# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Cu-Ta # implementation = 2015--Purja-Pun-G-P--Cu-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 Cu Cu Cu Ta Ta Ta 0.02 -3.629260563e+05 5.135934729e+09 -4.861425424e+06 0.04 -1.691417657e+05 4.957827930e+09 -3.196065946e+06 0.06 -6.528901273e+04 4.758280866e+09 -2.051479587e+06 0.08 -1.608020726e+04 4.540333760e+09 -1.281229891e+06 0.10 2.764624446e+03 4.306861964e+09 -7.751998966e+05 0.12 7.224911390e+03 4.060616490e+09 -4.518510737e+05 0.14 7.149858299e+03 3.804256495e+09 -2.518471748e+05 0.16 6.767953222e+03 3.540356955e+09 -1.328557185e+05 0.18 6.382823386e+03 3.271434106e+09 -6.535767709e+04 0.20 5.995846386e+03 2.999999505e+09 -2.931289391e+04 0.22 5.609027120e+03 2.728564599e+09 -1.154481681e+04 0.24 5.224520653e+03 2.459640752e+09 -3.723312504e+03 0.26 4.844511358e+03 2.195739272e+09 -8.386084971e+02 0.28 4.471193074e+03 1.939371430e+09 -7.280603425e+01 0.30 4.106768408e+03 1.693048474e+09 1.208755722e+01 0.32 3.753448218e+03 1.459281639e+09 1.016357273e+01 0.34 3.413448123e+03 1.240582151e+09 8.061818467e+00 0.36 3.088986012e+03 1.039461233e+09 6.718811923e+00 0.38 2.782281118e+03 8.584301100e+08 5.738072597e+00 0.40 2.495553490e+03 7.000000088e+08 5.068984896e+00 0.42 2.230709445e+03 5.654361296e+08 4.667182080e+00 0.44 1.988398685e+03 4.510196133e+08 4.480475881e+00 0.46 1.768956802e+03 3.517855745e+08 4.456795987e+00 0.48 1.572719377e+03 2.627691301e+08 4.545092899e+00 0.50 1.400021872e+03 1.790053974e+08 4.694369648e+00 0.52 1.248359891e+03 1.118732325e+08 4.859314378e+00 0.54 1.114049475e+03 7.112694167e+07 5.028126731e+00 0.56 9.950868447e+02 4.597211098e+07 5.200356375e+00 0.58 8.896601901e+02 3.017204278e+07 5.375545024e+00 0.60 7.961694238e+02 2.008693149e+07 5.553244768e+00 0.62 7.132021893e+02 1.355233452e+07 5.733044433e+00 0.64 6.395125118e+02 9.258443689e+06 5.914595163e+00 0.66 5.740018569e+02 6.399571578e+06 6.097633550e+00 0.68 5.157023007e+02 4.472479933e+06 6.282001928e+00 0.70 4.637615745e+02 3.158293241e+06 6.467665324e+00 0.72 4.174297746e+02 2.252207703e+06 6.654726663e+00 0.74 3.760475500e+02 1.620998468e+06 6.843440375e+00 0.76 3.390356050e+02 1.176954830e+06 7.034225223e+00 0.78 3.058853672e+02 8.616711105e+05 7.227671388e+00 0.80 2.761506936e+02 6.358348168e+05 7.424528014e+00 0.82 2.494404965e+02 4.727135859e+05 7.625635478e+00 0.84 2.254121883e+02 3.539525210e+05 7.831726779e+00 0.86 2.037658527e+02 2.668321987e+05 8.042985773e+00 0.88 1.842390622e+02 2.024607761e+05 8.258328957e+00 0.90 1.666022699e+02 1.545699993e+05 8.474573917e+00 0.92 1.506547096e+02 1.187057124e+05 8.686450865e+00 0.94 1.362207511e+02 9.167863221e+04 8.888153445e+00 0.96 1.231466576e+02 7.118845689e+04 9.074981486e+00 0.98 1.112976998e+02 5.556446193e+04 9.244334563e+00 1.00 1.005555900e+02 4.358505543e+04 9.395284407e+00 1.02 9.081619786e+01 3.435130022e+04 9.527824422e+00 1.04 8.198751780e+01 2.719761351e+04 9.642386202e+00 1.06 7.398785993e+01 2.162827225e+04 9.739556860e+00 1.08 6.674423959e+01 1.727196258e+04 9.819955664e+00 1.10 6.019094360e+01 1.384903471e+04 9.884195641e+00 1.12 5.426825360e+01 1.114776452e+04 9.932893313e+00 1.14 4.892130903e+01 9.007041058e+03 9.966631205e+00 1.16 4.409909441e+01 7.303667564e+03 9.985816453e+00 1.18 3.975353717e+01 5.942994603e+03 9.990793201e+00 1.20 3.583870373e+01 4.851973888e+03 9.982203662e+00 1.22 3.231026708e+01 3.973980483e+03 9.960694778e+00 1.24 2.912689222e+01 3.264933844e+03 9.926341503e+00 1.26 2.625169083e+01 2.690377842e+03 9.878687527e+00 1.28 2.365189758e+01 2.223272419e+03 9.817568329e+00 1.30 2.129841738e+01 1.842315854e+03 9.744374359e+00 1.32 1.916542139e+01 1.530664536e+03 9.660872007e+00 1.34 1.722998669e+01 1.274951919e+03 9.567653941e+00 1.36 1.547177443e+01 1.064533705e+03 9.464958635e+00 1.38 1.387274280e+01 8.909047082e+02 9.351676129e+00 1.40 1.241689052e+01 7.472466705e+02 9.226726450e+00 1.42 1.109002775e+01 6.280762869e+02 9.089876969e+00 1.44 9.879571564e+00 5.289701694e+02 8.941342528e+00 1.46 8.774362998e+00 4.463491346e+02 8.781138416e+00 1.48 7.764503598e+00 3.773085372e+02 8.609545131e+00 1.50 6.841209231e+00 3.194843074e+02 8.427015973e+00 1.52 5.996679367e+00 2.709468839e+02 8.234222590e+00 1.54 5.223980085e+00 2.301170491e+02 8.032233559e+00 1.56 4.516939376e+00 1.956989407e+02 7.822140450e+00 1.58 3.870053423e+00 1.666266161e+02 7.604992401e+00 1.60 3.278402645e+00 1.420212372e+02 7.382497673e+00 1.62 2.737576499e+00 1.211565709e+02 7.156680240e+00 1.64 2.243606086e+00 1.034310887e+02 6.928453576e+00 1.66 1.792903725e+00 8.834540245e+01 6.697933818e+00 1.68 1.382208765e+00 7.548398888e+01 6.464947394e+00 1.70 1.008538964e+00 6.450033351e+01 6.228232845e+00 1.72 6.691468649e-01 5.510492056e+01 5.988035672e+00 1.74 3.614806016e-01 4.705536432e+01 5.745002060e+00 1.76 8.314872471e-02 4.014835100e+01 5.500077388e+00 1.78 -1.681114343e-01 3.421299977e+01 5.253549825e+00 1.80 -3.944621838e-01 2.910544308e+01 5.005443260e+00 1.82 -5.979846498e-01 2.470435649e+01 4.755722986e+00 1.84 -7.806313641e-01 2.090726831e+01 4.504602597e+00 1.86 -9.441765926e-01 1.762750258e+01 4.252304394e+00 1.88 -1.090228577e+00 1.479165141e+01 3.998984733e+00 1.90 -1.220246330e+00 1.233747415e+01 3.744757723e+00 1.92 -1.335554807e+00 1.021214966e+01 3.489757134e+00 1.94 -1.437358551e+00 8.370815538e+00 3.234158598e+00 1.96 -1.526754029e+00 6.775330071e+00 2.978162483e+00 1.98 -1.604740768e+00 5.393193755e+00 2.722012003e+00 2.00 -1.672231407e+00 4.196583257e+00 2.465991481e+00 2.02 -1.730060788e+00 3.161445799e+00 2.210470115e+00 2.04 -1.778994189e+00 2.266198964e+00 1.955881642e+00 2.06 -1.819734744e+00 1.491435774e+00 1.702819356e+00 2.08 -1.852930196e+00 8.202692797e-01 1.451972290e+00 2.10 -1.879179001e+00 2.383217845e-01 1.204278065e+00 2.12 -1.899035848e+00 -2.666139005e-01 9.608184606e-01 2.14 -1.913016696e+00 -7.049500127e-01 7.227906536e-01 2.16 -1.921603328e+00 -1.085055541e+00 4.915024771e-01 2.18 -1.925247487e+00 -1.413735122e+00 2.681325174e-01 2.20 -1.924374649e+00 -1.696752903e+00 5.365154795e-02 2.22 -1.919387440e+00 -1.938984950e+00 -1.511571663e-01 2.24 -1.910668765e+00 -2.144550517e+00 -3.458014876e-01 2.26 -1.898583996e+00 -2.316929100e+00 -5.300727924e-01 2.28 -1.883476539e+00 -2.459067096e+00 -7.038558107e-01 2.30 -1.865663143e+00 -2.573473626e+00 -8.671806192e-01 2.32 -1.845435435e+00 -2.662310602e+00 -1.020171598e+00 2.34 -1.823061877e+00 -2.727466802e+00 -1.162971112e+00 2.36 -1.798789586e+00 -2.771093935e+00 -1.295730107e+00 2.38 -1.772845984e+00 -2.796166953e+00 -1.418595085e+00 2.40 -1.745440301e+00 -2.805592899e+00 -1.531690077e+00 2.42 -1.716764984e+00 -2.802010426e+00 -1.635107921e+00 2.44 -1.686996955e+00 -2.787729337e+00 -1.728937711e+00 2.46 -1.656298791e+00 -2.764865118e+00 -1.813508776e+00 2.48 -1.624819796e+00 -2.735321989e+00 -1.889279593e+00 2.50 -1.592697001e+00 -2.700387726e+00 -1.956675276e+00 2.52 -1.560056060e+00 -2.660945395e+00 -2.016089984e+00 2.54 -1.527012108e+00 -2.617783883e+00 -2.067890468e+00 2.56 -1.493670526e+00 -2.571611763e+00 -2.112418626e+00 2.58 -1.460127662e+00 -2.523060109e+00 -2.149993382e+00 2.60 -1.426471492e+00 -2.472684701e+00 -2.180912033e+00 2.62 -1.392782228e+00 -2.420968059e+00 -2.205451360e+00 2.64 -1.359132889e+00 -2.368321494e+00 -2.223868628e+00 2.66 -1.325589825e+00 -2.315087650e+00 -2.236403151e+00 2.68 -1.292213196e+00 -2.261543721e+00 -2.243278329e+00 2.70 -1.259057434e+00 -2.207905339e+00 -2.244700713e+00 2.72 -1.226171648e+00 -2.154331280e+00 -2.240871954e+00 2.74 -1.193600023e+00 -2.100928714e+00 -2.232037422e+00 2.76 -1.161382175e+00 -2.047758949e+00 -2.218456314e+00 2.78 -1.129553486e+00 -1.994843328e+00 -2.200391417e+00 2.80 -1.098145416e+00 -1.942167497e+00 -2.178102714e+00 2.82 -1.067185796e+00 -1.889686868e+00 -2.151867063e+00 2.84 -1.036699097e+00 -1.837332803e+00 -2.122017975e+00 2.86 -1.006706675e+00 -1.785016085e+00 -2.088916485e+00 2.88 -9.772270136e-01 -1.732629022e+00 -2.052940154e+00 2.90 -9.482759398e-01 -1.680056327e+00 -2.014498374e+00 2.92 -9.198668246e-01 -1.627177167e+00 -1.974095604e+00 2.94 -8.920107757e-01 -1.573875863e+00 -1.932255717e+00 2.96 -8.647168158e-01 -1.520059062e+00 -1.889504636e+00 2.98 -8.379920461e-01 -1.465672498e+00 -1.846353046e+00 3.00 -8.118417979e-01 -1.410727574e+00 -1.803304829e+00 3.02 -7.862697697e-01 -1.355331281e+00 -1.760758837e+00 3.04 -7.612781730e-01 -1.299684029e+00 -1.718894818e+00 3.06 -7.368678594e-01 -1.244145923e+00 -1.677830953e+00 3.08 -7.130384416e-01 -1.189146078e+00 -1.637622441e+00 3.10 -6.897884050e-01 -1.135239505e+00 -1.598306548e+00 3.12 -6.671151850e-01 -1.082915908e+00 -1.559912966e+00 3.14 -6.450152379e-01 -1.032600467e+00 -1.522462995e+00 3.16 -6.234841628e-01 -9.846225395e-01 -1.485950113e+00 3.18 -6.025167690e-01 -9.391400208e-01 -1.450343607e+00 3.20 -5.821071793e-01 -8.962099939e-01 -1.415615903e+00 3.22 -5.622489365e-01 -8.558261838e-01 -1.381739131e+00 3.24 -5.429351409e-01 -8.178867671e-01 -1.348683811e+00 3.26 -5.241583748e-01 -7.822799606e-01 -1.316416380e+00 3.28 -5.059107333e-01 -7.488764429e-01 -1.284897947e+00 3.30 -4.881838594e-01 -7.175319268e-01 -1.254092566e+00 3.32 -4.709690434e-01 -6.881108061e-01 -1.223967885e+00 3.34 -4.542571657e-01 -6.604815256e-01 -1.194492686e+00 3.36 -4.380386072e-01 -6.345154860e-01 -1.165638116e+00 3.38 -4.223037059e-01 -6.100940876e-01 -1.137375859e+00 3.40 -4.070426403e-01 -5.871072124e-01 -1.109678876e+00 3.42 -3.922459980e-01 -5.654513326e-01 -1.082522885e+00 3.44 -3.779043315e-01 -5.450303787e-01 -1.055886464e+00 3.46 -3.640080277e-01 -5.257562506e-01 -1.029750196e+00 3.48 -3.505473786e-01 -5.075479382e-01 -1.004096896e+00 3.50 -3.375127144e-01 -4.903272127e-01 -9.789113457e-01 3.52 -3.248942911e-01 -4.740220456e-01 -9.541798063e-01 3.54 -3.126821510e-01 -4.585680663e-01 -9.298904851e-01 3.56 -3.008665439e-01 -4.439049649e-01 -9.060335300e-01 3.58 -2.894372618e-01 -4.299796646e-01 -8.826007221e-01 3.60 -2.783836142e-01 -4.167483806e-01 -8.595857365e-01 3.62 -2.676951463e-01 -4.041690713e-01 -8.369839687e-01 3.64 -2.573616891e-01 -3.921998374e-01 -8.147923535e-01 3.66 -2.473732184e-01 -3.808061203e-01 -7.930091798e-01 3.68 -2.377200642e-01 -3.699550734e-01 -7.716332434e-01 3.70 -2.283924173e-01 -3.596050602e-01 -7.506644534e-01 3.72 -2.193802326e-01 -3.497126881e-01 -7.301041056e-01 3.74 -2.106741545e-01 -3.402426873e-01 -7.099548165e-01 3.76 -2.022660518e-01 -3.311719823e-01 -6.902210931e-01 3.78 -1.941468075e-01 -3.224706362e-01 -6.709081185e-01 3.80 -1.863074662e-01 -3.141112228e-01 -6.520217928e-01 3.82 -1.787395232e-01 -3.060696134e-01 -6.335689989e-01 3.84 -1.714370652e-01 -2.983418981e-01 -6.155575353e-01 3.86 -1.643950063e-01 -2.909326153e-01 -5.979959839e-01 3.88 -1.576077732e-01 -2.838429062e-01 -5.808941866e-01 3.90 -1.510687154e-01 -2.770640964e-01 -5.642633675e-01 3.92 -1.447692334e-01 -2.705684735e-01 -5.481153079e-01 3.94 -1.387029537e-01 -2.643513247e-01 -5.324622920e-01 3.96 -1.328635443e-01 -2.584084677e-01 -5.173170791e-01 3.98 -1.272445360e-01 -2.527341747e-01 -5.026927468e-01 4.00 -1.218393523e-01 -2.473215036e-01 -4.886013580e-01 4.02 -1.166401304e-01 -2.421495172e-01 -4.750565965e-01 4.04 -1.116376296e-01 -2.371789332e-01 -4.620730050e-01 4.06 -1.068231492e-01 -2.323755126e-01 -4.496654741e-01 4.08 -1.021885925e-01 -2.277109950e-01 -4.378492243e-01 4.10 -9.772640132e-02 -2.231622099e-01 -4.266397874e-01 4.12 -9.342949809e-02 -2.187103001e-01 -4.160529910e-01 4.14 -8.929225461e-02 -2.143536611e-01 -4.061050847e-01 4.16 -8.530936325e-02 -2.100928665e-01 -3.968113833e-01 4.18 -8.147467452e-02 -2.059151488e-01 -3.881777750e-01 4.20 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