# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Chen-Y-Fang-J-Liu-L-et-al--W-Ta # implementation = 2019--Chen-Y--W-Ta--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 Ta Ta Ta W W W 0.02 2.995163932e+06 3.036268707e+06 3.075871503e+06 0.04 1.211947803e+06 1.228918122e+06 1.244109139e+06 0.06 6.701207241e+05 6.798353890e+05 6.877219823e+05 0.08 4.238333889e+05 4.302732249e+05 4.348890304e+05 0.10 2.892610495e+05 2.939183291e+05 2.967747870e+05 0.12 2.073944741e+05 2.109684110e+05 2.127732593e+05 0.14 1.539642535e+05 1.568298154e+05 1.579622207e+05 0.16 1.173264281e+05 1.197037249e+05 1.203859417e+05 0.18 9.126626528e+04 9.329307779e+04 9.366394579e+04 0.20 7.219733865e+04 7.396412836e+04 7.411454984e+04 0.22 5.792357949e+04 5.949196995e+04 5.948363686e+04 0.24 4.703678053e+04 4.845000792e+04 4.832599134e+04 0.26 3.860021008e+04 3.988936036e+04 3.968043015e+04 0.28 3.197195067e+04 3.315984543e+04 3.288840724e+04 0.30 2.670116555e+04 2.780486870e+04 2.748750347e+04 0.32 2.246459613e+04 2.349707796e+04 2.314622753e+04 0.34 1.902631078e+04 1.999757933e+04 1.962269246e+04 0.36 1.621143181e+04 1.712931813e+04 1.673764573e+04 0.38 1.388855319e+04 1.475926598e+04 1.435642284e+04 0.40 1.195771899e+04 1.278624265e+04 1.237661039e+04 0.42 1.034204949e+04 1.113243367e+04 1.071945398e+04 0.44 8.981811989e+03 9.737384997e+03 9.323775615e+03 0.46 7.830161425e+03 8.553689261e+03 8.141604993e+03 0.48 6.850040565e+03 7.543846759e+03 7.135000760e+03 0.50 6.011897564e+03 6.677954357e+03 6.273710410e+03 0.52 5.291987292e+03 5.931985657e+03 5.533429042e+03 0.54 4.671094675e+03 5.286498576e+03 4.894490967e+03 0.56 4.133566444e+03 4.725655220e+03 4.340877576e+03 0.58 3.666570557e+03 4.236472295e+03 3.859458630e+03 0.60 3.259525236e+03 3.808243245e+03 3.439407410e+03 0.62 2.903655468e+03 3.432089434e+03 3.071746520e+03 0.64 2.591646071e+03 3.100609068e+03 2.749000948e+03 0.66 2.317368452e+03 2.807600716e+03 2.464916829e+03 0.68 2.075664030e+03 2.547844177e+03 2.214217628e+03 0.70 1.862171501e+03 2.316925718e+03 1.992442226e+03 0.72 1.673188268e+03 2.111097880e+03 1.795803436e+03 0.74 1.505558640e+03 1.927166376e+03 1.621073579e+03 0.76 1.356583138e+03 1.762398347e+03 1.465491674e+03 0.78 1.223944549e+03 1.614447554e+03 1.326687765e+03 0.80 1.105647310e+03 1.481293068e+03 1.202620906e+03 0.82 9.999676090e+02 1.361188791e+03 1.091528092e+03 0.84 9.054120933e+02 1.252621690e+03 9.918820203e+02 0.86 8.206835593e+02 1.154277098e+03 9.023559871e+02 0.88 7.446523229e+02 1.065009750e+03 8.217945948e+02 0.90 6.763322297e+02 9.838195192e+02 7.491892115e+02 0.92 6.148604768e+02 9.098310133e+02 6.836573281e+02 0.94 5.594805767e+02 8.422763389e+02 6.244251314e+02 0.96 5.095279234e+02 7.804805052e+02 5.708127394e+02 0.98 4.644175227e+02 7.238490148e+02 5.222216504e+02 1.00 4.236110023e+02 6.717895911e+02 4.780554095e+02 1.02 3.812440419e+02 6.081179732e+02 4.219107299e+02 1.04 3.430797026e+02 5.512642745e+02 3.724789467e+02 1.06 3.087126639e+02 5.004519797e+02 3.289751820e+02 1.08 2.777589688e+02 4.549452492e+02 2.906559264e+02 1.10 2.498740161e+02 4.141025168e+02 2.568733449e+02 1.12 2.247485015e+02 3.773642520e+02 2.270628408e+02 1.14 2.021047776e+02 3.442423176e+02 2.007322412e+02 1.16 1.816935879e+02 3.143107125e+02 1.774523939e+02 1.18 1.632911396e+02 2.871975211e+02 1.568489900e+02 1.20 1.466964775e+02 2.625779111e+02 1.385954537e+02 1.22 1.317291300e+02 2.401680431e+02 1.224067590e+02 1.24 1.182269973e+02 2.197197736e+02 1.080340524e+02 1.26 1.060444592e+02 2.010160471e+02 9.525997697e+01 1.28 9.505067754e+01 1.838794502e+02 8.389460500e+01 1.30 8.512807450e+01 1.681793604e+02 7.377190015e+01 1.32 7.617096832e+01 1.537709918e+02 6.474664019e+01 1.34 6.808434998e+01 1.405251501e+02 5.669173960e+01 1.36 6.078278639e+01 1.283282565e+02 4.949592001e+01 1.38 5.418943700e+01 1.170803481e+02 4.306168294e+01 1.40 4.823517201e+01 1.066933363e+02 3.730354536e+01 1.42 4.285778180e+01 9.708949118e+01 3.214650371e+01 1.44 3.800126791e+01 8.820012124e+01 2.752469658e+01 1.46 3.361520740e+01 7.996442366e+01 2.338024015e+01 1.48 2.965418271e+01 7.232848244e+01 1.966221377e+01 1.50 2.607727042e+01 6.524439542e+01 1.632577622e+01 1.52 2.284758282e+01 5.866951340e+01 1.333139561e+01 1.54 1.993185665e+01 5.256577667e+01 1.064417802e+01 1.56 1.730008439e+01 4.689913645e+01 8.233282249e+00 1.58 1.492518338e+01 4.163905003e+01 6.071409341e+00 1.60 1.278269927e+01 3.675804032e+01 4.134357241e+00 1.62 1.085053986e+01 3.223131114e+01 2.400632148e+00 1.64 9.108736494e+00 2.803641133e+01 8.511092347e-01 1.66 7.539230017e+00 2.415294117e+01 -5.312636543e-01 1.68 6.125678871e+00 2.056229570e+01 -1.761724849e+00 1.70 4.853287009e+00 1.724744022e+01 -2.853925074e+00 1.72 3.708649638e+00 1.419271366e+01 -3.820125224e+00 1.74 2.679614974e+00 1.138365641e+01 -4.671369332e+00 1.76 1.755160386e+00 8.806859262e+00 -5.417635894e+00 1.78 9.252814827e-01 6.449830810e+00 -6.067970291e+00 1.80 1.808928359e-01 4.300880897e+00 -6.630600691e+00 1.82 -4.862608241e-01 2.349017978e+00 -7.113039493e+00 1.84 -1.083683992e+00 5.838585684e-01 -7.522172093e+00 1.86 -1.618201295e+00 -1.004452813e+00 -7.864334516e+00 1.88 -2.096020769e+00 -2.425314653e+00 -8.145381221e+00 1.90 -2.522790299e+00 -3.687731625e+00 -8.370744212e+00 1.92 -2.903647887e+00 -4.800371047e+00 -8.545484415e+00 1.94 -3.243266436e+00 -5.771613575e+00 -8.674336101e+00 1.96 -3.545893590e+00 -6.609598986e+00 -8.761745025e+00 1.98 -3.815387212e+00 -7.322267786e+00 -8.811900807e+00 2.00 -4.054975675e+00 -7.917079608e+00 -8.828448033e+00 2.02 -4.220867289e+00 -8.342997650e+00 -8.757085553e+00 2.04 -4.378234679e+00 -8.678475504e+00 -8.671376368e+00 2.06 -4.527850733e+00 -8.930031742e+00 -8.573751696e+00 2.08 -4.670170712e+00 -9.103969400e+00 -8.466301003e+00 2.10 -4.805601138e+00 -9.206708835e+00 -8.351074799e+00 2.12 -4.934497979e+00 -9.244796676e+00 -8.230069173e+00 2.14 -5.057165305e+00 -9.224913151e+00 -8.105207703e+00 2.16 -5.173854468e+00 -9.153876265e+00 -7.978320690e+00 2.18 -5.284763794e+00 -9.038641807e+00 -7.851121860e+00 2.20 -5.390038797e+00 -8.886309586e+00 -7.725182832e+00 2.22 -5.489772852e+00 -8.704096866e+00 -7.601905884e+00 2.24 -5.584008285e+00 -8.499285299e+00 -7.482495747e+00 2.26 -5.672737759e+00 -8.279155175e+00 -7.367931394e+00 2.28 -5.755905875e+00 -8.050887689e+00 -7.258938855e+00 2.30 -5.833410824e+00 -7.821427895e+00 -7.155966151e+00 2.32 -5.905105955e+00 -7.597303777e+00 -7.059161248e+00 2.34 -5.970801084e+00 -7.384402197e+00 -6.968353579e+00 2.36 -6.030263368e+00 -7.187711162e+00 -6.883039122e+00 2.38 -6.083217542e+00 -7.011048970e+00 -6.802368203e+00 2.40 -6.129345312e+00 -6.856811485e+00 -6.725134227e+00 2.42 -6.168336824e+00 -6.725742864e+00 -6.650237917e+00 2.44 -6.200063494e+00 -6.616730353e+00 -6.578282859e+00 2.46 -6.224445120e+00 -6.526889090e+00 -6.510449233e+00 2.48 -6.241400554e+00 -6.451672846e+00 -6.448059664e+00 2.50 -6.250847630e+00 -6.384998974e+00 -6.392571680e+00 2.52 -6.252949584e+00 -6.320541552e+00 -6.344998705e+00 2.54 -6.248854448e+00 -6.255800850e+00 -6.304115820e+00 2.56 -6.239955464e+00 -6.189346826e+00 -6.267986864e+00 2.58 -6.227644476e+00 -6.119743399e+00 -6.234506077e+00 2.60 -6.213311811e+00 -6.045546656e+00 -6.201403293e+00 2.62 -6.197852929e+00 -5.965807244e+00 -6.166747153e+00 2.64 -6.180191110e+00 -5.881580609e+00 -6.130439961e+00 2.66 -6.158761523e+00 -5.794411868e+00 -6.092746430e+00 2.68 -6.132005563e+00 -5.705829212e+00 -6.053811503e+00 2.70 -6.098371459e+00 -5.617341280e+00 -6.013671101e+00 2.72 -6.056783085e+00 -5.530262118e+00 -5.972323794e+00 2.74 -6.008045082e+00 -5.445191783e+00 -5.929956449e+00 2.76 -5.953439177e+00 -5.362530428e+00 -5.886805328e+00 2.78 -5.894256839e+00 -5.282647842e+00 -5.843099529e+00 2.80 -5.831800137e+00 -5.205881166e+00 -5.799060913e+00 2.82 -5.767194455e+00 -5.132482528e+00 -5.754854880e+00 2.84 -5.700822196e+00 -5.062467057e+00 -5.710442809e+00 2.86 -5.632883251e+00 -4.995761849e+00 -5.665729411e+00 2.88 -5.563582943e+00 -4.932255144e+00 -5.620611721e+00 2.90 -5.493132450e+00 -4.871795909e+00 -5.574978903e+00 2.92 -5.421749238e+00 -4.814193878e+00 -5.528712014e+00 2.94 -5.349657584e+00 -4.759220040e+00 -5.481683709e+00 2.96 -5.277089016e+00 -4.706607532e+00 -5.433757854e+00 2.98 -5.204282920e+00 -4.656052884e+00 -5.384789011e+00 3.00 -5.131486994e+00 -4.607217196e+00 -5.334621863e+00 3.02 -5.058928310e+00 -4.559712129e+00 -5.283105223e+00 3.04 -4.986725112e+00 -4.513054629e+00 -5.230139189e+00 3.06 -4.914976072e+00 -4.466714294e+00 -5.175637135e+00 3.08 -4.843790439e+00 -4.420130110e+00 -5.119511909e+00 3.10 -4.773288517e+00 -4.372709691e+00 -5.061675824e+00 3.12 -4.703564018e+00 -4.323924332e+00 -5.002040594e+00 3.14 -4.634564465e+00 -4.273603595e+00 -4.940517212e+00 3.16 -4.566195228e+00 -4.221669988e+00 -4.877015969e+00 3.18 -4.498355792e+00 -4.168045605e+00 -4.811446432e+00 3.20 -4.430939384e+00 -4.112653241e+00 -4.743717302e+00 3.22 -4.363856458e+00 -4.055453881e+00 -4.673774221e+00 3.24 -4.297105901e+00 -3.996564075e+00 -4.601713615e+00 3.26 -4.230703062e+00 -3.936138417e+00 -4.527668824e+00 3.28 -4.164655442e+00 -3.874332536e+00 -4.451771855e+00 3.30 -4.098962284e+00 -3.811301324e+00 -4.374153328e+00 3.32 -4.033614159e+00 -3.747202953e+00 -4.294952630e+00 3.34 -3.968592632e+00 -3.682203094e+00 -4.214349487e+00 3.36 -3.903869636e+00 -3.616470760e+00 -4.132535906e+00 3.38 -3.839406780e+00 -3.550174318e+00 -4.049707080e+00 3.40 -3.775155241e+00 -3.483483190e+00 -3.966061897e+00 3.42 -3.711046767e+00 -3.416549778e+00 -3.881786107e+00 3.44 -3.646967814e+00 -3.349459052e+00 -3.797003437e+00 3.46 -3.582784521e+00 -3.282280242e+00 -3.711826446e+00 3.48 -3.518348636e+00 -3.215081436e+00 -3.626372553e+00 3.50 -3.453497027e+00 -3.147933689e+00 -3.540765466e+00 3.52 -3.388091951e+00 -3.080905531e+00 -3.455136819e+00 3.54 -3.322147829e+00 -3.014069241e+00 -3.369624708e+00 3.56 -3.255721749e+00 -2.947495395e+00 -3.284377131e+00 3.58 -3.188869879e+00 -2.881255968e+00 -3.199552331e+00 3.60 -3.121652689e+00 -2.815425944e+00 -3.115318025e+00 3.62 -3.054124885e+00 -2.750067229e+00 -3.031849100e+00 3.64 -2.986329020e+00 -2.685213006e+00 -2.949294665e+00 3.66 -2.918301324e+00 -2.620883290e+00 -2.867816268e+00 3.68 -2.850085420e+00 -2.557100357e+00 -2.787587342e+00 3.70 -2.781721538e+00 -2.493894089e+00 -2.708808001e+00 3.72 -2.713260597e+00 -2.431279430e+00 -2.631653375e+00 3.74 -2.644747817e+00 -2.369262430e+00 -2.556170972e+00 3.76 -2.576242475e+00 -2.307848833e+00 -2.482356058e+00 3.78 -2.507798511e+00 -2.247030332e+00 -2.410222539e+00 3.80 -2.439480568e+00 -2.186819237e+00 -2.339762950e+00 3.82 -2.371365630e+00 -2.127229276e+00 -2.270979549e+00 3.84 -2.303533166e+00 -2.068238645e+00 -2.203870605e+00 3.86 -2.236098797e+00 -2.009856517e+00 -2.138395804e+00 3.88 -2.169161290e+00 -1.952107421e+00 -2.074553580e+00 3.90 -2.102833000e+00 -1.894962647e+00 -2.012338402e+00 3.92 -2.037254375e+00 -1.838440765e+00 -1.951682255e+00 3.94 -1.972459763e+00 -1.782600650e+00 -1.892584777e+00 3.96 -1.908488889e+00 -1.727476048e+00 -1.835064400e+00 3.98 -1.845435023e+00 -1.672996016e+00 -1.779026319e+00 4.00 -1.783349853e+00 -1.619275399e+00 -1.724386981e+00 4.02 -1.722173441e+00 -1.566448902e+00 -1.671190301e+00 4.04 -1.662013483e+00 -1.514495720e+00 -1.619469802e+00 4.06 -1.602993935e+00 -1.462001319e+00 -1.568976459e+00 4.08 -1.544880691e+00 -1.409650145e+00 -1.518430247e+00 4.10 -1.486458638e+00 -1.358680382e+00 -1.468691538e+00 4.12 -1.428992181e+00 -1.310026910e+00 -1.420694210e+00 4.14 -1.373723986e+00 -1.264368658e+00 -1.375133671e+00 4.16 -1.321551317e+00 -1.222970760e+00 -1.332487225e+00 4.18 -1.273131339e+00 -1.185237650e+00 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