# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Kumar-A-Chernatynskiy-A-Liang-T-et-al--Al-Ni-O # implementation = 2015--Kumar-A--Al-Ni-O--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 Ni Al O Ni Ni Ni O O O 0.02 2.202630374e+02 1.506734471e+02 1.652471355e+03 4.022200208e+02 1.668020354e+03 3.813547213e+03 0.04 2.105584663e+02 1.439420526e+02 1.518830032e+03 3.814770472e+02 1.535645542e+03 3.406226918e+03 0.06 2.012573872e+02 1.374901017e+02 1.395925553e+03 3.617516066e+02 1.413237903e+03 3.041358310e+03 0.08 1.923436113e+02 1.313065027e+02 1.282896891e+03 3.429953864e+02 1.300066595e+03 2.714579546e+03 0.10 1.838015840e+02 1.253805909e+02 1.178952036e+03 3.251623161e+02 1.195453606e+03 2.421973150e+03 0.12 1.756163607e+02 1.197021127e+02 1.083362465e+03 3.082084652e+02 1.098769973e+03 2.160020976e+03 0.14 1.677735829e+02 1.142612101e+02 9.954580511e+02 2.920919451e+02 1.009432253e+03 1.925563727e+03 0.16 1.602594559e+02 1.090484059e+02 9.146223848e+02 2.767728162e+02 9.268992659e+02 1.715764553e+03 0.18 1.530607269e+02 1.040545889e+02 8.402884687e+02 2.622129987e+02 8.506690519e+02 1.528076341e+03 0.20 1.461646643e+02 9.927100054e+01 7.719347567e+02 2.483761872e+02 7.802760582e+02 1.360212300e+03 0.22 1.395590373e+02 9.468922124e+01 7.090815112e+02 2.352277699e+02 7.152885223e+02 1.210119533e+03 0.24 1.332320965e+02 9.030115779e+01 6.512874520e+02 2.227347506e+02 6.553060423e+02 1.075955267e+03 0.26 1.271725557e+02 8.609903086e+01 5.981466745e+02 2.108656750e+02 5.999573219e+02 9.560655015e+02 0.28 1.213695735e+02 8.207536317e+01 5.492858139e+02 1.995905597e+02 5.488980765e+02 8.489658121e+02 0.30 1.158127365e+02 7.822296801e+01 5.043614371e+02 1.888808249e+02 5.018090887e+02 7.533240953e+02 0.32 1.104920423e+02 7.453493824e+01 4.630576439e+02 1.787092297e+02 4.583944030e+02 6.679450642e+02 0.34 1.053978839e+02 7.100463564e+01 4.250838601e+02 1.690498107e+02 4.183796503e+02 5.917563140e+02 0.36 1.005210343e+02 6.762568074e+01 3.901728076e+02 1.598778233e+02 3.815104915e+02 5.237957984e+02 0.38 9.585263169e+01 6.439194296e+01 3.580786373e+02 1.511696854e+02 3.475511732e+02 4.632005764e+02 0.40 9.138416528e+01 6.129753111e+01 3.285752112e+02 1.429029241e+02 3.162831866e+02 4.091967001e+02 0.42 8.710746172e+01 5.833678435e+01 3.014545227e+02 1.350561245e+02 2.875040224e+02 3.610901284e+02 0.44 8.301467199e+01 5.550426333e+01 2.765252434e+02 1.276088806e+02 2.610260151e+02 3.182585621e+02 0.46 7.909825875e+01 5.279474181e+01 2.536113862e+02 1.205417492e+02 2.366752703e+02 2.801441092e+02 0.48 7.535098422e+01 5.020319849e+01 2.325510755e+02 1.138362052e+02 2.142906684e+02 2.462466941e+02 0.50 7.176589855e+01 4.772480920e+01 2.131954162e+02 1.074745990e+02 1.937229405e+02 2.161181374e+02 0.52 6.833632858e+01 4.535493938e+01 1.954074534e+02 1.014401165e+02 1.748338100e+02 1.893568369e+02 0.54 6.505586706e+01 4.308913677e+01 1.790612149e+02 9.571673978e+01 1.574951962e+02 1.656029899e+02 0.56 6.191836231e+01 4.092312451e+01 1.640408315e+02 9.028921061e+01 1.415884749e+02 1.445343021e+02 0.58 5.891790819e+01 3.885279439e+01 1.502397264e+02 8.514299515e+01 1.270037923e+02 1.258621329e+02 0.60 5.604883457e+01 3.687420034e+01 1.375598708e+02 8.026425031e+01 1.136394280e+02 1.093280338e+02 0.62 5.330569808e+01 3.498355229e+01 1.259110989e+02 7.563979167e+01 1.014012042e+02 9.470063922e+01 0.64 5.068327325e+01 3.317721013e+01 1.152104768e+02 7.125706287e+01 9.020193657e+01 8.177287535e+01 0.66 4.817654400e+01 3.145167794e+01 1.053817238e+02 6.710410641e+01 7.996092580e+01 7.035945297e+01 0.68 4.578069540e+01 2.980359848e+01 9.635467812e+01 6.316953570e+01 7.060348482e+01 6.029461690e+01 0.70 4.349110586e+01 2.822974782e+01 8.806480712e+01 5.944250856e+01 6.206050049e+01 5.143012534e+01 0.72 4.130333949e+01 2.672703023e+01 8.045275557e+01 5.591270174e+01 5.426802678e+01 4.363343593e+01 0.74 3.921313885e+01 2.529247321e+01 7.346393077e+01 5.257028674e+01 4.716690734e+01 3.678607746e+01 0.76 3.721641793e+01 2.392322275e+01 6.704812076e+01 4.940590670e+01 4.070242524e+01 3.078218843e+01 0.78 3.530925544e+01 2.261653875e+01 6.115914306e+01 4.641065433e+01 3.482397801e+01 2.552720548e+01 0.80 3.348788830e+01 2.136979064e+01 5.575452168e+01 4.357605085e+01 2.948477618e+01 2.093668636e+01 0.82 3.174870545e+01 2.018045308e+01 5.079518990e+01 4.089402597e+01 2.464156357e+01 1.693525388e+01 0.84 3.008824183e+01 1.904610195e+01 4.624521699e+01 3.835689867e+01 2.025435781e+01 1.345564841e+01 0.86 2.850317269e+01 1.796441039e+01 4.207155673e+01 3.595735900e+01 1.628620963e+01 1.043787786e+01 0.88 2.699030798e+01 1.693314503e+01 3.824381617e+01 3.368845056e+01 1.270297964e+01 7.828455332e+00 0.90 2.554658710e+01 1.595016239e+01 3.473404286e+01 3.154355397e+01 9.473131143e+00 5.579715301e+00 0.92 2.416907377e+01 1.501340531e+01 3.151652919e+01 2.951637094e+01 6.567538134e+00 3.649200489e+00 0.94 2.285495110e+01 1.412089969e+01 2.856763237e+01 2.760090916e+01 3.959307102e+00 1.999112087e+00 0.96 2.160151689e+01 1.327075118e+01 2.586560884e+01 2.579146787e+01 1.623611827e+00 5.958168972e-01 0.98 2.040617909e+01 1.246114209e+01 2.339046202e+01 2.408262410e+01 -4.624598320e-01 -5.905944287e-01 1.00 1.926645144e+01 1.169032841e+01 2.112380214e+01 2.246921952e+01 -2.320048010e+00 -1.586703309e+00 1.02 1.817994924e+01 1.095663694e+01 1.904871744e+01 2.094634794e+01 -3.968652571e+00 -2.416117990e+00 1.04 1.714438539e+01 1.025846248e+01 1.714965561e+01 1.950934337e+01 -5.426255245e+00 -3.099791373e+00 1.06 1.615756646e+01 9.594265205e+00 1.541231473e+01 1.815376860e+01 -6.709432865e+00 -3.656305699e+00 1.08 1.521738899e+01 8.962568091e+00 1.382354303e+01 1.687540439e+01 -7.833462342e+00 -4.102127505e+00 1.10 1.432183590e+01 8.361954450e+00 1.237124659e+01 1.567023905e+01 -8.812417972e+00 -4.451835898e+00 1.12 1.346897307e+01 7.791065560e+00 1.104430450e+01 1.453445862e+01 -9.659261627e+00 -4.718326905e+00 1.14 1.265694602e+01 7.248598387e+00 9.832490809e+00 1.346443742e+01 -1.038592636e+01 -4.912996362e+00 1.16 1.188397675e+01 6.733303395e+00 8.726402703e+00 1.245672911e+01 -1.100339386e+01 -5.045903553e+00 1.18 1.114836066e+01 6.243982435e+00 7.717394488e+00 1.150805806e+01 -1.152176626e+01 -5.125917599e+00 1.20 1.044846365e+01 5.779486718e+00 6.797516825e+00 1.061531125e+01 -1.195033265e+01 -5.160848364e+00 1.22 9.782719280e+00 5.338714867e+00 5.959460858e+00 9.775530480e+00 -1.229763071e+01 -5.157563505e+00 1.24 9.149626084e+00 4.920611041e+00 5.196506810e+00 8.985904920e+00 -1.257150380e+01 -5.122093080e+00 1.26 8.547744941e+00 4.524163135e+00 4.502476712e+00 8.243764070e+00 -1.277915386e+01 -5.059723026e+00 1.28 7.975696591e+00 4.148401043e+00 3.871690906e+00 7.546571003e+00 -1.292719038e+01 -4.975078649e+00 1.30 7.432159230e+00 3.792394991e+00 3.298928051e+00 6.891915946e+00 -1.302167581e+01 -4.872199181e+00 1.32 6.915866204e+00 3.455253939e+00 2.779388326e+00 6.277510155e+00 -1.306816753e+01 -4.754604326e+00 1.34 6.425603785e+00 3.136124037e+00 2.308659587e+00 5.701180073e+00 -1.307175677e+01 -4.625353631e+00 1.36 5.960209050e+00 2.834187143e+00 1.882686237e+00 5.160861774e+00 -1.303710461e+01 -4.487099454e+00 1.38 5.518567824e+00 2.548659400e+00 1.497740590e+00 4.654595652e+00 -1.296847537e+01 -4.342134165e+00 1.40 5.099612721e+00 2.278789870e+00 1.150396533e+00 4.180521379e+00 -1.286976740e+01 -4.192432225e+00 1.42 4.702321251e+00 2.023859210e+00 8.375053039e-01 3.736873078e+00 -1.274454167e+01 -4.039687651e+00 1.44 4.325714007e+00 1.783178414e+00 5.561732036e-01 3.321974746e+00 -1.259604821e+01 -3.885347377e+00 1.46 3.968852920e+00 1.556087596e+00 3.037411015e-01 2.934235876e+00 -1.242725053e+01 -3.730640931e+00 1.48 3.630839586e+00 1.341954815e+00 7.776558295e-02 2.572147291e+00 -1.224084825e+01 -3.576606825e+00 1.50 3.310813656e+00 1.140174961e+00 -1.239983917e-01 2.234277180e+00 -1.203929801e+01 -3.424116007e+00 1.52 3.007951294e+00 9.501686641e-01 -3.036134364e-01 1.919267313e+00 -1.182483282e+01 -3.273892687e+00 1.54 2.721463688e+00 7.713812662e-01 -4.629744106e-01 1.625829444e+00 -1.159947995e+01 -3.126532817e+00 1.56 2.450595628e+00 6.032818176e-01 -6.038219122e-01 1.352741874e+00 -1.136507745e+01 -2.982520486e+00 1.58 2.194624136e+00 4.453621201e-01 -7.277546891e-01 1.098846186e+00 -1.112328944e+01 -2.842242434e+00 1.60 1.952857152e+00 2.971358060e-01 -8.362410551e-01 8.630441358e-01 -1.087562021e+01 -2.706000911e+00 1.62 1.724632270e+00 1.581374519e-01 -9.306293892e-01 6.442946801e-01 -1.062342730e+01 -2.574025046e+00 1.64 1.509315526e+00 2.792172860e-02 -1.012157793e+00 4.416111580e-01 -1.036793352e+01 -2.446480891e+00 1.66 1.306300233e+00 -9.393741649e-02 -1.081962974e+00 2.540586004e-01 -1.011023811e+01 -2.323480288e+00 1.68 1.115005863e+00 -2.078475449e-01 -1.141088414e+00 8.075116969e-02 -9.851326972e+00 -2.205088683e+00 1.70 9.348769755e-01 -3.141984816e-01 -1.190491884e+00 -7.915027852e-02 -9.592082183e+00 -2.091332007e+00 1.72 7.653821812e-01 -4.133630402e-01 -1.231052353e+00 -2.264405169e-01 -9.333290743e+00 -1.970000623e+00 1.74 6.060131566e-01 -5.056977193e-01 -1.263576350e+00 -3.618721567e-01 -9.075652647e+00 -1.831715411e+00 1.76 4.562836913e-01 -5.915433716e-01 -1.288803804e+00 -4.861577520e-01 -8.819788326e+00 -1.680783406e+00 1.78 3.157287760e-01 -6.712258468e-01 -1.307413421e+00 -5.999718030e-01 -8.566245523e+00 -1.521481797e+00 1.80 1.839037260e-01 -7.450566091e-01 -1.320027635e+00 -7.039526624e-01 -8.315505614e+00 -1.357932697e+00 1.82 6.038334028e-02 -8.133333301e-01 -1.327217149e+00 -7.987043512e-01 -8.067989445e+00 -1.193996591e+00 1.84 -5.523890640e-02 -8.763404585e-01 -1.329505121e+00 -8.847982856e-01 -7.824062703e+00 -1.033185640e+00 1.86 -1.633516384e-01 -9.343497672e-01 -1.327371011e+00 -9.627749211e-01 -7.584040863e+00 -8.785972330e-01 1.88 -2.643263233e-01 -9.876208787e-01 -1.321254116e+00 -1.033145317e+00 -7.348193742e+00 -7.328674944e-01 1.90 -3.585179867e-01 -1.036401770e+00 -1.311556829e+00 -1.096392626e+00 -7.116749690e+00 -5.981438368e-01 1.92 -4.462658972e-01 -1.080929257e+00 -1.298647622e+00 -1.152973510e+00 -6.889899443e+00 -4.760751792e-01 1.94 -5.278942247e-01 -1.121429458e+00 -1.282863809e+00 -1.203319488e+00 -6.667799666e+00 -3.678180565e-01 1.96 -6.037126720e-01 -1.158118246e+00 -1.264514064e+00 -1.247838217e+00 -6.450576210e+00 -2.740565744e-01 1.98 -6.740170810e-01 -1.191201669e+00 -1.243880760e+00 -1.286914716e+00 -6.238327104e+00 -1.950339851e-01 2.00 -7.390900142e-01 -1.220876371e+00 -1.221222098e+00 -1.320912522e+00 -6.031125298e+00 -1.305935740e-01 2.02 -7.992013131e-01 -1.247329980e+00 -1.196774083e+00 -1.350174794e+00 -5.829021184e+00 -8.022654536e-02 2.04 -8.546086335e-01 -1.270741494e+00 -1.170752328e+00 -1.375025366e+00 -5.632044906e+00 -4.312466220e-02 2.06 -9.055579600e-01 -1.291281638e+00 -1.143353720e+00 -1.395769741e+00 -5.440208479e+00 -1.823552775e-02 2.08 -9.522840989e-01 -1.309113222e+00 -1.114757949e+00 -1.412696042e+00 -5.253507725e+00 -4.318568995e-03 2.10 -9.950111513e-01 -1.324391469e+00 -1.085128916e+00 -1.426075916e+00 -5.071924050e+00 0.000000000e+00 2.12 -1.033952967e+00 -1.337264343e+00 -1.054616025e+00 -1.436165389e+00 -4.895426069e+00 0.000000000e+00 2.14 -1.069313581e+00 -1.347872856e+00 -1.023355372e+00 -1.443205683e+00 -4.723971088e+00 0.000000000e+00 2.16 -1.101287630e+00 -1.356351363e+00 -9.914708377e-01 -1.447423992e+00 -4.557506458e+00 0.000000000e+00 2.18 -1.130060754e+00 -1.362827850e+00 -9.590750952e-01 -1.449034218e+00 -4.395970815e+00 0.000000000e+00 2.20 -1.155809979e+00 -1.367424207e+00 -9.262705315e-01 -1.448237671e+00 -4.239295201e+00 0.000000000e+00 2.22 -1.178704090e+00 -1.370256485e+00 -8.931500978e-01 -1.445223737e+00 -4.087404097e+00 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