3.004659243e+06 0.04 1.224779624e+06 1.209603621e+06 1.194618293e+06 0.06 6.670876116e+05 6.590384645e+05 6.510882673e+05 0.08 4.162429619e+05 4.113423813e+05 4.065007767e+05 0.10 2.804881520e+05 2.772631461e+05 2.740761254e+05 0.12 1.986783098e+05 1.964460082e+05 1.942394300e+05 0.14 1.457968861e+05 1.441949826e+05 1.426111306e+05 0.16 1.098898571e+05 1.087082133e+05 1.075395828e+05 0.18 8.460030908e+04 8.370918626e+04 8.282764544e+04 0.20 6.627449783e+04 6.559002229e+04 6.491272252e+04 0.22 5.268590010e+04 5.215189036e+04 5.162332789e+04 0.24 4.241496404e+04 4.199270065e+04 4.157461716e+04 0.26 3.452361161e+04 3.418577027e+04 3.385116307e+04 0.28 2.837363399e+04 2.810053734e+04 2.782995812e+04 0.30 2.352021227e+04 2.329743622e+04 2.307662722e+04 0.32 1.964689219e+04 1.946369520e+04 1.928203764e+04 0.34 1.652451109e+04 1.637277926e+04 1.622225133e+04 0.36 1.398450835e+04 1.385803281e+04 1.373249567e+04 0.38 1.190115928e+04 1.179513243e+04 1.168983237e+04 0.40 1.017950107e+04 1.009015976e+04 1.000137558e+04 0.42 8.746976858e+03 8.671346060e+03 8.596135765e+03 0.44 7.547559883e+03 7.483266108e+03 7.419282418e+03 0.46 6.537561963e+03 6.482695754e+03 6.428050195e+03 0.48 5.682604639e+03 5.635618078e+03 5.588779649e+03 0.50 4.955404518e+03 4.915033991e+03 4.874752806e+03 0.52 4.334136269e+03 4.299343672e+03 4.264592831e+03 0.54 3.801210355e+03 3.771137904e+03 3.741068806e+03 0.56 3.342351801e+03 3.316286969e+03 3.290194654e+03 0.58 2.945899679e+03 2.923247765e+03 2.900543784e+03 0.60 2.602269954e+03 2.582532439e+03 2.562723460e+03 0.62 2.303540319e+03 2.286297661e+03 2.268968449e+03 0.64 2.043126887e+03 2.028024737e+03 2.012824532e+03 0.66 1.815530583e+03 1.802268675e+03 1.788900208e+03 0.68 1.616136850e+03 1.604459988e+03 1.592670561e+03 0.70 1.441056409e+03 1.430747106e+03 1.420321323e+03 0.72 1.286997862e+03 1.277870303e+03 1.268624095e+03 0.74 1.151165154e+03 1.143060217e+03 1.134835917e+03 0.76 1.031174569e+03 1.023955694e+03 1.016617962e+03 0.78 9.249871650e+02 9.185369268e+02 9.119693462e+02 0.80 8.308534969e+02 8.250707312e+02 8.191729778e+02 0.82 7.472681549e+02 7.420655552e+02 7.367510158e+02 0.84 6.729322073e+02 6.682343015e+02 6.634280736e+02 0.86 6.067220298e+02 6.024634739e+02 5.981006773e+02 0.88 5.476633262e+02 5.437874597e+02 5.398118078e+02 0.90 4.949093876e+02 4.913670087e+02 4.877295972e+02 0.92 4.477228299e+02 4.444711547e+02 4.411294308e+02 0.94 4.054601980e+02 4.024619727e+02 3.993788576e+02 0.96 3.675589418e+02 3.647816859e+02 3.619248251e+02 0.98 3.335263646e+02 3.309417226e+02 3.282828448e+02 1.00 3.029302160e+02 3.005134025e+02 2.980277705e+02 1.02 2.753727924e+02 2.730996526e+02 2.707671514e+02 1.04 2.504486842e+02 2.482866806e+02 2.460968190e+02 1.06 2.278165533e+02 2.257251931e+02 2.236761993e+02 1.08 2.072023668e+02 2.051360462e+02 2.032325825e+02 1.10 1.883837418e+02 1.862942179e+02 1.845454485e+02 1.12 1.711778752e+02 1.690163806e+02 1.674343470e+02 1.14 1.554322726e+02 1.531512925e+02 1.517495573e+02 1.16 1.410176586e+02 1.385723923e+02 1.373649181e+02 1.18 1.278225836e+02 1.251721142e+02 1.241723485e+02 1.20 1.157493430e+02 1.128575400e+02 1.120776829e+02 1.22 1.047109115e+02 1.015470916e+02 1.009975222e+02 1.24 9.462865682e+01 9.116802701e+01 9.085687117e+01 1.26 8.543064883e+01 8.165455675e+01 8.158737760e+01 1.28 7.705042191e+01 7.294643596e+01 7.312603256e+01 1.30 6.942607817e+01 6.498792041e+01 6.541422003e+01 1.32 6.249964550e+01 5.772699833e+01 5.839702985e+01 1.34 5.621662366e+01 5.111483030e+01 5.202276719e+01 1.36 5.052566708e+01 4.510534457e+01 4.624260690e+01 1.38 4.537836503e+01 3.965494727e+01 4.101035313e+01 1.40 4.072908952e+01 3.472231650e+01 3.628227408e+01 1.42 3.653488847e+01 3.026825645e+01 3.201698872e+01 1.44 3.275540752e+01 2.625559384e+01 2.817538850e+01 1.46 2.935282818e+01 2.264910291e+01 2.472058102e+01 1.48 2.629181364e+01 1.941544912e+01 2.161784630e+01 1.50 2.353945588e+01 1.652314420e+01 1.883459892e+01 1.52 2.106522013e+01 1.394250698e+01 1.634035106e+01 1.54 1.884088381e+01 1.164562659e+01 1.410667343e+01 1.56 1.684046857e+01 9.606325104e+00 1.210715171e+01 1.58 1.504016468e+01 7.800118113e+00 1.031733748e+01 1.60 1.341824770e+01 6.204172148e+00 8.714692800e+00 1.62 1.195498788e+01 4.797258364e+00 7.278528510e+00 1.64 1.063255286e+01 3.559702314e+00 5.989936239e+00 1.66 9.434904658e+00 2.473329866e+00 4.831714619e+00 1.68 8.347691866e+00 1.521409477e+00 3.788290229e+00 1.70 7.358138233e+00 6.885911923e-01 2.845633917e+00 1.72 6.454928639e+00 -3.915723071e-02 1.991173196e+00 1.74 5.628093635e+00 -6.746165879e-01 1.213701433e+00 1.76 4.868893576e+00 -1.229384409e+00 5.032845340e-01 1.78 4.169703393e+00 -1.713944561e+00 -1.488341658e-01 1.80 3.523898950e+00 -2.137737785e+00 -7.503301654e-01 1.82 2.925745905e+00 -2.509232712e+00 -1.307894576e+00 1.84 2.370291894e+00 -2.835996894e+00 -1.827330845e+00 1.86 1.853262791e+00 -3.124767440e+00 -2.313650887e+00 1.88 1.370963739e+00 -3.381520846e+00 -2.771170140e+00 1.90 9.201855400e-01 -3.611541653e+00 -3.203601122e+00 1.92 4.981169546e-01 -3.819489575e+00 -3.614145071e+00 1.94 1.022633487e-01 -4.009464781e+00 -4.005581372e+00 1.96 -2.696279161e-01 -4.185071009e+00 -4.380354434e+00 1.98 -6.196350471e-01 -4.349476259e+00 -4.740657806e+00 2.00 -9.497221014e-01 -4.505470786e+00 -5.088515304e+00 2.02 -1.261552686e+00 -4.653881538e+00 -5.419072956e+00 2.04 -1.555815162e+00 -4.793052911e+00 -5.722137441e+00 2.06 -1.832957503e+00 -4.923165860e+00 -5.998647622e+00 2.08 -2.093427669e+00 -5.044424276e+00 -6.249697691e+00 2.10 -2.337673600e+00 -5.157018606e+00 -6.476343662e+00 2.12 -2.566143222e+00 -5.261128591e+00 -6.679610418e+00 2.14 -2.779284443e+00 -5.356925752e+00 -6.860498026e+00 2.16 -2.977545154e+00 -5.444575680e+00 -7.019987532e+00 2.18 -3.161373232e+00 -5.524240175e+00 -7.159046389e+00 2.20 -3.331216534e+00 -5.596079272e+00 -7.278633674e+00 2.22 -3.487522908e+00 -5.660253192e+00 -7.379705201e+00 2.24 -3.630740181e+00 -5.716924244e+00 -7.463218660e+00 2.26 -3.761316168e+00 -5.766258710e+00 -7.530138867e+00 2.28 -3.879698669e+00 -5.808428742e+00 -7.581443231e+00 2.30 -3.986335468e+00 -5.843614290e+00 -7.618127506e+00 2.32 -4.081674337e+00 -5.872005082e+00 -7.641211933e+00 2.34 -4.166163035e+00 -5.893802683e+00 -7.651747826e+00 2.36 -4.240249304e+00 -5.909222643e+00 -7.650824657e+00 2.38 -4.304380878e+00 -5.918496752e+00 -7.639577712e+00 2.40 -4.359005474e+00 -5.921875405e+00 -7.619196305e+00 2.42 -4.404570797e+00 -5.919630069e+00 -7.590932556e+00 2.44 -4.441524543e+00 -5.912055839e+00 -7.556110661e+00 2.46 -4.470314392e+00 -5.899474049e+00 -7.516136518e+00 2.48 -4.491388014e+00 -5.882234856e+00 -7.472507467e+00 2.50 -4.505193070e+00 -5.860719713e+00 -7.426821802e+00 2.52 -4.512177205e+00 -5.835284008e+00 -7.380528983e+00 2.54 -4.512788059e+00 -5.806067582e+00 -7.334120633e+00 2.56 -4.507473257e+00 -5.773152214e+00 -7.287837925e+00 2.58 -4.496680416e+00 -5.736618037e+00 -7.241588744e+00 2.60 -4.480857143e+00 -5.696543441e+00 -7.192446119e+00 2.62 -4.460451035e+00 -5.653004960e+00 -7.136041878e+00 2.64 -4.435909680e+00 -5.606077156e+00 -7.068188566e+00 2.66 -4.407680657e+00 -5.555855839e+00 -6.988992034e+00 2.68 -4.376211536e+00 -5.502971626e+00 -6.902737378e+00 2.70 -4.341949880e+00 -5.448589800e+00 -6.813863053e+00 2.72 -4.305289430e+00 -5.393699881e+00 -6.725340044e+00 2.74 -4.266408662e+00 -5.338502468e+00 -6.637411795e+00 2.76 -4.225432228e+00 -5.282998708e+00 -6.550016821e+00 2.78 -4.182484769e+00 -5.227186690e+00 -6.463084728e+00 2.80 -4.137690924e+00 -5.171061269e+00 -6.376535476e+00 2.82 -4.091175329e+00 -5.114613880e+00 -6.290278567e+00 2.84 -4.043062617e+00 -5.057832355e+00 -6.204212286e+00 2.86 -3.993477401e+00 -5.000700711e+00 -6.118222902e+00 2.88 -3.942544289e+00 -4.943199003e+00 -6.032204410e+00 2.90 -3.890387898e+00 -4.885303119e+00 -5.946260519e+00 2.92 -3.837132846e+00 -4.826984613e+00 -5.860618154e+00 2.94 -3.782903717e+00 -4.768210497e+00 -5.775491271e+00 2.96 -3.727825101e+00 -4.708943085e+00 -5.691078115e+00 2.98 -3.672021615e+00 -4.649139845e+00 -5.607557992e+00 3.00 -3.615617840e+00 -4.588753162e+00 -5.524956817e+00 3.02 -3.558738338e+00 -4.527730167e+00 -5.443079421e+00 3.04 -3.501507725e+00 -4.466012607e+00 -5.361695434e+00 3.06 -3.444050579e+00 -4.403536556e+00 -5.280555055e+00 3.08 -3.386491439e+00 -4.340232503e+00 -5.199388160e+00 3.10 -3.328954941e+00 -4.276063983e+00 -5.117915934e+00 3.12 -3.271565624e+00 -4.211078255e+00 -5.035941623e+00 3.14 -3.214448047e+00 -4.145383986e+00 -4.953487120e+00 3.16 -3.157726851e+00 -4.079103365e+00 -4.870627080e+00 3.18 -3.101526515e+00 -4.012358105e+00 -4.787435083e+00 3.20 -3.045971707e+00 -3.945269786e+00 -4.703983695e+00 3.22 -2.991186934e+00 -3.877959541e+00 -4.620344504e+00 3.24 -2.937296789e+00 -3.810548104e+00 -4.536587468e+00 3.26 -2.884424237e+00 -3.743155814e+00 -4.452781168e+00 3.28 -2.832628078e+00 -3.675902616e+00 -4.368993216e+00 3.30 -2.781884141e+00 -3.608907975e+00 -4.285288883e+00 3.32 -2.732162390e+00 -3.542290649e+00 -4.201731959e+00 3.34 -2.683433175e+00 -3.476169338e+00 -4.118384845e+00 3.36 -2.635666399e+00 -3.410661387e+00 -4.035306595e+00 3.38 -2.588832478e+00 -3.345884469e+00 -3.952555855e+00 3.40 -2.542901273e+00 -3.281954490e+00 -3.870186776e+00 3.42 -2.497843241e+00 -3.218987711e+00 -3.788252941e+00 3.44 -2.453628252e+00 -3.157098516e+00 -3.706803127e+00 3.46 -2.410226721e+00 -3.096397984e+00 -3.625884983e+00 3.48 -2.367608661e+00 -3.036915733e+00 -3.545540548e+00 3.50 -2.325744253e+00 -2.978601791e+00 -3.465811143e+00 3.52 -2.284603901e+00 -2.921403002e+00 -3.386738794e+00 3.54 -2.244157327e+00 -2.865275884e+00 -3.308388081e+00 3.56 -2.204375433e+00 -2.810178187e+00 -3.230786328e+00 3.58 -2.165227678e+00 -2.756068789e+00 -3.153963911e+00 3.60 -2.126684785e+00 -2.702905504e+00 -3.077943371e+00 3.62 -2.088716978e+00 -2.650646871e+00 -3.002751440e+00 3.64 -2.051293863e+00 -2.599252004e+00 -2.928418889e+00 3.66 -2.014386813e+00 -2.548678022e+00 -2.854963713e+00 3.68 -1.977965093e+00 -2.498884831e+00 -2.782420603e+00 3.70 -1.941998985e+00 -2.449830492e+00 -2.710814420e+00 3.72 -1.906460060e+00 -2.401472384e+00 -2.640163479e+00 3.74 -1.871316920e+00 -2.353771526e+00 -2.570508564e+00 3.76 -1.836540333e+00 -2.306685836e+00 -2.501872486e+00 3.78 -1.802102241e+00 -2.260171173e+00 -2.434266951e+00 3.80 -1.767970647e+00 -2.214189351e+00 -2.367737512e+00 3.82 -1.734118963e+00 -2.168703609e+00 -2.302326103e+00 3.84 -1.700542587e+00 -2.123664233e+00 -2.238013018e+00 3.86 -1.667240642e+00 -2.079055694e+00 -2.174839460e+00 3.88 -1.634214146e+00 -2.034881338e+00 -2.112824892e+00 3.90 -1.601467830e+00 -1.991134906e+00 -2.051913880e+00 3.92 -1.569004269e+00 -1.947777292e+00 -1.991940129e+00 3.94 -1.536820362e+00 -1.904816596e+00 -1.932924037e+00 3.96 -1.504919743e+00 -1.862272799e+00 -1.874906985e+00 3.98 -1.473309258e+00 -1.820169297e+00 -1.817932291e+00 4.00 -1.441988778e+00 -1.778143790e+00 -1.760687800e+00 4.02 -1.410953393e+00 -1.736189425e+00 -1.703146288e+00 4.04 -1.380208496e+00 -1.694687303e+00 -1.646633441e+00 4.06 -1.349762868e+00 -1.653937316e+00 -1.592174067e+00 4.08 -1.319621330e+00 -1.614163160e+00 -1.540533421e+00 4.10 -1.289767733e+00 -1.575534093e+00 -1.492349198e+00 4.12 -1.260207681e+00 -1.538512308e+00 -1.449236071e+00 4.14 -1.230952673e+00 -1.502346454e+00 -1.408455074e+00 4.16 -1.202017276e+00 -1.466123899e+00 -1.366681332e+00 4.18 -1.173400910e+00 -1.429188753e+00 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