# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Zr-B # implementation = 2011--Daw-M-S--Zr-B--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 2022-06-09 r B B B Zr Zr Zr 0.02 9.453102345e+02 1.611863340e+03 3.348345575e+03 0.04 8.715260339e+02 1.505244889e+03 3.157393613e+03 0.06 8.033980507e+02 1.405590921e+03 2.977261486e+03 0.08 7.404950429e+02 1.312448084e+03 2.807337022e+03 0.10 6.824185921e+02 1.225392508e+03 2.647042673e+03 0.12 6.288006070e+02 1.144027887e+03 2.495833557e+03 0.14 5.793010154e+02 1.067983692e+03 2.353195611e+03 0.16 5.336056334e+02 9.969134874e+02 2.218643845e+03 0.18 4.914241954e+02 9.304933719e+02 2.091720702e+03 0.20 4.524885343e+02 8.684205086e+02 1.971994506e+03 0.22 4.165509007e+02 8.104117574e+02 1.859057996e+03 0.24 3.833824091e+02 7.562023943e+02 1.752526944e+03 0.26 3.527716028e+02 7.055449137e+02 1.652038859e+03 0.28 3.245231278e+02 6.582079091e+02 1.557251750e+03 0.30 2.984565076e+02 6.139750261e+02 1.467842970e+03 0.32 2.744050112e+02 5.726439843e+02 1.383508125e+03 0.34 2.522146072e+02 5.340256618e+02 1.303960035e+03 0.36 2.317429975e+02 4.979432395e+02 1.228927766e+03 0.38 2.128587245e+02 4.642314017e+02 1.158155709e+03 0.40 1.954403460e+02 4.327355876e+02 1.091402712e+03 0.42 1.793756733e+02 4.033112925e+02 1.028441266e+03 0.44 1.645610669e+02 3.758234136e+02 9.690567301e+02 0.46 1.509007857e+02 3.501456386e+02 9.130466055e+02 0.48 1.383063862e+02 3.261598744e+02 8.602198477e+02 0.50 1.266961668e+02 3.037557125e+02 8.103962194e+02 0.52 1.159946552e+02 2.828299293e+02 7.634056789e+02 0.54 1.061321334e+02 2.632860189e+02 7.190878037e+02 0.56 9.704420042e+01 2.450337561e+02 6.772912466e+02 0.58 8.867136738e+01 2.279887886e+02 6.378732220e+02 0.60 8.095868344e+01 2.120722541e+02 6.006990218e+02 0.62 7.385539040e+01 1.972104243e+02 5.656415589e+02 0.64 6.731460356e+01 1.833343703e+02 5.325809357e+02 0.66 6.129301673e+01 1.703796506e+02 5.014040379e+02 0.68 5.575062982e+01 1.582860198e+02 4.720041504e+02 0.70 5.065049706e+01 1.469971550e+02 4.442805959e+02 0.72 4.595849442e+01 1.364604011e+02 4.181383929e+02 0.74 4.164310474e+01 1.266265321e+02 3.934879339e+02 0.76 3.767521914e+01 1.174495282e+02 3.702446812e+02 0.78 3.402795366e+01 1.088863672e+02 3.483288804e+02 0.80 3.067647971e+01 1.008968293e+02 3.276652898e+02 0.82 2.759786754e+01 9.344331535e+01 3.081829249e+02 0.84 2.477094155e+01 8.649067581e+01 2.898148180e+02 0.86 2.217614664e+01 8.000605178e+01 2.724977907e+02 0.88 1.979542472e+01 7.395872585e+01 2.561722397e+02 0.90 1.761210065e+01 6.831998280e+01 2.407819348e+02 0.92 1.561077679e+01 6.306297936e+01 2.262738275e+02 0.94 1.377723566e+01 5.816262242e+01 2.125978719e+02 0.96 1.209834993e+01 5.359545516e+01 1.997068539e+02 0.98 1.056199933e+01 4.933955059e+01 1.875562319e+02 1.00 9.156993827e+00 4.537441202e+01 1.761039851e+02 1.02 7.873002701e+00 4.168087998e+01 1.653104711e+02 1.04 6.700488974e+00 3.824104519e+01 1.551382914e+02 1.06 5.630648861e+00 3.503816723e+01 1.455521643e+02 1.08 4.655355817e+00 3.205659846e+01 1.365188052e+02 1.10 3.767108850e+00 2.928171290e+01 1.280068141e+02 1.12 2.958984768e+00 2.669983973e+01 1.199865681e+02 1.14 2.224594058e+00 2.429820112e+01 1.124301217e+02 1.16 1.558040132e+00 2.206485410e+01 1.053111115e+02 1.18 9.538816710e-01 1.998863622e+01 9.860466687e+01 1.20 4.070978376e-01 1.805911473e+01 9.228732528e+01 1.22 -8.694385890e-02 1.626653906e+01 8.633695292e+01 1.24 -5.325172523e-01 1.460179641e+01 8.073266935e+01 1.26 -9.335649468e-01 1.305637022e+01 7.545477668e+01 1.28 -1.293723654e+00 1.162230135e+01 7.048469264e+01 1.30 -1.616347603e+00 1.029215174e+01 6.580488747e+01 1.32 -1.904530158e+00 9.058970526e+00 6.139882439e+01 1.34 -2.161123800e+00 7.916262232e+00 5.725090339e+01 1.36 -2.388758578e+00 6.857957160e+00 5.334640826e+01 1.38 -2.589859154e+00 5.878383619e+00 4.967145659e+01 1.40 -2.766660551e+00 4.972241998e+00 4.621295258e+01 1.42 -2.921222700e+00 4.134580510e+00 4.295854252e+01 1.44 -3.055443877e+00 3.360772528e+00 3.989657286e+01 1.46 -3.171073116e+00 2.646495382e+00 3.701605053e+01 1.48 -3.269721670e+00 1.987710545e+00 3.430660560e+01 1.50 -3.352873608e+00 1.380645101e+00 3.175845602e+01 1.52 -3.421895596e+00 8.217744251e-01 2.936237435e+01 1.54 -3.478045928e+00 3.078059870e-01 2.710965636e+01 1.56 -3.522482880e+00 -1.643357919e-01 2.499209148e+01 1.58 -3.556272413e+00 -5.975236947e-01 2.300193478e+01 1.60 -3.580395296e+00 -9.944409443e-01 2.113188068e+01 1.62 -3.595753682e+00 -1.357593577e+00 1.937503808e+01 1.64 -3.603177182e+00 -1.689322013e+00 1.772490687e+01 1.66 -3.603428473e+00 -1.991811869e+00 1.617535584e+01 1.68 -3.597208483e+00 -2.267104073e+00 1.472060176e+01 1.70 -3.585161172e+00 -2.517104316e+00 1.335518973e+01 1.72 -3.567877951e+00 -2.743591891e+00 1.207397456e+01 1.74 -3.545901766e+00 -2.948227956e+00 1.087210324e+01 1.76 -3.519730860e+00 -3.132563258e+00 9.744998444e+00 1.78 -3.489822262e+00 -3.298045353e+00 8.688342857e+00 1.80 -3.456594990e+00 -3.446025362e+00 7.698064504e+00 1.82 -3.420433027e+00 -3.577764279e+00 6.770322842e+00 1.84 -3.381688052e+00 -3.694438873e+00 5.901495660e+00 1.86 -3.340681979e+00 -3.797147204e+00 5.088166714e+00 1.88 -3.297709283e+00 -3.886913781e+00 4.327114065e+00 1.90 -3.253039162e+00 -3.964694381e+00 3.615299081e+00 1.92 -3.206917526e+00 -4.031380559e+00 2.949856048e+00 1.94 -3.159568835e+00 -4.087803858e+00 2.328082383e+00 1.96 -3.111197790e+00 -4.134739749e+00 1.747429390e+00 1.98 -3.061990909e+00 -4.172911315e+00 1.205493548e+00 2.00 -3.012117960e+00 -4.202992687e+00 7.000082840e-01 2.02 -2.961733305e+00 -4.225612269e+00 2.288362143e-01 2.04 -2.910977125e+00 -4.241355739e+00 -2.100381717e-01 2.06 -2.859976556e+00 -4.250768866e+00 -6.185154196e-01 2.08 -2.808846739e+00 -4.254360133e+00 -9.983876230e-01 2.10 -2.757691789e+00 -4.252603199e+00 -1.351344571e+00 2.12 -2.706605681e+00 -4.245939191e+00 -1.678979544e+00 2.14 -2.655673078e+00 -4.234778850e+00 -1.982794787e+00 2.16 -2.604970091e+00 -4.219504545e+00 -2.264206667e+00 2.18 -2.554564975e+00 -4.200472136e+00 -2.524550546e+00 2.20 -2.504518778e+00 -4.178012739e+00 -2.765085369e+00 2.22 -2.428063362e+00 -4.152434357e+00 -2.986997999e+00 2.24 -2.301722335e+00 -4.124023413e+00 -3.191407310e+00 2.26 -2.131970173e+00 -4.093046182e+00 -3.379368034e+00 2.28 -1.926947822e+00 -4.059750130e+00 -3.551874408e+00 2.30 -1.696031249e+00 -4.024365160e+00 -3.709863603e+00 2.32 -1.449363373e+00 -3.987104785e+00 -3.854218962e+00 2.34 -1.197372046e+00 -3.948167217e+00 -3.985773056e+00 2.36 -9.502963592e-01 -3.907736391e+00 -4.105310564e+00 2.38 -7.177420762e-01 -3.865982913e+00 -4.213570995e+00 2.40 -5.082847317e-01 -3.823064957e+00 -4.311251252e+00 2.42 -3.291359224e-01 -3.779129096e+00 -4.399008050e+00 2.44 -1.858847644e-01 -3.734311076e+00 -4.477460201e+00 2.46 -8.232258033e-02 -3.688736553e+00 -4.547190765e+00 2.48 -2.035480035e-02 -3.642521761e+00 -4.608749086e+00 2.50 0.000000000e+00 -3.595774157e+00 -4.662652705e+00 2.52 0.000000000e+00 -3.548593006e+00 -4.709389168e+00 2.54 0.000000000e+00 -3.501069941e+00 -4.749417735e+00 2.56 0.000000000e+00 -3.453289480e+00 -4.783170985e+00 2.58 0.000000000e+00 -3.405329506e+00 -4.811056339e+00 2.60 0.000000000e+00 -3.357261723e+00 -4.833457486e+00 2.62 0.000000000e+00 -3.309152078e+00 -4.850735739e+00 2.64 0.000000000e+00 -3.261061151e+00 -4.863231308e+00 2.66 0.000000000e+00 -3.213044530e+00 -4.871264500e+00 2.68 0.000000000e+00 -3.165153150e+00 -4.875136857e+00 2.70 0.000000000e+00 -3.117433614e+00 -4.875132222e+00 2.72 0.000000000e+00 -3.069928500e+00 -4.871517752e+00 2.74 0.000000000e+00 -3.022676630e+00 -4.864544866e+00 2.76 0.000000000e+00 -2.975713344e+00 -4.854450148e+00 2.78 0.000000000e+00 -2.929070734e+00 -4.841456189e+00 2.80 0.000000000e+00 -2.882777879e+00 -4.825772390e+00 2.82 0.000000000e+00 -2.836861053e+00 -4.807595715e+00 2.84 0.000000000e+00 -2.791343930e+00 -4.787111401e+00 2.86 0.000000000e+00 -2.746247762e+00 -4.764493630e+00 2.88 0.000000000e+00 -2.701591559e+00 -4.739906162e+00 2.90 0.000000000e+00 -2.657392247e+00 -4.713502930e+00 2.92 0.000000000e+00 -2.613664820e+00 -4.685428607e+00 2.94 0.000000000e+00 -2.570422481e+00 -4.655819131e+00 2.96 0.000000000e+00 -2.527676771e+00 -4.624802213e+00 2.98 0.000000000e+00 -2.485437696e+00 -4.592497804e+00 3.00 0.000000000e+00 -2.443713838e+00 -4.559018544e+00 3.02 0.000000000e+00 -2.402512462e+00 -4.524470180e+00 3.04 0.000000000e+00 -2.361839616e+00 -4.488951966e+00 3.06 0.000000000e+00 -2.321700226e+00 -4.452557034e+00 3.08 0.000000000e+00 -2.282098176e+00 -4.415372746e+00 3.10 0.000000000e+00 -2.243036396e+00 -4.377481031e+00 3.12 0.000000000e+00 -2.204516933e+00 -4.338958695e+00 3.14 0.000000000e+00 -2.166541021e+00 -4.299877721e+00 3.16 0.000000000e+00 -2.129109148e+00 -4.260305541e+00 3.18 0.000000000e+00 -2.092221115e+00 -4.220305308e+00 3.20 0.000000000e+00 -2.041621640e+00 -4.179936140e+00 3.22 0.000000000e+00 -1.960880906e+00 -4.139253352e+00 3.24 0.000000000e+00 -1.852955247e+00 -4.098308682e+00 3.26 0.000000000e+00 -1.721614725e+00 -4.057150496e+00 3.28 0.000000000e+00 -1.571239582e+00 -4.015823985e+00 3.30 0.000000000e+00 -1.406661326e+00 -3.974371352e+00 3.32 0.000000000e+00 -1.232995256e+00 -3.932831985e+00 3.34 0.000000000e+00 -1.055470018e+00 -3.891242619e+00 3.36 0.000000000e+00 -8.792596517e-01 -3.849637499e+00 3.38 0.000000000e+00 -7.093233255e-01 -3.808048520e+00 3.40 0.000000000e+00 -5.502575190e-01 -3.766505368e+00 3.42 0.000000000e+00 -4.061648447e-01 -3.725035648e+00 3.44 0.000000000e+00 -2.805430319e-01 -3.683665009e+00 3.46 0.000000000e+00 -1.761968305e-01 -3.642417260e+00 3.48 0.000000000e+00 -9.517477205e-02 -3.601314479e+00 3.50 0.000000000e+00 -3.873187602e-02 -3.560377113e+00 3.52 0.000000000e+00 -7.318536478e-03 -3.519624079e+00 3.54 0.000000000e+00 0.000000000e+00 -3.479072855e+00 3.56 0.000000000e+00 0.000000000e+00 -3.438739562e+00 3.58 0.000000000e+00 0.000000000e+00 -3.398639052e+00 3.60 0.000000000e+00 0.000000000e+00 -3.358784980e+00 3.62 0.000000000e+00 0.000000000e+00 -3.319189878e+00 3.64 0.000000000e+00 0.000000000e+00 -3.279865221e+00 3.66 0.000000000e+00 0.000000000e+00 -3.240821495e+00 3.68 0.000000000e+00 0.000000000e+00 -3.202068255e+00 3.70 0.000000000e+00 0.000000000e+00 -3.163614182e+00 3.72 0.000000000e+00 0.000000000e+00 -3.125467136e+00 3.74 0.000000000e+00 0.000000000e+00 -3.087634212e+00 3.76 0.000000000e+00 0.000000000e+00 -3.050121779e+00 3.78 0.000000000e+00 0.000000000e+00 -3.012935532e+00 3.80 0.000000000e+00 0.000000000e+00 -2.976080532e+00 3.82 0.000000000e+00 0.000000000e+00 -2.939561247e+00 3.84 0.000000000e+00 0.000000000e+00 -2.903381585e+00 3.86 0.000000000e+00 0.000000000e+00 -2.867544937e+00 3.88 0.000000000e+00 0.000000000e+00 -2.832054204e+00 3.90 0.000000000e+00 0.000000000e+00 -2.796911832e+00 3.92 0.000000000e+00 0.000000000e+00 -2.762119841e+00 3.94 0.000000000e+00 0.000000000e+00 -2.727679850e+00 3.96 0.000000000e+00 0.000000000e+00 -2.693593108e+00 3.98 0.000000000e+00 0.000000000e+00 -2.659860517e+00 4.00 0.000000000e+00 0.000000000e+00 -2.626482651e+00 4.02 0.000000000e+00 0.000000000e+00 -2.593459786e+00 4.04 0.000000000e+00 0.000000000e+00 -2.560791912e+00 4.06 0.000000000e+00 0.000000000e+00 -2.528478761e+00 4.08 0.000000000e+00 0.000000000e+00 -2.496519818e+00 4.10 0.000000000e+00 0.000000000e+00 -2.464914341e+00 4.12 0.000000000e+00 0.000000000e+00 -2.433661380e+00 4.14 0.000000000e+00 0.000000000e+00 -2.402759786e+00 4.16 0.000000000e+00 0.000000000e+00 -2.372208232e+00 4.18 0.000000000e+00 0.000000000e+00 -2.342005221e+00 4.20 0.000000000e+00 0.000000000e+00 -2.312149102e+00 4.22 0.000000000e+00 0.000000000e+00 -2.282638082e+00 4.24 0.000000000e+00 0.000000000e+00 -2.253470233e+00 4.26 0.000000000e+00 0.000000000e+00 -2.224643509e+00 4.28 0.000000000e+00 0.000000000e+00 -2.196155750e+00 4.30 0.000000000e+00 0.000000000e+00 -2.168004696e+00 4.32 0.000000000e+00 0.000000000e+00 -2.140187991e+00 4.34 0.000000000e+00 0.000000000e+00 -2.112703195e+00 4.36 0.000000000e+00 0.000000000e+00 -2.085547791e+00 4.38 0.000000000e+00 0.000000000e+00 -2.058719190e+00 4.40 0.000000000e+00 0.000000000e+00 -2.032214740e+00 4.42 0.000000000e+00 0.000000000e+00 -2.006031733e+00 4.44 0.000000000e+00 0.000000000e+00 -1.980167407e+00 4.46 0.000000000e+00 0.000000000e+00 -1.954618957e+00 4.48 0.000000000e+00 0.000000000e+00 -1.929383535e+00 4.50 0.000000000e+00 0.000000000e+00 -1.904458260e+00 4.52 0.000000000e+00 0.000000000e+00 -1.879840217e+00 4.54 0.000000000e+00 0.000000000e+00 -1.855526467e+00 4.56 0.000000000e+00 0.000000000e+00 -1.831514045e+00 4.58 0.000000000e+00 0.000000000e+00 -1.807799972e+00 4.60 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