# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Al # implementation = 2025--Sharifi-H--Cu-Ti-Al--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 2025-07-01 r Al Al Al Cu Al Ti Cu Ti Ti Ti Cu Cu 0.02 1.028140289e+05 1.931880208e+05 8.205602174e+03 1.807710182e+04 6.954133520e+02 4.954943043e+05 0.04 4.400192354e+04 7.929072663e+04 3.620341894e+03 7.905300973e+03 3.373286853e+02 2.067715918e+05 0.06 2.553665024e+04 4.414875884e+04 2.155921370e+03 4.679474139e+03 2.202533478e+02 1.175313404e+05 0.08 1.685684394e+04 2.794735512e+04 1.455829595e+03 3.147732753e+03 1.626789209e+02 7.618510859e+04 0.10 1.196920789e+04 1.901302321e+04 1.055361569e+03 2.276756560e+03 1.286863023e+02 5.320232879e+04 0.12 8.910587048e+03 1.354652518e+04 8.010843850e+02 1.726524435e+03 1.063475260e+02 3.899033190e+04 0.14 6.858160167e+03 9.966567257e+03 6.280995444e+02 1.353794992e+03 9.057880543e+01 2.956217573e+04 0.16 5.410802380e+03 7.507556378e+03 5.044770353e+02 1.088389544e+03 7.885673538e+01 2.298867779e+04 0.18 4.351605415e+03 5.758224395e+03 4.128034068e+02 8.921883953e+02 6.979212447e+01 1.823308975e+04 0.20 3.553960781e+03 4.480080996e+03 3.428384880e+02 7.428551755e+02 6.256026894e+01 1.469336997e+04 0.22 2.939466088e+03 3.526455540e+03 2.882003824e+02 6.265123366e+02 5.664246515e+01 1.199838587e+04 0.24 2.457234689e+03 2.802884063e+03 2.447239014e+02 5.341263380e+02 5.169723187e+01 9.908314076e+03 0.26 2.072950668e+03 2.246231384e+03 2.095860330e+02 4.595883818e+02 4.749123708e+01 8.262186709e+03 0.28 1.762727048e+03 1.813007635e+03 1.808121109e+02 3.986340716e+02 4.386001067e+01 6.948548224e+03 0.30 1.509490653e+03 1.472504603e+03 1.569836326e+02 3.482059796e+02 4.068452969e+01 5.888216958e+03 0.32 1.300762017e+03 1.202586931e+03 1.370581095e+02 3.060615232e+02 3.787667941e+01 5.023710898e+03 0.34 1.127243071e+03 9.870185016e+02 1.202541327e+02 2.705232332e+02 3.536991671e+01 4.312525978e+03 0.36 9.818915000e+02 8.137132072e+02 1.059758958e+02 2.403149637e+02 3.311310267e+01 3.722734097e+03 0.38 8.592966724e+02 6.735585881e+02 9.376224179e+01 2.144514149e+02 3.106631805e+01 3.230018814e+03 0.40 7.552492328e+02 5.596074167e+02 8.325148881e+01 1.921619076e+02 2.919796226e+01 2.815634660e+03 0.42 6.664381665e+02 4.665114224e+02 7.415665115e+01 1.728367070e+02 2.748270276e+01 2.464974559e+03 0.44 5.902332895e+02 3.901172388e+02 6.624762916e+01 1.559884517e+02 2.589999717e+01 2.166544845e+03 0.46 5.245267649e+02 3.271742444e+02 5.933821299e+01 1.412240182e+02 2.443301251e+01 1.911221691e+03 0.48 4.676158915e+02 2.751204398e+02 5.327645137e+01 1.282236801e+02 2.306782304e+01 1.691704041e+03 0.50 4.181151742e+02 2.319235080e+02 4.793740652e+01 1.167254423e+02 2.179280593e+01 1.502105674e+03 0.52 3.748897255e+02 1.959618429e+02 4.321764776e+01 1.065131452e+02 2.059818143e+01 1.337648283e+03 0.54 3.370042203e+02 1.659345413e+02 3.903101313e+01 9.740732097e+01 1.947565845e+01 1.194427931e+03 0.56 3.036833835e+02 1.407927169e+02 3.530531195e+01 8.925809094e+01 1.841815845e+01 1.069235663e+03 0.58 2.742811966e+02 1.196867699e+02 3.197974050e+01 8.193960958e+01 1.741959864e+01 9.594188230e+02 0.60 2.482566582e+02 1.019255403e+02 2.900258879e+01 7.534567273e+01 1.647471982e+01 8.627727970e+02 0.62 2.251545792e+02 8.694448788e+01 2.676126568e+01 6.938622253e+01 1.557894875e+01 7.774559690e+02 0.64 2.045902836e+02 7.428077666e+01 2.635936593e+01 6.398454984e+01 1.472828717e+01 7.019225457e+02 0.66 1.862373133e+02 6.355361304e+01 2.727672714e+01 5.907503489e+01 1.391922168e+01 6.348690383e+02 0.68 1.698175110e+02 5.444867798e+01 2.901383965e+01 5.460131555e+01 1.314865000e+01 5.751914621e+02 0.70 1.550929773e+02 4.670573566e+01 3.119747886e+01 5.051479386e+01 1.241382040e+01 5.219509113e+02 0.72 1.418595005e+02 4.010870750e+01 3.355331262e+01 4.677340942e+01 1.171228147e+01 4.743456724e+02 0.74 1.299411797e+02 3.447770524e+01 3.588413459e+01 4.334063019e+01 1.104184029e+01 4.316885815e+02 0.76 1.191859969e+02 2.966259983e+01 3.805257043e+01 4.018461676e+01 1.040052748e+01 3.933885230e+02 0.78 1.094621533e+02 2.553780655e+01 3.996734029e+01 3.727752691e+01 9.786567785e+00 3.589352330e+02 0.80 1.006550318e+02 2.199804929e+01 4.157237523e+01 3.459493614e+01 9.198355166e+00 3.278867924e+02 0.82 9.266466413e+01 1.895489964e+01 4.283819411e+01 3.211535152e+01 8.634431727e+00 2.998592632e+02 0.84 8.540361118e+01 1.633394175e+01 4.375509578e+01 2.982113994e+01 8.093469684e+00 2.745180749e+02 0.86 7.879518652e+01 1.407244526e+01 4.432780591e+01 2.835446255e+01 7.574255981e+00 2.515708458e+02 0.88 7.277195764e+01 1.211744436e+01 4.457128065e+01 2.902966579e+01 7.075679039e+00 2.307613616e+02 0.90 6.727448037e+01 1.042415072e+01 4.450744165e+01 3.106261587e+01 6.596717331e+00 2.118645162e+02 0.92 6.225022684e+01 8.954638725e+00 4.416265304e+01 3.379182897e+01 6.136429518e+00 1.946820473e+02 0.94 5.765267227e+01 7.676750958e+00 4.356578985e+01 3.674709685e+01 5.693945848e+00 1.790389199e+02 0.96 5.344048899e+01 6.563187569e+00 4.274677884e+01 3.960473488e+01 5.268460691e+00 1.647802584e+02 0.98 4.956436999e+01 5.590745610e+00 4.173551320e+01 4.215221093e+01 4.859226001e+00 1.517687326e+02 1.00 4.596041709e+01 4.739681814e+00 4.056106344e+01 4.426029405e+01 4.465545585e+00 1.398823195e+02 1.02 4.261633517e+01 3.993179136e+00 3.925112122e+01 4.586125626e+01 4.086770074e+00 1.290123884e+02 1.04 3.952021508e+01 3.336898737e+00 3.783162517e+01 4.693187814e+01 3.722292535e+00 1.190620447e+02 1.06 3.665791631e+01 2.758602290e+00 3.632652849e+01 4.748030102e+01 3.375393588e+00 1.098778159e+02 1.08 3.401414415e+01 2.247833117e+00 3.475767447e+01 4.753594063e+01 3.125213582e+00 1.006654129e+02 1.10 3.157322160e+01 1.795647546e+00 3.314475495e+01 4.714181728e+01 2.975852798e+00 9.146379971e+01 1.12 2.931962957e+01 1.394388090e+00 3.150533018e+01 4.634880373e+01 2.895310629e+00 8.251005063e+01 1.14 2.723837337e+01 1.037491608e+00 2.985489307e+01 4.521137608e+01 2.858122200e+00 7.396440465e+01 1.16 2.531521915e+01 7.193265098e-01 2.820696575e+01 4.378453971e+01 2.844248542e+00 6.592898332e+01 1.18 2.353683447e+01 4.350548616e-01 2.657321700e+01 4.212166917e+01 2.838204793e+00 5.846237608e+01 1.20 2.189085907e+01 1.805152779e-01 2.496359292e+01 4.027304980e+01 2.828304691e+00 5.159102094e+01 1.22 2.036592532e+01 -4.787672587e-02 2.338645493e+01 3.828495678e+01 2.806007567e+00 4.531804184e+01 1.24 1.895164386e+01 -2.532133720e-01 2.184871963e+01 3.619913661e+01 2.765357191e+00 3.963006341e+01 1.26 1.763856548e+01 -4.381667832e-01 2.035599745e+01 3.405258836e+01 2.702500241e+00 3.450243739e+01 1.28 1.641812772e+01 -6.050505184e-01 1.891272748e+01 3.187756257e+01 2.615275187e+00 2.990321313e+01 1.30 1.528259287e+01 -7.558720184e-01 1.752230615e+01 2.970171121e+01 2.502863215e+00 2.579612199e+01 1.32 1.422498140e+01 -8.923774937e-01 1.618720901e+01 2.754834122e+01 2.365492715e+00 2.214279285e+01 1.34 1.323900452e+01 -1.016090296e+00 1.490910450e+01 2.543673978e+01 2.204190950e+00 1.890436756e+01 1.36 1.231899820e+01 -1.128343762e+00 1.368895923e+01 2.338253359e+01 2.020576632e+00 1.604265299e+01 1.38 1.145985982e+01 -1.230309421e+00 1.252713489e+01 2.139806357e+01 1.816687721e+00 1.352091593e+01 1.40 1.065698888e+01 -1.323021181e+00 1.142347653e+01 1.949275911e+01 1.594839920e+00 1.130440623e+01 1.42 9.906232158e+00 -1.407396099e+00 1.037739251e+01 1.767350130e+01 1.357511381e+00 9.360675047e+00 1.44 9.203833482e+00 -1.484252369e+00 9.387926603e+00 1.594496799e+01 1.107249919e+00 7.659739491e+00 1.46 8.546388034e+00 -1.554328573e+00 8.453821938e+00 1.430995469e+01 8.465994421e-01 6.174135775e+00 1.48 7.930801617e+00 -1.618296375e+00 7.573578361e+00 1.276966948e+01 5.780426412e-01 4.878891588e+00 1.50 7.354254837e+00 -1.676766009e+00 6.745503667e+00 1.132400012e+01 3.039574459e-01 3.751442094e+00 1.52 6.814171068e+00 -1.730295877e+00 5.967758282e+00 9.971753032e+00 2.658497404e-02 2.771509060e+00 1.54 6.308188170e+00 -1.779400971e+00 5.238394190e+00 8.710865388e+00 -2.519929042e-01 1.920956091e+00 1.56 5.834133729e+00 -1.824559845e+00 4.555388645e+00 7.538590984e+00 -5.298680809e-01 1.183631264e+00 1.58 5.390003498e+00 -1.866220265e+00 3.916673218e+00 6.451661730e+00 -8.053142882e-01 5.452050601e-01 1.60 4.973942613e+00 -1.904804685e+00 3.320158636e+00 5.446426729e+00 -1.076789893e+00 -6.991532406e-03 1.62 4.584229366e+00 -1.940718097e+00 2.763755827e+00 4.518970638e+00 -1.342936558e+00 -4.841239578e-01 1.64 4.219261192e+00 -1.974351151e+00 2.245393585e+00 3.665213499e+00 -1.602574650e+00 -8.960037601e-01 1.66 3.877542563e+00 -2.006079635e+00 1.763033225e+00 2.880993950e+00 -1.854696122e+00 -1.251229513e+00 1.68 3.557674605e+00 -2.036263209e+00 1.314680576e+00 2.162137662e+00 -2.098455587e+00 -1.557317467e+00 1.70 3.258346158e+00 -2.065243518e+00 8.983956346e-01 1.504512864e+00 -2.333160086e+00 -1.820821962e+00 1.72 2.978326078e+00 -2.093341675e+00 5.123001522e-01 9.040745484e-01 -2.558257986e+00 -2.047445458e+00 1.74 2.716456633e+00 -2.120855161e+00 1.545834500e-01 3.568989459e-01 -2.773327430e+00 -2.242138160e+00 1.76 2.471647785e+00 -2.148054195e+00 -1.764933285e-01 -1.407903759e-01 -2.978064589e+00 -2.409188076e+00 1.78 2.242872253e+00 -2.175177685e+00 -4.825942985e-01 -5.926035295e-01 -3.172271981e+00 -2.552301787e+00 1.80 2.029161228e+00 -2.202428886e+00 -7.653070413e-01 -1.001971272e+00 -3.355847063e+00 -2.674676553e+00 1.82 1.829600616e+00 -2.229970961e+00 -1.026141801e+00 -1.372136602e+00 -3.528771197e+00 -2.779064578e+00 1.84 1.643327737e+00 -2.257922692e+00 -1.266531483e+00 -1.706142561e+00 -3.691099157e+00 -2.867828641e+00 1.86 1.469528406e+00 -2.286354621e+00 -1.487832325e+00 -2.006834498e+00 -3.842949221e+00 -2.942992938e+00 1.88 1.307434306e+00 -2.315285988e+00 -1.691325149e+00 -2.276871848e+00 -3.984493896e+00 -3.006289148e+00 1.90 1.156320630e+00 -2.344682812e+00 -1.878217043e+00 -2.518732084e+00 -4.115951344e+00 -3.059195460e+00 1.92 1.015503926e+00 -2.374457523e+00 -2.049643418e+00 -2.734715983e+00 -4.237577491e+00 -3.102970808e+00 1.94 8.843401035e-01 -2.404470483e+00 -2.206670349e+00 -2.926954194e+00 -4.349658822e+00 -3.138684849e+00 1.96 7.622226007e-01 -2.434533678e+00 -2.350297119e+00 -3.097414725e+00 -4.452505875e+00 -3.167244128e+00 1.98 6.485806461e-01 -2.464416740e+00 -2.481458925e+00 -3.247911183e+00 -4.546447386e+00 -3.189414935e+00 2.00 5.428776241e-01 -2.493855256e+00 -2.601029697e+00 -3.380112940e+00 -4.631825067e+00 -3.205843216e+00 2.02 4.446095233e-01 -2.522561138e+00 -2.709825131e+00 -3.495557194e+00 -4.708988997e+00 -3.217071860e+00 2.04 3.533039128e-01 -2.550230458e+00 -2.808605883e+00 -3.595659520e+00 -4.778293569e+00 -3.223555765e+00 2.06 2.685218271e-01 -2.576527416e+00 -2.898077977e+00 -3.681723349e+00 -4.840093977e+00 -3.225674884e+00 2.08 1.898535494e-01 -2.601121558e+00 -2.978897686e+00 -3.754948713e+00 -4.894743163e+00 -3.223747986e+00 2.10 1.169150015e-01 -2.623718470e+00 -3.051667451e+00 -3.816440319e+00 -4.942589068e+00 -3.218060140e+00 2.12 4.934630950e-02 -2.644068639e+00 -3.116947015e+00 -3.867214970e+00 -4.983972621e+00 -3.208880312e+00 2.14 -1.319002562e-02 -2.661973800e+00 -3.175262050e+00 -3.908208426e+00 -5.019226057e+00 -3.196463067e+00 2.16 -7.101185140e-02 -2.677290441e+00 -3.227106175e+00 -3.940281727e+00 -5.048671458e+00 -3.181049242e+00 2.18 -1.244218035e-01 -2.689930309e+00 -3.272942815e+00 -3.964227017e+00 -5.072619601e+00 -3.162866597e+00 2.20 -1.737147306e-01 -2.699858094e+00 -3.313206942e+00 -3.980772924e+00 -5.091369074e+00 -3.142130428e+00 2.22 -2.191897577e-01 -2.707086710e+00 -3.348306720e+00 -3.990589522e+00 -5.105205634e+00 -3.119044162e+00 2.24 -2.611688387e-01 -2.711670847e+00 -3.378625042e+00 -3.994292895e+00 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