# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Chen-Y-Li-Y-H-Gao-N-et-al--W-Re # implementation = 2018--Chen-Y--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 2022-12-14 r Re W Re Re W W 0.02 3.116403937e+06 3.157087695e+06 3.075485804e+06 0.04 1.260226235e+06 1.276165334e+06 1.243746671e+06 0.06 6.965234957e+05 7.050523604e+05 6.873770018e+05 0.08 4.404047535e+05 4.456095337e+05 4.345583913e+05 0.10 3.005141688e+05 3.039257373e+05 2.964566474e+05 0.12 2.154429883e+05 2.177781444e+05 2.124664510e+05 0.14 1.599409124e+05 1.615836948e+05 1.576659377e+05 0.16 1.218955784e+05 1.230711316e+05 1.200995836e+05 0.18 9.484326242e+04 9.569227097e+04 9.338703685e+04 0.20 7.505445080e+04 7.566906711e+04 7.384669524e+04 0.22 6.024588944e+04 6.068870004e+04 5.922449796e+04 0.24 4.895379451e+04 4.926854938e+04 4.807527071e+04 0.26 4.020472072e+04 4.042272297e+04 3.943786181e+04 0.28 3.333178755e+04 3.347587799e+04 3.265374995e+04 0.30 2.786677404e+04 2.795390146e+04 2.726053588e+04 0.32 2.347406749e+04 2.351699432e+04 2.292674449e+04 0.34 1.990880154e+04 1.991726326e+04 1.941050216e+04 0.36 1.698953636e+04 1.697104579e+04 1.653256746e+04 0.38 1.457997928e+04 1.454039461e+04 1.415828519e+04 0.40 1.257648976e+04 1.252042189e+04 1.218524982e+04 0.42 1.089937777e+04 1.083048667e+04 1.053471364e+04 0.44 9.486744438e+03 9.407957388e+03 9.145504411e+03 0.46 8.290058476e+03 8.203732736e+03 7.969656809e+03 0.48 7.270937993e+03 7.178983292e+03 6.969233841e+03 0.50 6.398781516e+03 6.302753237e+03 6.113986847e+03 0.52 5.649005476e+03 5.550176207e+03 5.379614356e+03 0.54 5.001719951e+03 4.901134908e+03 4.746453769e+03 0.56 4.440724607e+03 4.339244922e+03 4.198489286e+03 0.58 3.952740932e+03 3.851077734e+03 3.722593241e+03 0.60 3.526820468e+03 3.425561915e+03 3.307941306e+03 0.62 3.153885268e+03 3.053518134e+03 2.945558311e+03 0.64 2.826368472e+03 2.727295522e+03 2.627963014e+03 0.66 2.537931310e+03 2.440485350e+03 2.348888359e+03 0.68 2.283238814e+03 2.187694143e+03 2.103059776e+03 0.70 2.057780974e+03 1.964362757e+03 1.886018386e+03 0.72 1.857729284e+03 1.766621275e+03 1.693979174e+03 0.74 1.679821013e+03 1.591171952e+03 1.523716583e+03 0.76 1.521265344e+03 1.435194267e+03 1.372471711e+03 0.78 1.379666840e+03 1.296267528e+03 1.237876642e+03 0.80 1.252962730e+03 1.172307433e+03 1.117892439e+03 0.82 1.139371265e+03 1.061513848e+03 1.010758080e+03 0.84 1.037359411e+03 9.623276013e+02 9.149482230e+02 0.86 9.456032009e+02 8.733945830e+02 8.291381045e+02 0.88 8.629349102e+02 7.935357944e+02 7.521742515e+02 0.90 7.883349473e+02 7.217222485e+02 6.830499430e+02 0.92 7.209112183e+02 6.570538628e+02 6.208845685e+02 0.94 6.598815058e+02 5.987416384e+02 5.649062032e+02 0.96 6.045585405e+02 5.460925638e+02 5.144368451e+02 0.98 5.543373103e+02 4.984967823e+02 4.688798650e+02 1.00 5.086845086e+02 4.553986798e+02 4.277049327e+02 1.02 4.669217091e+02 4.083254321e+02 3.882803816e+02 1.04 4.282862407e+02 3.660837649e+02 3.523037384e+02 1.06 3.925549784e+02 3.281824859e+02 3.194830100e+02 1.08 3.595205088e+02 2.941665642e+02 2.895469510e+02 1.10 3.289897906e+02 2.636293313e+02 2.622473221e+02 1.12 3.007831627e+02 2.362073158e+02 2.373569503e+02 1.14 2.747334239e+02 2.115756287e+02 2.146679537e+02 1.16 2.506849795e+02 1.894438433e+02 1.939901169e+02 1.18 2.284930481e+02 1.695523152e+02 1.751494027e+02 1.20 2.080229252e+02 1.516688951e+02 1.579865903e+02 1.22 1.891492982e+02 1.355859951e+02 1.423560275e+02 1.24 1.717556097e+02 1.211179664e+02 1.281244889e+02 1.26 1.557334640e+02 1.080987597e+02 1.151701286e+02 1.28 1.409820759e+02 9.637983477e+01 1.033815226e+02 1.30 1.274077554e+02 8.582829361e+01 9.265679052e+01 1.32 1.149234288e+02 7.632521383e+01 8.290279114e+01 1.34 1.034481912e+02 6.776415995e+01 7.403438578e+01 1.36 9.290688882e+01 6.004985397e+01 6.597376303e+01 1.38 8.322972994e+01 5.309698812e+01 5.864982013e+01 1.40 7.435192044e+01 4.682916448e+01 5.199759619e+01 1.42 6.621332389e+01 4.117794796e+01 4.595775277e+01 1.44 5.875814364e+01 3.608202043e+01 4.047609794e+01 1.46 5.193462545e+01 3.148642520e+01 3.550315012e+01 1.48 4.569477947e+01 2.734189212e+01 3.099373843e+01 1.50 3.999411991e+01 2.360423477e+01 2.690663644e+01 1.52 3.479142158e+01 2.023381187e+01 2.320422653e+01 1.54 3.004849174e+01 1.719504612e+01 1.985219238e+01 1.56 2.572995669e+01 1.445599437e+01 1.681923709e+01 1.58 2.180306175e+01 1.198796345e+01 1.407682497e+01 1.60 1.823748399e+01 9.765167005e+00 1.159894491e+01 1.62 1.500515683e+01 7.764418698e+00 9.361893518e+00 1.64 1.208010569e+01 5.964858131e+00 7.344076505e+00 1.66 9.438294145e+00 4.347705810e+00 5.525826630e+00 1.68 7.057479709e+00 2.896044135e+00 3.889236944e+00 1.70 4.917078881e+00 1.594621620e+00 2.418007999e+00 1.72 2.998040729e+00 4.296778622e-01 1.097307880e+00 1.74 1.282728555e+00 -6.112129467e-01 -8.635603972e-02 1.76 -2.451908442e-01 -1.539281940e+00 -1.145254579e+00 1.78 -1.600850779e+00 -2.364690685e+00 -2.090544379e+00 1.80 -2.798281538e+00 -3.096643057e+00 -2.932366525e+00 1.82 -3.850500914e+00 -3.743485269e+00 -3.679936904e+00 1.84 -4.769598710e+00 -4.312795307e+00 -4.341629016e+00 1.86 -5.566815561e+00 -4.811462894e+00 -4.925049884e+00 1.88 -6.252616319e+00 -5.245760955e+00 -5.437109651e+00 1.90 -6.836758241e+00 -5.621409479e+00 -5.884085424e+00 1.92 -7.328354166e+00 -5.943632555e+00 -6.271679869e+00 1.94 -7.735930804e+00 -6.217209276e+00 -6.605075026e+00 1.96 -8.067482234e+00 -6.446519136e+00 -6.888981787e+00 1.98 -8.330518608e+00 -6.635582458e+00 -7.127685429e+00 2.00 -8.532111767e+00 -6.787905084e+00 -7.325042560e+00 2.02 -8.679643623e+00 -6.865116603e+00 -7.473796387e+00 2.04 -8.778982530e+00 -6.926797660e+00 -7.589125327e+00 2.06 -8.835259457e+00 -6.974032349e+00 -7.673159647e+00 2.08 -8.853442454e+00 -7.007706516e+00 -7.728014021e+00 2.10 -8.838492831e+00 -7.028696858e+00 -7.755836427e+00 2.12 -8.795346859e+00 -7.037868179e+00 -7.758812482e+00 2.14 -8.728892942e+00 -7.036070208e+00 -7.739170347e+00 2.16 -8.643942559e+00 -7.024133943e+00 -7.699186282e+00 2.18 -8.545130488e+00 -7.002867482e+00 -7.641190904e+00 2.20 -8.436848375e+00 -6.973051311e+00 -7.567576187e+00 2.22 -8.323294901e+00 -6.935433011e+00 -7.480803256e+00 2.24 -8.208440792e+00 -6.890721368e+00 -7.383410953e+00 2.26 -8.095986293e+00 -6.839579879e+00 -7.278025144e+00 2.28 -7.989321291e+00 -6.782619644e+00 -7.167368618e+00 2.30 -7.891492786e+00 -6.720391665e+00 -7.054271344e+00 2.32 -7.805200694e+00 -6.653378565e+00 -6.941680676e+00 2.34 -7.732775556e+00 -6.581985746e+00 -6.832670881e+00 2.36 -7.676159050e+00 -6.506532017e+00 -6.730451089e+00 2.38 -7.636873233e+00 -6.427239668e+00 -6.638370409e+00 2.40 -7.616007693e+00 -6.344223969e+00 -6.559918584e+00 2.42 -7.612883956e+00 -6.257805584e+00 -6.497388248e+00 2.44 -7.621939645e+00 -6.169591604e+00 -6.447794986e+00 2.46 -7.636538685e+00 -6.081715556e+00 -6.406733035e+00 2.48 -7.649855610e+00 -5.996546074e+00 -6.369674912e+00 2.50 -7.654863835e+00 -5.916675834e+00 -6.331958458e+00 2.52 -7.646251551e+00 -5.844362158e+00 -6.289951402e+00 2.54 -7.624982413e+00 -5.779758757e+00 -6.244564358e+00 2.56 -7.593360482e+00 -5.722238161e+00 -6.197714180e+00 2.58 -7.553696329e+00 -5.670887760e+00 -6.151150169e+00 2.60 -7.508314439e+00 -5.624522305e+00 -6.106460681e+00 2.62 -7.459107932e+00 -5.581804888e+00 -6.064741544e+00 2.64 -7.406596825e+00 -5.541574149e+00 -6.025583787e+00 2.66 -7.351031263e+00 -5.502569929e+00 -5.988110675e+00 2.68 -7.292662779e+00 -5.463357682e+00 -5.951331299e+00 2.70 -7.231742755e+00 -5.422347160e+00 -5.914150652e+00 2.72 -7.168483946e+00 -5.378133832e+00 -5.875619134e+00 2.74 -7.103070528e+00 -5.330546070e+00 -5.835694147e+00 2.76 -7.035690295e+00 -5.279732768e+00 -5.794563917e+00 2.78 -6.966567817e+00 -5.225843035e+00 -5.752411884e+00 2.80 -6.896035761e+00 -5.169026221e+00 -5.709416571e+00 2.82 -6.824398926e+00 -5.109444295e+00 -5.665712489e+00 2.84 -6.751799849e+00 -5.047308932e+00 -5.621273105e+00 2.86 -6.678276046e+00 -4.982844495e+00 -5.576027530e+00 2.88 -6.603825637e+00 -4.916275718e+00 -5.529899276e+00 2.90 -6.528449604e+00 -4.847827750e+00 -5.482806008e+00 2.92 -6.452152491e+00 -4.777728491e+00 -5.434659263e+00 2.94 -6.374942702e+00 -4.706215823e+00 -5.385364116e+00 2.96 -6.296832818e+00 -4.633531323e+00 -5.334818776e+00 2.98 -6.217847131e+00 -4.559918194e+00 -5.282914118e+00 3.00 -6.138043553e+00 -4.485621437e+00 -5.229533149e+00 3.02 -6.057478824e+00 -4.410852663e+00 -5.174563290e+00 3.04 -5.976171015e+00 -4.335684174e+00 -5.117937658e+00 3.06 -5.894101133e+00 -4.260155327e+00 -5.059601504e+00 3.08 -5.811232170e+00 -4.184308164e+00 -4.999500056e+00 3.10 -5.727533796e+00 -4.108187713e+00 -4.937578551e+00 3.12 -5.642970140e+00 -4.031842296e+00 -4.873782251e+00 3.14 -5.557456878e+00 -3.955323881e+00 -4.808056453e+00 3.16 -5.470896838e+00 -3.878688478e+00 -4.740346451e+00 3.18 -5.383192883e+00 -3.801996590e+00 -4.670597564e+00 3.20 -5.294247972e+00 -3.725313711e+00 -4.598755178e+00 3.22 -5.204011457e+00 -3.648702350e+00 -4.524799498e+00 3.24 -5.112572757e+00 -3.572196021e+00 -4.448849647e+00 3.26 -5.020064611e+00 -3.495823774e+00 -4.371059479e+00 3.28 -4.926635097e+00 -3.419619131e+00 -4.291582982e+00 3.30 -4.832432905e+00 -3.343620788e+00 -4.210574366e+00 3.32 -4.737616540e+00 -3.267873296e+00 -4.128193081e+00 3.34 -4.642368309e+00 -3.192426818e+00 -4.044619721e+00 3.36 -4.546874096e+00 -3.117338534e+00 -3.960042501e+00 3.38 -4.451319767e+00 -3.042674349e+00 -3.874652853e+00 3.40 -4.355891129e+00 -2.968507298e+00 -3.788645353e+00 3.42 -4.260751208e+00 -2.894921576e+00 -3.702201427e+00 3.44 -4.165996215e+00 -2.822017633e+00 -3.615440183e+00 3.46 -4.071716780e+00 -2.749905503e+00 -3.528468759e+00 3.48 -3.978011061e+00 -2.678712964e+00 -3.441399015e+00 3.50 -3.884977479e+00 -2.608576120e+00 -3.354349730e+00 3.52 -3.792714286e+00 -2.539629549e+00 -3.267446382e+00 3.54 -3.701319517e+00 -2.471915012e+00 -3.180821084e+00 3.56 -3.610890952e+00 -2.405463854e+00 -3.094616909e+00 3.58 -3.521526074e+00 -2.340295053e+00 -3.008984406e+00 3.60 -3.433322063e+00 -2.276446404e+00 -2.924086598e+00 3.62 -3.346363167e+00 -2.213943660e+00 -2.840090500e+00 3.64 -3.260695956e+00 -2.152841659e+00 -2.757137561e+00 3.66 -3.176352436e+00 -2.093210576e+00 -2.675381261e+00 3.68 -3.093354041e+00 -2.035089933e+00 -2.594985471e+00 3.70 -3.011721169e+00 -1.978550708e+00 -2.516144071e+00 3.72 -2.931465853e+00 -1.923673421e+00 -2.439024494e+00 3.74 -2.852582403e+00 -1.870484813e+00 -2.363673659e+00 3.76 -2.775061365e+00 -1.819050342e+00 -2.290093633e+00 3.78 -2.698889598e+00 -1.769456596e+00 -2.218285728e+00 3.80 -2.624057315e+00 -1.721784786e+00 -2.148269429e+00 3.82 -2.550543360e+00 -1.675997531e+00 -2.080020993e+00 3.84 -2.478321277e+00 -1.632075201e+00 -2.013544882e+00 3.86 -2.407352553e+00 -1.590005542e+00 -1.948839554e+00 3.88 -2.337606805e+00 -1.549754037e+00 -1.885840958e+00 3.90 -2.269037745e+00 -1.511263002e+00 -1.824560532e+00 3.92 -2.201614891e+00 -1.474288830e+00 -1.765023969e+00 3.94 -2.135280334e+00 -1.438089581e+00 -1.707098078e+00 3.96 -2.070000201e+00 -1.402868033e+00 -1.650761566e+00 3.98 -2.005713431e+00 -1.368815494e+00 -1.596077178e+00 4.00 -1.942357308e+00 -1.336003485e+00 -1.543101878e+00 4.02 -1.879905885e+00 -1.304413937e+00 -1.490897915e+00 4.04 -1.818276629e+00 -1.273957308e+00 -1.439077685e+00 4.06 -1.757453391e+00 -1.244501987e+00 -1.388871887e+00 4.08 -1.697465908e+00 -1.215894552e+00 -1.341145355e+00 4.10 -1.638168764e+00 -1.188173766e+00 -1.296463323e+00 4.12 -1.579545850e+00 -1.161658491e+00 -1.255212716e+00 4.14 -1.521708552e+00 -1.135555164e+00 -1.218667149e+00 4.16 -1.464481668e+00 -1.109004286e+00 -1.184848893e+00 4.18 -1.406238781e+00 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