# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--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 2022-12-14 r W W Ta W He W He He He Ta Ta Ta 0.02 3.075950124e+06 3.036345884e+06 8.877730953e+04 2.570705355e+03 8.761027927e+04 2.995239690e+06 0.04 1.244232988e+06 1.229040127e+06 3.775315712e+04 1.157007095e+03 3.726784162e+04 1.212067991e+06 0.06 6.878301030e+05 6.799419703e+05 2.174626506e+04 6.993166963e+02 2.147196992e+04 6.702257876e+05 0.08 4.349788235e+05 4.303617704e+05 1.426016561e+04 4.784155429e+02 1.408331869e+04 4.239207040e+05 0.10 2.968493384e+05 2.939918631e+05 1.006427060e+04 3.509069900e+02 9.941417069e+03 2.893335797e+05 0.12 2.128356091e+05 2.110299229e+05 7.449739795e+03 2.692653575e+02 7.360172095e+03 2.074551593e+05 0.14 1.580147434e+05 1.568816427e+05 5.702425681e+03 2.132946370e+02 5.634873857e+03 1.540153946e+05 0.16 1.204304508e+05 1.197476533e+05 4.475160516e+03 1.730078813e+02 4.422912307e+03 1.173697833e+05 0.18 9.370184960e+04 9.333049425e+04 3.580653350e+03 1.429298391e+02 3.539441629e+03 9.130320059e+04 0.20 7.414696584e+04 7.399613348e+04 2.909790356e+03 1.198242299e+02 2.876765933e+03 7.222893804e+04 0.22 5.951146703e+04 5.951945222e+04 2.395117123e+03 1.016648011e+02 2.368303880e+03 5.795071818e+04 0.24 4.834997244e+04 4.847369321e+04 1.992919241e+03 8.712360126e+01 1.970904715e+03 4.706017363e+04 0.26 3.970116870e+04 3.990984632e+04 1.673762166e+03 7.529728039e+01 1.655511911e+03 3.862044652e+04 0.28 3.290640508e+04 3.317762669e+04 1.417191952e+03 6.555193958e+01 1.401933036e+03 3.198951795e+04 0.30 2.750317733e+04 2.782035608e+04 1.208616858e+03 5.743089139e+01 1.195761956e+03 2.671646865e+04 0.32 2.315992442e+04 2.351061363e+04 1.037394183e+03 5.059759315e+01 1.026490553e+03 2.247797247e+04 0.34 1.963470205e+04 2.000944898e+04 8.956138529e+02 4.479912290e+01 8.863081230e+02 1.903804212e+04 0.36 1.674821038e+04 1.713976085e+04 7.773007763e+02 3.984210819e+01 7.693140922e+02 1.622175402e+04 0.38 1.436574585e+04 1.476848237e+04 6.778775926e+02 3.557645009e+01 6.709877386e+02 1.389766418e+04 0.40 1.238486275e+04 1.279440144e+04 5.937942223e+02 3.188406560e+01 5.878225449e+02 1.196578529e+04 0.42 1.072677987e+04 1.113967719e+04 5.222671346e+02 2.867094233e+01 5.170688402e+02 1.034921157e+04 0.44 9.330297004e+03 9.743833655e+03 4.610924843e+02 2.586142784e+01 4.565493484e+02 8.988188732e+03 0.46 8.147425361e+03 8.559445229e+03 4.085100305e+02 2.339405740e+01 4.045248569e+02 7.835853710e+03 0.48 7.140208203e+03 7.548997030e+03 3.631026161e+02 2.121845969e+01 3.595949838e+02 6.855134296e+03 0.50 6.278380172e+03 6.682573245e+03 3.237209682e+02 1.929303065e+01 3.206239365e+02 6.016466136e+03 0.52 5.537625618e+03 5.936136866e+03 2.894267965e+02 1.758316277e+01 2.866843310e+02 5.296093627e+03 0.54 4.898269832e+03 5.290236905e+03 2.594492925e+02 1.605988186e+01 2.570142393e+02 4.674792904e+03 0.56 4.344286617e+03 4.729027975e+03 2.331515625e+02 1.469878624e+01 2.309840420e+02 4.136903302e+03 0.58 3.862539326e+03 4.239520459e+03 2.100045064e+02 1.347921349e+01 2.080706315e+02 3.669586534e+03 0.60 3.442195822e+03 3.811002446e+03 1.895663297e+02 1.238357994e+01 1.878371766e+02 3.262255533e+03 0.62 3.074274100e+03 3.434590750e+03 1.714663609e+02 1.139685275e+01 1.699171376e+02 2.906130795e+03 0.64 2.751295224e+03 3.102879701e+03 1.553921826e+02 1.050612489e+01 1.540015539e+02 2.593893307e+03 0.66 2.467001972e+03 2.809664551e+03 1.410793361e+02 9.700270376e+00 1.398288720e+02 2.319411200e+03 0.68 2.216114926e+03 2.549722253e+03 1.283030360e+02 8.969662872e+00 1.271767594e+02 2.077523080e+03 0.70 1.994170485e+03 2.318636620e+03 1.168714676e+02 8.305944610e+00 1.158554807e+02 1.863865221e+03 0.72 1.797379317e+03 2.112658074e+03 1.066203355e+02 7.701835519e+00 1.057025111e+02 1.674732932e+03 0.74 1.622511880e+03 1.928590489e+03 9.740841023e+01 7.150974773e+00 9.657813431e+01 1.506968705e+03 0.76 1.466805574e+03 1.763699405e+03 8.911387249e+01 6.647788583e+00 8.836182880e+01 1.357871479e+03 0.78 1.327889028e+03 1.615637183e+03 8.163129904e+01 6.187379387e+00 8.094928884e+01 1.225122657e+03 0.80 1.203720053e+03 1.482381670e+03 7.487926343e+01 5.765432583e+00 7.424565594e+01 1.106725468e+03 0.82 1.092534556e+03 1.362185690e+03 7.064159799e+01 5.378137691e+00 6.732378860e+01 1.000955035e+03 0.84 9.928042721e+02 1.253535262e+03 6.662972901e+01 5.022121486e+00 6.102681943e+01 9.063170659e+02 0.86 9.032016478e+02 1.155114876e+03 6.282326787e+01 4.694391056e+00 5.530299450e+01 8.215135272e+02 0.88 8.225705316e+02 1.065778523e+03 5.921242551e+01 4.392285163e+00 5.010120357e+01 7.454139992e+02 0.90 7.499016216e+02 9.845254161e+02 5.578789036e+01 4.113432565e+00 4.537484417e+01 6.770316733e+02 0.92 6.843118118e+02 9.104795716e+02 5.254080140e+01 3.855716182e+00 4.108142382e+01 6.155031637e+02 0.94 6.250267557e+02 8.428725694e+02 4.946272297e+01 3.617242216e+00 3.718219785e+01 5.600714622e+02 0.96 5.713660943e+02 7.810289474e+02 4.654562121e+01 3.396313452e+00 3.364183948e+01 5.100714969e+02 0.98 5.227308983e+02 7.243537856e+02 4.378184205e+01 3.191406125e+00 3.042813919e+01 4.649178561e+02 1.00 4.785242110e+02 6.722543113e+02 4.116409061e+01 3.001350615e+00 2.751173084e+01 4.240717249e+02 1.02 4.223153096e+02 6.085191526e+02 3.868541189e+01 2.870196389e+00 2.486584202e+01 3.816526922e+02 1.04 3.728280544e+02 5.516105557e+02 3.633917275e+01 2.739518657e+00 2.246606646e+01 3.434420747e+02 1.06 3.292764569e+02 5.007509099e+02 3.411904501e+01 2.609486918e+00 2.029015658e+01 3.090339615e+02 1.08 2.909159503e+02 4.552033327e+02 3.201898963e+01 2.480468350e+00 1.831783422e+01 2.780438117e+02 1.10 2.570977891e+02 4.143253592e+02 3.003324192e+01 2.352824055e+00 1.653061812e+01 2.501265054e+02 1.12 2.272565925e+02 3.775566855e+02 2.815629758e+01 2.226906079e+00 1.491166650e+01 2.249722782e+02 1.14 2.008995127e+02 3.444085078e+02 2.638289978e+01 2.103054505e+00 1.344563345e+01 2.023030737e+02 1.16 1.775968159e+02 3.144542510e+02 2.470802689e+01 1.981594675e+00 1.211853792e+01 1.818692727e+02 1.18 1.569736925e+02 2.873215048e+02 2.312688105e+01 1.862834559e+00 1.091764415e+01 1.634467600e+02 1.20 1.387031355e+02 2.626850110e+02 2.163487745e+01 1.746998627e+00 9.831352552e+00 1.468342947e+02 1.22 1.224997471e+02 2.402605631e+02 2.022763420e+01 1.607718248e+00 8.849100121e+00 1.318511508e+02 1.24 1.081143539e+02 2.197997011e+02 1.890096287e+01 1.479082353e+00 7.961269535e+00 1.183350033e+02 1.26 9.532932327e+01 2.010850970e+02 1.765085961e+01 1.360354415e+00 7.159106167e+00 1.061400320e+02 1.28 8.395448961e+01 1.839391024e+02 1.647349672e+01 1.250793417e+00 6.434642331e+00 9.513522075e+01 1.30 7.382361183e+01 1.682308921e+02 1.536314367e+01 1.149713120e+00 5.780963019e+00 8.520283422e+01 1.32 6.479129116e+01 1.538155057e+02 1.393444879e+01 1.056477986e+00 5.258678370e+00 7.623705057e+01 1.34 5.673028987e+01 1.405635981e+02 1.264407801e+01 9.704993907e-01 4.793537320e+00 6.814273648e+01 1.36 4.952919836e+01 1.283614609e+02 1.148521628e+01 8.912321055e-01 4.381225817e+00 6.083434852e+01 1.38 4.309040498e+01 1.171090188e+02 1.044897822e+01 8.181710531e-01 4.017764601e+00 5.423494818e+01 1.40 3.732832909e+01 1.067180868e+02 9.526478432e+00 7.508483057e-01 3.699174410e+00 4.827531871e+01 1.42 3.216788293e+01 9.711085149e+01 8.708831514e+00 6.888303190e-01 3.421475981e+00 4.289317329e+01 1.44 2.754313247e+01 8.821854940e+01 7.987152072e+00 6.317153817e-01 3.180690053e+00 3.803244494e+01 1.46 2.339613118e+01 7.998031560e+01 7.352554709e+00 5.791312667e-01 2.972837364e+00 3.364264987e+01 1.48 1.967590431e+01 7.234218042e+01 6.796154031e+00 5.307330669e-01 2.793938652e+00 2.967831650e+01 1.50 1.633756394e+01 6.525619541e+01 6.309064640e+00 4.862011999e-01 2.640014655e+00 2.609847351e+01 1.52 1.334153785e+01 5.867967134e+01 5.882401141e+00 4.452395688e-01 2.507086110e+00 2.286619059e+01 1.54 1.065289728e+01 5.257451397e+01 5.507278137e+00 4.075738642e-01 2.391173757e+00 1.994816672e+01 1.56 8.240770966e+00 4.690664462e+01 5.174810231e+00 3.729499954e-01 2.288298333e+00 1.731436080e+01 1.58 6.077833957e+00 4.164549482e+01 4.876112028e+00 3.411326398e-01 2.194480576e+00 1.493766044e+01 1.60 4.139861739e+00 3.676356515e+01 4.602298131e+00 3.119038996e-01 2.105741225e+00 1.279358481e+01 1.62 2.405341106e+00 3.223604015e+01 4.345720201e+00 2.850620573e-01 2.018758166e+00 1.086001827e+01 1.64 8.551304494e-01 2.804045199e+01 4.103678087e+00 2.604204207e-01 1.932837865e+00 9.116971307e+00 1.66 -5.278368910e-01 2.415638653e+01 3.874708678e+00 2.378062507e-01 1.847943930e+00 7.546366281e+00 1.68 -1.758811791e+00 2.056522632e+01 3.657348866e+00 2.170597651e-01 1.764039968e+00 6.131845210e+00 1.70 -2.851455827e+00 1.724992587e+01 3.450135539e+00 1.980332117e-01 1.681089585e+00 4.858597470e+00 1.72 -3.818039281e+00 1.419481477e+01 3.251605589e+00 1.805900064e-01 1.599056389e+00 3.713205328e+00 1.74 -4.669614312e+00 1.138542532e+01 3.060295905e+00 1.646039305e-01 1.517903985e+00 2.683505512e+00 1.76 -5.416166444e+00 8.808341307e+00 2.874743377e+00 1.499583835e-01 1.437595982e+00 1.758465193e+00 1.78 -6.066747146e+00 6.451065257e+00 2.693484895e+00 1.365456875e-01 1.358095986e+00 9.280709295e-01 1.80 -6.629589855e+00 4.301901764e+00 2.515057349e+00 1.242664387e-01 1.279367604e+00 1.832292578e-01 1.82 -7.112211534e+00 2.349854729e+00 2.338470725e+00 1.130289041e-01 1.201476283e+00 -4.843222232e-01 1.84 -7.521501532e+00 5.845367289e-01 2.164627374e+00 1.027484593e-01 1.124894828e+00 -1.082094338e+00 1.86 -7.863799296e+00 -1.003911138e+00 1.994902737e+00 9.334706493e-02 1.050197880e+00 -1.616917329e+00 1.88 -8.144962251e+00 -2.424890320e+00 1.830672255e+00 8.475277988e-02 9.779600828e-01 -2.095004221e+00 1.90 -8.370424974e+00 -3.687408059e+00 1.673311369e+00 7.689930771e-02 9.087560794e-01 -2.522007318e+00 1.92 -8.545250616e+00 -4.800133898e+00 1.524195518e+00 6.972557506e-02 8.431605124e-01 -2.903068550e+00 1.94 -8.674175381e+00 -5.771450425e+00 1.384700144e+00 6.317533954e-02 7.817480246e-01 -3.242864300e+00 1.96 -8.761646696e+00 -6.609499092e+00 1.256200687e+00 5.719682529e-02 7.250932588e-01 -3.545645303e+00 1.98 -8.811855631e+00 -7.322221854e+00 1.140072587e+00 5.174238439e-02 6.737708578e-01 -3.815272161e+00 2.00 -8.828447833e+00 -7.917079404e+00 1.037691286e+00 4.676818242e-02 6.283554648e-01 -4.054975160e+00 2.02 -8.757085553e+00 -8.342997650e+00 9.499540830e-01 4.223390663e-02 5.892195049e-01 -4.220867289e+00 2.04 -8.671376368e+00 -8.678475504e+00 8.758457371e-01 3.810249515e-02 5.559265449e-01 -4.378234679e+00 2.06 -8.573751696e+00 -8.930031742e+00 8.138728731e-01 3.433988590e-02 5.278379371e-01 -4.527850733e+00 2.08 -8.466301003e+00 -9.103969400e+00 7.625421166e-01 3.091478387e-02 5.043150339e-01 -4.670170712e+00 2.10 -8.351074799e+00 -9.206708835e+00 7.203600929e-01 2.779844549e-02 4.847191878e-01 -4.805601138e+00 2.12 -8.230069173e+00 -9.244796676e+00 6.858334274e-01 2.496447895e-02 4.684117511e-01 -4.934497979e+00 2.14 -8.105207703e+00 -9.224913151e+00 6.574687457e-01 2.238865943e-02 4.547540765e-01 -5.057165305e+00 2.16 -7.978320690e+00 -9.153876265e+00 6.337726730e-01 2.004875804e-02 4.431075164e-01 -5.173854468e+00 2.18 -7.851121860e+00 -9.038641807e+00 6.132518350e-01 1.792438378e-02 4.328334233e-01 -5.284763794e+00 2.20 -7.725182832e+00 -8.886309586e+00 5.944128566e-01 1.599683729e-02 4.232931493e-01 -5.390038797e+00 2.22 -7.601905884e+00 -8.704096866e+00 5.760087664e-01 1.424897584e-02 4.139541969e-01 -5.489772852e+00 2.24 -7.482495747e+00 -8.499285299e+00 5.577781896e-01 1.266508860e-02 4.047086599e-01 -5.584008285e+00 2.26 -7.367931394e+00 -8.279155175e+00 5.397061506e-01 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