# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Zhou-X-W-Ward-D-K-Foster-M-E--Al-Cu-H # implementation = 2018--Zhou-X-W--Al-Cu-H--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 Al Al Al Cu Al H Cu Cu Cu H H H 0.02 2.507920754e+01 2.481650542e+01 4.220446237e+02 1.988386338e+02 2.062160447e+02 2.041293013e+02 0.04 2.507920754e+01 2.481650542e+01 4.220446237e+02 1.988386338e+02 2.062160447e+02 2.041293013e+02 0.06 2.507920754e+01 2.481650542e+01 4.220446237e+02 1.988386338e+02 2.062160447e+02 2.041293013e+02 0.08 2.507920754e+01 2.481650542e+01 4.220446237e+02 1.988386338e+02 2.062160447e+02 2.041293013e+02 0.10 2.497863799e+01 2.472614776e+01 4.205964298e+02 1.979385522e+02 2.057629773e+02 2.035755709e+02 0.12 2.034727623e+01 2.014676833e+01 3.189171105e+02 1.547352764e+02 1.571647625e+02 1.444532689e+02 0.14 1.694747732e+01 1.678935038e+01 2.509264057e+02 1.248788252e+02 1.243983005e+02 1.059630033e+02 0.16 1.438875566e+01 1.426109986e+01 2.033377166e+02 1.035047964e+02 1.012166072e+02 7.967665347e+01 0.18 1.239508971e+01 1.229025365e+01 1.685092515e+02 8.755170457e+01 8.409748630e+01 6.095174285e+01 0.20 1.079930791e+01 1.071212214e+01 1.421223488e+02 7.525344586e+01 7.102759315e+01 4.717620669e+01 0.22 9.494212782e+00 9.421044148e+00 1.215709507e+02 6.552474945e+01 6.078004269e+01 3.678206840e+01 0.24 8.407887861e+00 8.346100236e+00 1.051988422e+02 5.766458441e+01 5.256843580e+01 2.877875419e+01 0.26 7.490282809e+00 7.437912741e+00 9.190831820e+01 5.120140933e+01 4.586762186e+01 2.251402526e+01 0.28 6.705490144e+00 6.661042494e+00 8.094610354e+01 4.580723653e+01 4.031480671e+01 1.754347523e+01 0.30 6.027080906e+00 5.989394901e+00 7.177993922e+01 4.124740040e+01 3.565209616e+01 1.355547701e+01 0.32 5.435171776e+00 5.403331483e+00 6.402422088e+01 3.734991020e+01 3.169163984e+01 1.032609512e+01 0.34 4.914518921e+00 4.887790665e+00 5.739350049e+01 3.398605984e+01 2.829369576e+01 7.690978559e+00 0.36 4.453240536e+00 4.431028620e+00 5.167245711e+01 3.105776914e+01 2.535238312e+01 5.527272008e+00 0.38 4.041939737e+00 4.023754648e+00 4.669595502e+01 2.848909116e+01 2.278616943e+01 3.741647465e+00 0.40 3.673088266e+00 3.658522987e+00 4.233547235e+01 2.622037737e+01 2.053136506e+01 2.262191296e+00 0.42 3.340584890e+00 3.329297293e+00 3.848966105e+01 2.420418209e+01 1.853757860e+01 1.032784175e+00 0.44 3.039433692e+00 3.031132994e+00 3.507765414e+01 2.240233433e+01 1.676447870e+01 9.134160149e-03 0.46 2.765504789e+00 2.759941638e+00 3.203423521e+01 2.078380631e+01 1.517945034e+01 -8.440747968e-01 0.48 2.515355344e+00 2.512313516e+00 2.930629859e+01 1.932314077e+01 1.375586778e+01 -1.555259995e+00 0.50 2.286092885e+00 2.285382867e+00 2.685021737e+01 1.799927133e+01 1.247180929e+01 -2.147479936e+00 0.52 2.075270000e+00 2.076724293e+00 2.462986111e+01 1.679462958e+01 1.130908305e+01 -2.639586156e+00 0.54 1.880802052e+00 1.884271054e+00 2.261508482e+01 1.569445801e+01 1.025248383e+01 -3.047097301e+00 0.56 1.700902885e+00 1.706251645e+00 2.078056446e+01 1.468627874e+01 9.289218015e+00 -3.382869143e+00 0.58 1.534033651e+00 1.541139316e+00 1.910489111e+01 1.375947644e+01 8.408454898e+00 -3.657612823e+00 0.60 1.378861454e+00 1.387611045e+00 1.756985911e+01 1.290496906e+01 7.600973318e+00 -3.880299962e+00 0.62 1.234226368e+00 1.244515067e+00 1.615990125e+01 1.211494550e+01 6.858880503e+00 -4.058481361e+00 0.64 1.099114425e+00 1.110844200e+00 1.486163893e+01 1.138265462e+01 6.175387545e+00 -4.198540504e+00 0.66 9.726355919e-01 9.857139296e-01 1.366351866e+01 1.070223470e+01 5.544627257e+00 -4.305896098e+00 0.68 8.540055293e-01 8.683445022e-01 1.255551877e+01 1.006857437e+01 4.961507454e+00 -4.385165108e+00 0.70 7.425305634e-01 7.580459197e-01 1.152890875e+01 9.477198628e+00 4.421589623e+00 -4.440294948e+00 0.72 6.375950238e-01 6.542056044e-01 1.057605316e+01 8.924175002e+00 3.920990217e+00 -4.474671314e+00 0.74 5.386507657e-01 5.562778795e-01 9.690248385e+00 8.406035183e+00 3.456298391e+00 -4.491206429e+00 0.76 4.452083336e-01 4.637752591e-01 8.865588002e+00 7.919710284e+00 3.024507557e+00 -4.492411989e+00 0.78 3.568293211e-01 3.762609580e-01 8.096849972e+00 7.462476269e+00 2.622958248e+00 -4.480459375e+00 0.80 2.731200732e-01 2.933426243e-01 7.379402349e+00 7.031907892e+00 2.249290253e+00 -4.457229850e+00 0.82 1.937261931e-01 2.146668849e-01 6.709123425e+00 6.625839894e+00 1.901402001e+00 -4.424356578e+00 0.84 1.183278968e-01 1.399147774e-01 6.082334547e+00 6.242334080e+00 1.577416061e+00 -4.383259719e+00 0.86 4.663597781e-02 6.879774292e-02 5.495743052e+00 5.879650967e+00 1.275649936e+00 -4.335176130e+00 0.88 -2.161168503e-02 1.054143954e-03 4.946392926e+00 5.536225746e+00 9.945911299e-01 -4.281184469e+00 0.90 -8.665313822e-02 -6.355361474e-02 4.431623749e+00 5.210647785e+00 7.328755875e-01 -4.222226417e+00 0.92 -1.487049432e-01 -1.252417386e-01 3.949033948e+00 4.901642170e+00 4.892692076e-01 -4.159124781e+00 0.94 -2.079644660e-01 -1.842073024e-01 3.496450598e+00 4.608054711e+00 2.626520062e-01 -4.092598964e+00 0.96 -2.646119327e-01 -2.406302179e-01 3.071902175e+00 4.328838337e+00 5.200422868e-02 -4.023278205e+00 0.98 -3.188121006e-01 -2.946749415e-01 2.673595296e+00 4.063041340e+00 -1.436056359e-01 -3.951712894e+00 1.00 -3.707158386e-01 -3.464920100e-01 2.299894918e+00 3.809797096e+00 -3.250312779e-01 -3.878384308e+00 1.02 -4.204614867e-01 -3.962194045e-01 1.949306199e+00 3.568315277e+00 -4.930577094e-01 -3.803713017e+00 1.04 -4.681760694e-01 -4.439837411e-01 1.620459379e+00 3.337873798e+00 -6.484091455e-01 -3.728066188e+00 1.06 -5.139763612e-01 -4.899012130e-01 1.312096208e+00 3.117811837e+00 -7.917560659e-01 -3.651763681e+00 1.08 -5.579697885e-01 -5.340787264e-01 1.023057921e+00 2.907523889e+00 -9.237212720e-01 -3.575083602e+00 1.10 -6.002553227e-01 -5.766145544e-01 7.522750465e-01 2.706454213e+00 -1.044885268e+00 -3.498266807e+00 1.12 -6.409242360e-01 -6.175991300e-01 4.987578724e-01 2.514092059e+00 -1.155791019e+00 -3.421521014e+00 1.14 -6.800607665e-01 -6.571157945e-01 2.615884877e-01 2.329967351e+00 -1.256948045e+00 -3.345024168e+00 1.16 -7.177426865e-01 -6.952412531e-01 3.991343340e-02 2.153646849e+00 -1.348836119e+00 -3.268927398e+00 1.18 -7.540418895e-01 -7.320461827e-01 -1.670626008e-01 1.984730775e+00 -1.431908436e+00 -3.193357522e+00 1.20 -7.890248742e-01 -7.675957312e-01 -3.600825458e-01 1.822849766e+00 -1.506594502e+00 -3.118419124e+00 1.22 -8.227531553e-01 -8.019499134e-01 -5.398420159e-01 1.667662078e+00 -1.573302575e+00 -3.044196362e+00 1.24 -8.552837046e-01 -8.351639913e-01 -7.069937485e-01 1.518851199e+00 -1.632421812e+00 -2.970754271e+00 1.26 -8.866692859e-01 -8.672888821e-01 -8.621516583e-01 1.376123555e+00 -1.684324249e+00 -2.898140007e+00 1.28 -9.169587934e-01 -8.983713944e-01 -1.005894435e+00 1.239206546e+00 -1.729366456e+00 -2.826383620e+00 1.30 -9.461975070e-01 -9.284546346e-01 -1.138768711e+00 1.107846765e+00 -1.767890962e+00 -2.755498749e+00 1.32 -9.744274495e-01 -9.575781282e-01 -1.261291957e+00 9.818082892e-01 -1.800227514e+00 -2.685482849e+00 1.34 -1.001687543e+00 -9.857781922e-01 -1.373954932e+00 8.608712517e-01 -1.826694213e+00 -2.616317484e+00 1.36 -1.028013858e+00 -1.013088073e+00 -1.477224071e+00 7.448304868e-01 -1.847598452e+00 -2.547968195e+00 1.38 -1.053439899e+00 -1.039538219e+00 -1.571543471e+00 6.334943289e-01 -1.863237659e+00 -2.480384282e+00 1.40 -1.077996690e+00 -1.065156382e+00 -1.657336702e+00 5.266834079e-01 -1.873900031e+00 -2.413498425e+00 1.42 -1.101712951e+00 -1.089967849e+00 -1.735008450e+00 4.242297113e-01 -1.879865077e+00 -2.347226167e+00 1.44 -1.124615362e+00 -1.113995589e+00 -1.804945976e+00 3.259756769e-01 -1.881404116e+00 -2.281465289e+00 1.46 -1.146728606e+00 -1.137260386e+00 -1.867520356e+00 2.317732373e-01 -1.878780645e+00 -2.216095078e+00 1.48 -1.168075544e+00 -1.159780974e+00 -1.923087711e+00 1.414831409e-01 -1.872250584e+00 -2.150975822e+00 1.50 -1.188677319e+00 -1.181574196e+00 -1.971990191e+00 5.497421638e-02 -1.862062592e+00 -2.085948081e+00 1.52 -1.208553522e+00 -1.202655084e+00 -2.014556869e+00 -2.787732983e-02 -1.848458125e+00 -2.020832520e+00 1.54 -1.227722245e+00 -1.223036982e+00 -2.051104647e+00 -1.071884421e-01 -1.831671635e+00 -1.955429778e+00 1.56 -1.246200244e+00 -1.242731620e+00 -2.081938840e+00 -1.830698086e-01 -1.811930535e+00 -1.889521128e+00 1.58 -1.264002920e+00 -1.261749323e+00 -2.107353953e+00 -2.556263732e-01 -1.789455204e+00 -1.822869801e+00 1.60 -1.281144574e+00 -1.280098924e+00 -2.127634161e+00 -3.249577602e-01 -1.764458904e+00 -1.755223379e+00 1.62 -1.297638296e+00 -1.297788038e+00 -2.143053800e+00 -3.911587520e-01 -1.737147703e+00 -1.686317645e+00 1.64 -1.313496173e+00 -1.314823000e+00 -2.153877850e+00 -4.543196635e-01 -1.707720310e+00 -1.615882306e+00 1.66 -1.328729398e+00 -1.331209031e+00 -2.160362316e+00 -5.145266819e-01 -1.676367798e+00 -1.543648995e+00 1.68 -1.343348139e+00 -1.346950290e+00 -2.162754453e+00 -5.718622417e-01 -1.643273443e+00 -1.469362075e+00 1.70 -1.357361836e+00 -1.362049891e+00 -2.161293165e+00 -6.264053270e-01 -1.608612347e+00 -1.392792836e+00 1.72 -1.370779100e+00 -1.376510118e+00 -2.156209196e+00 -6.782317184e-01 -1.572551069e+00 -1.313757409e+00 1.74 -1.383607818e+00 -1.390332328e+00 -2.147725306e+00 -7.274142687e-01 -1.535247266e+00 -1.232138725e+00 1.76 -1.395855246e+00 -1.403517105e+00 -2.136056449e+00 -7.740231670e-01 -1.496849167e+00 -1.147912433e+00 1.78 -1.407527984e+00 -1.416064360e+00 -2.121409835e+00 -8.181261774e-01 -1.457495036e+00 -1.061176240e+00 1.80 -1.418632087e+00 -1.427973322e+00 -2.103985087e+00 -8.597887463e-01 -1.417312579e+00 -9.721812829e-01 1.82 -1.429173078e+00 -1.439242611e+00 -2.083974257e+00 -8.990743047e-01 -1.376418238e+00 -8.813632365e-01 1.84 -1.439155988e+00 -1.449870321e+00 -2.061561831e+00 -9.360443620e-01 -1.334916481e+00 -7.893694485e-01 1.86 -1.448585459e+00 -1.459854084e+00 -2.036924666e+00 -9.707586570e-01 -1.292898915e+00 -6.970770352e-01 1.88 -1.457465629e+00 -1.469191156e+00 -2.010231934e+00 -1.003275363e+00 -1.250443454e+00 -6.055954819e-01 1.90 -1.465800393e+00 -1.477878358e+00 -1.981645081e+00 -1.033651168e+00 -1.207613343e+00 -5.162465793e-01 1.92 -1.473593202e+00 -1.485912318e+00 -1.951317567e+00 -1.061941364e+00 -1.164456179e+00 -4.305150108e-01 1.94 -1.480847319e+00 -1.493289330e+00 -1.919394758e+00 -1.088200028e+00 -1.121002937e+00 -3.499654578e-01 1.96 -1.487565664e+00 -1.500005566e+00 -1.886013606e+00 -1.112480023e+00 -1.077267045e+00 -2.761270771e-01 1.98 -1.493750923e+00 -1.506057085e+00 -1.851302385e+00 -1.134833190e+00 -1.033243585e+00 -2.103531298e-01 2.00 -1.499405645e+00 -1.511439849e+00 -1.815380283e+00 -1.155310322e+00 -9.889087757e-01 -1.536710335e-01 2.02 -1.504532152e+00 -1.516149797e+00 -1.778357016e+00 -1.173961258e+00 -9.442198438e-01 -1.066473936e-01 2.04 -1.509132609e+00 -1.520182943e+00 -1.740332322e+00 -1.190834984e+00 -8.991155776e-01 -6.929202395e-02 2.06 -1.513209084e+00 -1.523535379e+00 -1.701395350e+00 -1.205979594e+00 -8.535178421e-01 -4.101760753e-02 2.08 -1.516763522e+00 -1.526203355e+00 -1.661624074e+00 -1.219442403e+00 -8.073344735e-01 -2.065494923e-02 2.10 -1.519797770e+00 -1.528183312e+00 -1.621084494e+00 -1.231269947e+00 -7.604640893e-01 -6.527949189e-03 2.12 -1.522313661e+00 -1.529471959e+00 -1.579829924e+00 -1.241508031e+00 -7.128034673e-01 0.000000000e+00 2.14 -1.524312984e+00 -1.530066278e+00 -1.537900044e+00 -1.250201712e+00 -6.642582134e-01 0.000000000e+00 2.16 -1.525797451e+00 -1.529963614e+00 -1.495320061e+00 -1.257395331e+00 -6.147575303e-01 0.000000000e+00 2.18 -1.526768844e+00 -1.529161750e+00 -1.452099706e+00 -1.263132522e+00 -5.642737855e-01 0.000000000e+00 2.20 -1.527228886e+00 -1.527658852e+00 -1.408232320e+00 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