# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Hf-B # implementation = 2011--Daw-M-S--Hf-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 Hf Hf Hf 0.02 9.453102345e+02 1.545427284e+03 2.945383127e+03 0.04 8.715260339e+02 1.443895623e+03 2.781571564e+03 0.06 8.033980507e+02 1.348942734e+03 2.626800819e+03 0.08 7.404950429e+02 1.260143991e+03 2.480572831e+03 0.10 6.824185921e+02 1.177102146e+03 2.342416965e+03 0.12 6.288006070e+02 1.099445563e+03 2.211888503e+03 0.14 5.793010154e+02 1.026826568e+03 2.088567215e+03 0.16 5.336056334e+02 9.589199050e+02 1.972056014e+03 0.18 4.914241954e+02 8.954212905e+02 1.861979678e+03 0.20 4.524885343e+02 8.360460612e+02 1.757983649e+03 0.22 4.165509007e+02 7.805279104e+02 1.659732894e+03 0.24 3.833824091e+02 7.286177040e+02 1.566910829e+03 0.26 3.527716028e+02 6.800823740e+02 1.479218306e+03 0.28 3.245231278e+02 6.347038830e+02 1.396372648e+03 0.30 2.984565076e+02 5.922782548e+02 1.318106749e+03 0.32 2.744050112e+02 5.526146686e+02 1.244168211e+03 0.34 2.522146072e+02 5.155346108e+02 1.174318535e+03 0.36 2.317429975e+02 4.808710817e+02 1.108332358e+03 0.38 2.128587245e+02 4.484678531e+02 1.045996729e+03 0.40 1.954403460e+02 4.181787742e+02 9.871104221e+02 0.42 1.793756733e+02 3.898671221e+02 9.314832970e+02 0.44 1.645610669e+02 3.634049935e+02 8.789356835e+02 0.46 1.509007857e+02 3.386727369e+02 8.292978072e+02 0.48 1.383063862e+02 3.155584198e+02 7.824092441e+02 0.50 1.266961668e+02 2.939573320e+02 7.381184061e+02 0.52 1.159946552e+02 2.737715191e+02 6.962820540e+02 0.54 1.061321334e+02 2.549093479e+02 6.567648380e+02 0.56 9.704420042e+01 2.372850978e+02 6.194388633e+02 0.58 8.867136738e+01 2.208185807e+02 5.841832797e+02 0.60 8.095868344e+01 2.054347836e+02 5.508838934e+02 0.62 7.385539040e+01 1.910635351e+02 5.194328006e+02 0.64 6.731460356e+01 1.776391935e+02 4.897280413e+02 0.66 6.129301673e+01 1.651003542e+02 4.616732719e+02 0.68 5.575062982e+01 1.533895772e+02 4.351774558e+02 0.70 5.065049706e+01 1.424531309e+02 4.101545713e+02 0.72 4.595849442e+01 1.322407534e+02 3.865233354e+02 0.74 4.164310474e+01 1.227054283e+02 3.642069432e+02 0.76 3.767521914e+01 1.138031760e+02 3.431328205e+02 0.78 3.402795366e+01 1.054928572e+02 3.232323917e+02 0.80 3.067647971e+01 9.773599053e+01 3.044408591e+02 0.82 2.759786754e+01 9.049658032e+01 2.866969951e+02 0.84 2.477094155e+01 8.374095689e+01 2.699429453e+02 0.86 2.217614664e+01 7.743762629e+01 2.541240432e+02 0.88 1.979542472e+01 7.155713002e+01 2.391886342e+02 0.90 1.761210065e+01 6.607191373e+01 2.250879100e+02 0.92 1.561077679e+01 6.095620445e+01 2.117757518e+02 0.94 1.377723566e+01 5.618589562e+01 1.992085822e+02 0.96 1.209834993e+01 5.173843964e+01 1.873452252e+02 0.98 1.056199933e+01 4.759274728e+01 1.761467739e+02 1.00 9.156993827e+00 4.372909364e+01 1.655764659e+02 1.02 7.873002701e+00 4.012903004e+01 1.555995646e+02 1.04 6.700488974e+00 3.677530180e+01 1.461832480e+02 1.06 5.630648861e+00 3.365177108e+01 1.372965034e+02 1.08 4.655355817e+00 3.074334491e+01 1.289100274e+02 1.10 3.767108850e+00 2.803590770e+01 1.209961320e+02 1.12 2.958984768e+00 2.551625819e+01 1.135286554e+02 1.14 2.224594058e+00 2.317205046e+01 1.064828784e+02 1.16 1.558040132e+00 2.099173869e+01 9.983544444e+01 1.18 9.538816710e-01 1.896452551e+01 9.356428476e+01 1.20 4.070978376e-01 1.708031373e+01 8.764854754e+01 1.22 -8.694385890e-02 1.532966109e+01 8.206853079e+01 1.24 -5.325172523e-01 1.370373802e+01 7.680561902e+01 1.26 -9.335649468e-01 1.219428802e+01 7.184222342e+01 1.28 -1.293723654e+00 1.079359070e+01 6.716172529e+01 1.30 -1.616347603e+00 9.494427153e+00 6.274842262e+01 1.32 -1.904530158e+00 8.290047544e+00 5.858747958e+01 1.34 -2.161123800e+00 7.174140819e+00 5.466487882e+01 1.36 -2.388758578e+00 6.140806363e+00 5.096737638e+01 1.38 -2.589859154e+00 5.184527475e+00 4.748245909e+01 1.40 -2.766660551e+00 4.300146560e+00 4.419830429e+01 1.42 -2.921222700e+00 3.482841924e+00 4.110374184e+01 1.44 -3.055443877e+00 2.728106057e+00 3.818821812e+01 1.46 -3.171073116e+00 2.031725327e+00 3.544176209e+01 1.48 -3.269721670e+00 1.389760973e+00 3.285495320e+01 1.50 -3.352873608e+00 7.985313373e-01 3.041889103e+01 1.52 -3.421895596e+00 2.545952288e-01 2.812516669e+01 1.54 -3.478045928e+00 -2.452636281e-01 2.596583567e+01 1.56 -3.522482880e+00 -7.040511476e-01 2.393339230e+01 1.58 -3.556272413e+00 -1.124576495e+00 2.202074556e+01 1.60 -3.580395296e+00 -1.509464825e+00 2.022119621e+01 1.62 -3.595753682e+00 -1.861169189e+00 1.852841524e+01 1.64 -3.603177182e+00 -2.181981687e+00 1.693642342e+01 1.66 -3.603428473e+00 -2.474043886e+00 1.543957206e+01 1.68 -3.597208483e+00 -2.739356580e+00 1.403252480e+01 1.70 -3.585161172e+00 -2.979788906e+00 1.271024036e+01 1.72 -3.567877951e+00 -3.197086882e+00 1.146795628e+01 1.74 -3.545901766e+00 -3.392881391e+00 1.030117361e+01 1.76 -3.519730860e+00 -3.568695646e+00 9.205642300e+00 1.78 -3.489822262e+00 -3.725952179e+00 8.177347549e+00 1.80 -3.456594990e+00 -3.865979372e+00 7.212496797e+00 1.82 -3.420433027e+00 -3.990017575e+00 6.307507488e+00 1.84 -3.381688052e+00 -4.099224819e+00 5.458995488e+00 1.86 -3.340681979e+00 -4.194682167e+00 4.663764147e+00 1.88 -3.297709283e+00 -4.277398715e+00 3.918793958e+00 1.90 -3.253039162e+00 -4.348316276e+00 3.221232793e+00 1.92 -3.206917526e+00 -4.408313754e+00 2.568386666e+00 1.94 -3.159568835e+00 -4.458211241e+00 1.957711019e+00 1.96 -3.111197790e+00 -4.498773844e+00 1.386802474e+00 1.98 -3.061990909e+00 -4.530715271e+00 8.533910510e-01 2.00 -3.012117960e+00 -4.554701179e+00 3.553328034e-01 2.02 -2.961733305e+00 -4.571352312e+00 -1.093971307e-01 2.04 -2.910977125e+00 -4.581247427e+00 -5.427111002e-01 2.06 -2.859976556e+00 -4.584926041e+00 -9.464151497e-01 2.08 -2.808846739e+00 -4.582890993e+00 -1.322214885e+00 2.10 -2.757691789e+00 -4.575610845e+00 -1.671721017e+00 2.12 -2.706605681e+00 -4.563522121e+00 -1.996454599e+00 2.14 -2.655673078e+00 -4.547031410e+00 -2.297851976e+00 2.16 -2.604970091e+00 -4.526517326e+00 -2.577269462e+00 2.18 -2.554564975e+00 -4.502332343e+00 -2.835987756e+00 2.20 -2.504518778e+00 -4.474804513e+00 -3.075216122e+00 2.22 -2.428063362e+00 -4.444239070e+00 -3.296096331e+00 2.24 -2.301722335e+00 -4.410919932e+00 -3.499706389e+00 2.26 -2.131970173e+00 -4.375111103e+00 -3.687064063e+00 2.28 -1.926947822e+00 -4.337057990e+00 -3.859130204e+00 2.30 -1.696031249e+00 -4.296988627e+00 -4.016811897e+00 2.32 -1.449363373e+00 -4.255114822e+00 -4.160965431e+00 2.34 -1.197372046e+00 -4.211633235e+00 -4.292399104e+00 2.36 -9.502963592e-01 -4.166726380e+00 -4.411875882e+00 2.38 -7.177420762e-01 -4.120563562e+00 -4.520115902e+00 2.40 -5.082847317e-01 -4.073301756e+00 -4.617798841e+00 2.42 -3.291359224e-01 -4.025086428e+00 -4.705566156e+00 2.44 -1.858847644e-01 -3.976052302e+00 -4.784023197e+00 2.46 -8.232258033e-02 -3.926324076e+00 -4.853741207e+00 2.48 -2.035480035e-02 -3.876017094e+00 -4.915259208e+00 2.50 0.000000000e+00 -3.825237975e+00 -4.969085788e+00 2.52 0.000000000e+00 -3.774085194e+00 -5.015700784e+00 2.54 0.000000000e+00 -3.722649635e+00 -5.055556875e+00 2.56 0.000000000e+00 -3.671015099e+00 -5.089081089e+00 2.58 0.000000000e+00 -3.619258787e+00 -5.116676224e+00 2.60 0.000000000e+00 -3.567451744e+00 -5.138722190e+00 2.62 0.000000000e+00 -3.515659278e+00 -5.155577279e+00 2.64 0.000000000e+00 -3.463941354e+00 -5.167579366e+00 2.66 0.000000000e+00 -3.412352954e+00 -5.175047041e+00 2.68 0.000000000e+00 -3.360944422e+00 -5.178280680e+00 2.70 0.000000000e+00 -3.309761783e+00 -5.177563456e+00 2.72 0.000000000e+00 -3.258847040e+00 -5.173162296e+00 2.74 0.000000000e+00 -3.208238452e+00 -5.165328784e+00 2.76 0.000000000e+00 -3.157970797e+00 -5.154300012e+00 2.78 0.000000000e+00 -3.108075610e+00 -5.140299390e+00 2.80 0.000000000e+00 -3.058581416e+00 -5.123537404e+00 2.82 0.000000000e+00 -3.009513938e+00 -5.104212338e+00 2.84 0.000000000e+00 -2.960896297e+00 -5.082510953e+00 2.86 0.000000000e+00 -2.912749197e+00 -5.058609131e+00 2.88 0.000000000e+00 -2.865091096e+00 -5.032672477e+00 2.90 0.000000000e+00 -2.817938370e+00 -5.004856900e+00 2.92 0.000000000e+00 -2.771305461e+00 -4.975309148e+00 2.94 0.000000000e+00 -2.725205020e+00 -4.944167321e+00 2.96 0.000000000e+00 -2.679648037e+00 -4.911561360e+00 2.98 0.000000000e+00 -2.634643962e+00 -4.877613495e+00 3.00 0.000000000e+00 -2.590200824e+00 -4.842438685e+00 3.02 0.000000000e+00 -2.546325333e+00 -4.806145019e+00 3.04 0.000000000e+00 -2.503022981e+00 -4.768834105e+00 3.06 0.000000000e+00 -2.460298136e+00 -4.730601433e+00 3.08 0.000000000e+00 -2.418154128e+00 -4.691536719e+00 3.10 0.000000000e+00 -2.376593328e+00 -4.651724227e+00 3.12 0.000000000e+00 -2.335617227e+00 -4.611243080e+00 3.14 0.000000000e+00 -2.295226502e+00 -4.570167548e+00 3.16 0.000000000e+00 -2.255421085e+00 -4.528567320e+00 3.18 0.000000000e+00 -2.216200223e+00 -4.486507764e+00 3.20 0.000000000e+00 -2.162464362e+00 -4.444050173e+00 3.22 0.000000000e+00 -2.076814666e+00 -4.401251992e+00 3.24 0.000000000e+00 -1.962387562e+00 -4.358167039e+00 3.26 0.000000000e+00 -1.823180278e+00 -4.314845710e+00 3.28 0.000000000e+00 -1.663835103e+00 -4.271335171e+00 3.30 0.000000000e+00 -1.489470978e+00 -4.227679548e+00 3.32 0.000000000e+00 -1.305506089e+00 -4.183920091e+00 3.34 0.000000000e+00 -1.117477375e+00 -4.140095349e+00 3.36 0.000000000e+00 -9.308627297e-01 -4.096241313e+00 3.38 0.000000000e+00 -7.509113935e-01 -4.052391573e+00 3.40 0.000000000e+00 -5.824875735e-01 -4.008577448e+00 3.42 0.000000000e+00 -4.299317196e-01 -3.964828120e+00 3.44 0.000000000e+00 -2.969431789e-01 -3.921170757e+00 3.46 0.000000000e+00 -1.864871378e-01 -3.877630629e+00 3.48 0.000000000e+00 -1.007278949e-01 -3.834231217e+00 3.50 0.000000000e+00 -4.098960640e-02 -3.790994316e+00 3.52 0.000000000e+00 -7.744741492e-03 -3.747940138e+00 3.54 0.000000000e+00 0.000000000e+00 -3.705087396e+00 3.56 0.000000000e+00 0.000000000e+00 -3.662453398e+00 3.58 0.000000000e+00 0.000000000e+00 -3.620054128e+00 3.60 0.000000000e+00 0.000000000e+00 -3.577904322e+00 3.62 0.000000000e+00 0.000000000e+00 -3.536017541e+00 3.64 0.000000000e+00 0.000000000e+00 -3.494406245e+00 3.66 0.000000000e+00 0.000000000e+00 -3.453081854e+00 3.68 0.000000000e+00 0.000000000e+00 -3.412054809e+00 3.70 0.000000000e+00 0.000000000e+00 -3.371334636e+00 3.72 0.000000000e+00 0.000000000e+00 -3.330929996e+00 3.74 0.000000000e+00 0.000000000e+00 -3.290848738e+00 3.76 0.000000000e+00 0.000000000e+00 -3.251097949e+00 3.78 0.000000000e+00 0.000000000e+00 -3.211684001e+00 3.80 0.000000000e+00 0.000000000e+00 -3.172612590e+00 3.82 0.000000000e+00 0.000000000e+00 -3.133888786e+00 3.84 0.000000000e+00 0.000000000e+00 -3.095517063e+00 3.86 0.000000000e+00 0.000000000e+00 -3.057501341e+00 3.88 0.000000000e+00 0.000000000e+00 -3.019845018e+00 3.90 0.000000000e+00 0.000000000e+00 -2.982551005e+00 3.92 0.000000000e+00 0.000000000e+00 -2.945621754e+00 3.94 0.000000000e+00 0.000000000e+00 -2.909059291e+00 3.96 0.000000000e+00 0.000000000e+00 -2.872865238e+00 3.98 0.000000000e+00 0.000000000e+00 -2.837040845e+00 4.00 0.000000000e+00 0.000000000e+00 -2.801587009e+00 4.02 0.000000000e+00 0.000000000e+00 -2.766504301e+00 4.04 0.000000000e+00 0.000000000e+00 -2.731792985e+00 4.06 0.000000000e+00 0.000000000e+00 -2.697453040e+00 4.08 0.000000000e+00 0.000000000e+00 -2.663484178e+00 4.10 0.000000000e+00 0.000000000e+00 -2.629885863e+00 4.12 0.000000000e+00 0.000000000e+00 -2.596657329e+00 4.14 0.000000000e+00 0.000000000e+00 -2.563797595e+00 4.16 0.000000000e+00 0.000000000e+00 -2.531305479e+00 4.18 0.000000000e+00 0.000000000e+00 -2.499179615e+00 4.20 0.000000000e+00 0.000000000e+00 -2.467418465e+00 4.22 0.000000000e+00 0.000000000e+00 -2.436020330e+00 4.24 0.000000000e+00 0.000000000e+00 -2.404983366e+00 4.26 0.000000000e+00 0.000000000e+00 -2.374305592e+00 4.28 0.000000000e+00 0.000000000e+00 -2.343984903e+00 4.30 0.000000000e+00 0.000000000e+00 -2.314019076e+00 4.32 0.000000000e+00 0.000000000e+00 -2.284405785e+00 4.34 0.000000000e+00 0.000000000e+00 -2.255142604e+00 4.36 0.000000000e+00 0.000000000e+00 -2.226227020e+00 4.38 0.000000000e+00 0.000000000e+00 -2.197656438e+00 4.40 0.000000000e+00 0.000000000e+00 -2.169428191e+00 4.42 0.000000000e+00 0.000000000e+00 -2.141539542e+00 4.44 0.000000000e+00 0.000000000e+00 -2.113987696e+00 4.46 0.000000000e+00 0.000000000e+00 -2.086769803e+00 4.48 0.000000000e+00 0.000000000e+00 -2.059882965e+00 4.50 0.000000000e+00 0.000000000e+00 -2.033324240e+00 4.52 0.000000000e+00 0.000000000e+00 -2.007090649e+00 4.54 0.000000000e+00 0.000000000e+00 -1.981179178e+00 4.56 0.000000000e+00 0.000000000e+00 -1.955586784e+00 4.58 0.000000000e+00 0.000000000e+00 -1.930310401e+00 4.60 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