# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al # implementation = 2025--Sharifi-H--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 Ti Ti Al Ti Al Al 0.02 6.954133520e+02 8.205602174e+03 1.028140289e+05 0.04 3.373286853e+02 3.620341894e+03 4.400192354e+04 0.06 2.202533478e+02 2.155921370e+03 2.553665024e+04 0.08 1.626789209e+02 1.455829595e+03 1.685684394e+04 0.10 1.286863023e+02 1.055361569e+03 1.196920789e+04 0.12 1.063475260e+02 8.010843850e+02 8.910587048e+03 0.14 9.057880543e+01 6.280995444e+02 6.858160167e+03 0.16 7.885673538e+01 5.044770353e+02 5.410802380e+03 0.18 6.979212447e+01 4.128034068e+02 4.351605415e+03 0.20 6.256026894e+01 3.428384880e+02 3.553960781e+03 0.22 5.664246515e+01 2.882003824e+02 2.939466088e+03 0.24 5.169723187e+01 2.447239014e+02 2.457234689e+03 0.26 4.749123708e+01 2.095860330e+02 2.072950668e+03 0.28 4.386001067e+01 1.808121109e+02 1.762727048e+03 0.30 4.068452969e+01 1.569836326e+02 1.509490653e+03 0.32 3.787667941e+01 1.370581095e+02 1.300762017e+03 0.34 3.536991671e+01 1.202541327e+02 1.127243071e+03 0.36 3.311310267e+01 1.059758958e+02 9.818915000e+02 0.38 3.106631805e+01 9.376224179e+01 8.592966724e+02 0.40 2.919796226e+01 8.325148881e+01 7.552492328e+02 0.42 2.748270276e+01 7.415665115e+01 6.664381665e+02 0.44 2.589999717e+01 6.624762916e+01 5.902332895e+02 0.46 2.443301251e+01 5.933821299e+01 5.245267649e+02 0.48 2.306782304e+01 5.327645137e+01 4.676158915e+02 0.50 2.179280593e+01 4.793740652e+01 4.181151742e+02 0.52 2.059818143e+01 4.321764776e+01 3.748897255e+02 0.54 1.947565845e+01 3.903101313e+01 3.370042203e+02 0.56 1.841815845e+01 3.530531195e+01 3.036833835e+02 0.58 1.741959864e+01 3.197974050e+01 2.742811966e+02 0.60 1.647471982e+01 2.900258879e+01 2.482566582e+02 0.62 1.557894875e+01 2.676126568e+01 2.251545792e+02 0.64 1.472828717e+01 2.635936593e+01 2.045902836e+02 0.66 1.391922168e+01 2.727672714e+01 1.862373133e+02 0.68 1.314865000e+01 2.901383965e+01 1.698175110e+02 0.70 1.241382040e+01 3.119747886e+01 1.550929773e+02 0.72 1.171228147e+01 3.355331262e+01 1.418595005e+02 0.74 1.104184029e+01 3.588413459e+01 1.299411797e+02 0.76 1.040052748e+01 3.805257043e+01 1.191859969e+02 0.78 9.786567785e+00 3.996734029e+01 1.094621533e+02 0.80 9.198355166e+00 4.157237523e+01 1.006550318e+02 0.82 8.634431727e+00 4.283819411e+01 9.266466413e+01 0.84 8.093469684e+00 4.375509578e+01 8.540361118e+01 0.86 7.574255981e+00 4.432780591e+01 7.879518652e+01 0.88 7.075679039e+00 4.457128065e+01 7.277195764e+01 0.90 6.596717331e+00 4.450744165e+01 6.727448037e+01 0.92 6.136429518e+00 4.416265304e+01 6.225022684e+01 0.94 5.693945848e+00 4.356578985e+01 5.765267227e+01 0.96 5.268460691e+00 4.274677884e+01 5.344048899e+01 0.98 4.859226001e+00 4.173551320e+01 4.956436999e+01 1.00 4.465545585e+00 4.056106344e+01 4.596041709e+01 1.02 4.086770074e+00 3.925112122e+01 4.261633517e+01 1.04 3.722292535e+00 3.783162517e+01 3.952021508e+01 1.06 3.375393588e+00 3.632652849e+01 3.665791631e+01 1.08 3.125213582e+00 3.475767447e+01 3.401414415e+01 1.10 2.975852798e+00 3.314475495e+01 3.157322160e+01 1.12 2.895310629e+00 3.150533018e+01 2.931962957e+01 1.14 2.858122200e+00 2.985489307e+01 2.723837337e+01 1.16 2.844248542e+00 2.820696575e+01 2.531521915e+01 1.18 2.838204793e+00 2.657321700e+01 2.353683447e+01 1.20 2.828304691e+00 2.496359292e+01 2.189085907e+01 1.22 2.806007567e+00 2.338645493e+01 2.036592532e+01 1.24 2.765357191e+00 2.184871963e+01 1.895164386e+01 1.26 2.702500241e+00 2.035599745e+01 1.763856548e+01 1.28 2.615275187e+00 1.891272748e+01 1.641812772e+01 1.30 2.502863215e+00 1.752230615e+01 1.528259287e+01 1.32 2.365492715e+00 1.618720901e+01 1.422498140e+01 1.34 2.204190950e+00 1.490910450e+01 1.323900452e+01 1.36 2.020576632e+00 1.368895923e+01 1.231899820e+01 1.38 1.816687721e+00 1.252713489e+01 1.145985982e+01 1.40 1.594839920e+00 1.142347653e+01 1.065698888e+01 1.42 1.357511381e+00 1.037739251e+01 9.906232158e+00 1.44 1.107249919e+00 9.387926603e+00 9.203833482e+00 1.46 8.465994421e-01 8.453821938e+00 8.546388034e+00 1.48 5.780426412e-01 7.573578361e+00 7.930801617e+00 1.50 3.039574459e-01 6.745503667e+00 7.354254837e+00 1.52 2.658497404e-02 5.967758282e+00 6.814171068e+00 1.54 -2.519929042e-01 5.238394190e+00 6.308188170e+00 1.56 -5.298680809e-01 4.555388645e+00 5.834133729e+00 1.58 -8.053142882e-01 3.916673218e+00 5.390003498e+00 1.60 -1.076789893e+00 3.320158636e+00 4.973942613e+00 1.62 -1.342936558e+00 2.763755827e+00 4.584229366e+00 1.64 -1.602574650e+00 2.245393585e+00 4.219261192e+00 1.66 -1.854696122e+00 1.763033225e+00 3.877542563e+00 1.68 -2.098455587e+00 1.314680576e+00 3.557674605e+00 1.70 -2.333160086e+00 8.983956346e-01 3.258346158e+00 1.72 -2.558257986e+00 5.123001522e-01 2.978326078e+00 1.74 -2.773327430e+00 1.545834500e-01 2.716456633e+00 1.76 -2.978064589e+00 -1.764933285e-01 2.471647785e+00 1.78 -3.172271981e+00 -4.825942985e-01 2.242872253e+00 1.80 -3.355847063e+00 -7.653070413e-01 2.029161228e+00 1.82 -3.528771197e+00 -1.026141801e+00 1.829600616e+00 1.84 -3.691099157e+00 -1.266531483e+00 1.643327737e+00 1.86 -3.842949221e+00 -1.487832325e+00 1.469528406e+00 1.88 -3.984493896e+00 -1.691325149e+00 1.307434306e+00 1.90 -4.115951344e+00 -1.878217043e+00 1.156320630e+00 1.92 -4.237577491e+00 -2.049643418e+00 1.015503926e+00 1.94 -4.349658822e+00 -2.206670349e+00 8.843401035e-01 1.96 -4.452505875e+00 -2.350297119e+00 7.622226007e-01 1.98 -4.546447386e+00 -2.481458925e+00 6.485806461e-01 2.00 -4.631825067e+00 -2.601029697e+00 5.428776241e-01 2.02 -4.708988997e+00 -2.709825131e+00 4.446095233e-01 2.04 -4.778293569e+00 -2.808605883e+00 3.533039128e-01 2.06 -4.840093977e+00 -2.898077977e+00 2.685218271e-01 2.08 -4.894743163e+00 -2.978897686e+00 1.898535494e-01 2.10 -4.942589068e+00 -3.051667451e+00 1.169150015e-01 2.12 -4.983972621e+00 -3.116947015e+00 4.934630950e-02 2.14 -5.019226057e+00 -3.175262050e+00 -1.319002562e-02 2.16 -5.048671458e+00 -3.227106175e+00 -7.101185140e-02 2.18 -5.072619601e+00 -3.272942815e+00 -1.244218035e-01 2.20 -5.091369074e+00 -3.313206942e+00 -1.737147306e-01 2.22 -5.105205634e+00 -3.348306720e+00 -2.191897577e-01 2.24 -5.114401778e+00 -3.378625042e+00 -2.611688387e-01 2.26 -5.119216497e+00 -3.404520974e+00 -3.000240883e-01 2.28 -5.119895193e+00 -3.426331108e+00 -3.362155781e-01 2.30 -5.116669732e+00 -3.444370823e+00 -3.703348244e-01 2.32 -5.109758860e+00 -3.458935461e+00 -4.031510392e-01 2.34 -5.099370560e+00 -3.470301428e+00 -4.356546636e-01 2.36 -5.085704123e+00 -3.478727201e+00 -4.690888690e-01 2.38 -5.068950572e+00 -3.484454274e+00 -5.049574059e-01 2.40 -5.049292959e+00 -3.487708018e+00 -5.449960100e-01 2.42 -5.026906646e+00 -3.488698473e+00 -5.910951556e-01 2.44 -5.001959579e+00 -3.487621071e+00 -6.451651469e-01 2.46 -4.974612548e+00 -3.484657286e+00 -7.089415580e-01 2.48 -4.945019448e+00 -3.479975224e+00 -7.837410685e-01 2.50 -4.913327519e+00 -3.473730146e+00 -8.701949729e-01 2.52 -4.879677588e+00 -3.466064933e+00 -9.680076265e-01 2.54 -4.844204299e+00 -3.457110499e+00 -1.075802970e+00 2.56 -4.807036335e+00 -3.446986146e+00 -1.191123260e+00 2.58 -4.768296637e+00 -3.435799881e+00 -1.310619978e+00 2.60 -4.728102613e+00 -3.423648692e+00 -1.430426631e+00 2.62 -4.686566338e+00 -3.410618794e+00 -1.546642136e+00 2.64 -4.643794755e+00 -3.396785858e+00 -1.655810356e+00 2.66 -4.599889863e+00 -3.382215236e+00 -1.755281107e+00 2.68 -4.554948904e+00 -3.366962181e+00 -1.843382926e+00 2.70 -4.509064541e+00 -3.351069249e+00 -1.919404313e+00 2.72 -4.462325034e+00 -3.334562120e+00 -1.983434617e+00 2.74 -4.414814404e+00 -3.317457537e+00 -2.036138115e+00 2.76 -4.366612603e+00 -3.299765154e+00 -2.078526167e+00 2.78 -4.317795666e+00 -3.281488034e+00 -2.111767710e+00 2.80 -4.268435868e+00 -3.262623317e+00 -2.137053077e+00 2.82 -4.218601872e+00 -3.243163066e+00 -2.155508765e+00 2.84 -4.168358870e+00 -3.223095302e+00 -2.168152433e+00 2.86 -4.117768725e+00 -3.202405201e+00 -2.175875743e+00 2.88 -4.066890102e+00 -3.181076441e+00 -2.179447740e+00 2.90 -4.015778603e+00 -3.159092642e+00 -2.179543453e+00 2.92 -3.964486886e+00 -3.136438850e+00 -2.176740408e+00 2.94 -3.913069046e+00 -3.113103000e+00 -2.171522390e+00 2.96 -3.861592177e+00 -3.089077292e+00 -2.164293733e+00 2.98 -3.810121641e+00 -3.064359407e+00 -2.155392202e+00 3.00 -3.758716939e+00 -3.038953501e+00 -2.145100131e+00 3.02 -3.707432161e+00 -3.012870926e+00 -2.133653856e+00 3.04 -3.656316393e+00 -2.986130632e+00 -2.121251587e+00 3.06 -3.605414104e+00 -2.958759227e+00 -2.108059915e+00 3.08 -3.554765500e+00 -2.930790692e+00 -2.094219172e+00 3.10 -3.504406851e+00 -2.902265769e+00 -2.079847840e+00 3.12 -3.454370806e+00 -2.873231052e+00 -2.065046162e+00 3.14 -3.404686668e+00 -2.843737846e+00 -2.049899111e+00 3.16 -3.355380664e+00 -2.813840854e+00 -2.034478842e+00 3.18 -3.306476188e+00 -2.783596782e+00 -2.018846701e+00 3.20 -3.257994029e+00 -2.753062934e+00 -2.003054900e+00 3.22 -3.209952581e+00 -2.722295872e+00 -1.987147899e+00 3.24 -3.162368038e+00 -2.691350225e+00 -1.971163563e+00 3.26 -3.115254575e+00 -2.660277680e+00 -1.955134121e+00 3.28 -3.068624517e+00 -2.629126193e+00 -1.939086977e+00 3.30 -3.022488492e+00 -2.597939454e+00 -1.923045393e+00 3.32 -2.976855578e+00 -2.566756574e+00 -1.907029056e+00 3.34 -2.931733431e+00 -2.535612012e+00 -1.891054576e+00 3.36 -2.887128414e+00 -2.504535683e+00 -1.875135889e+00 3.38 -2.843045707e+00 -2.473553231e+00 -1.859284621e+00 3.40 -2.799489413e+00 -2.442686420e+00 -1.843510387e+00 3.42 -2.756462657e+00 -2.411953603e+00 -1.827821056e+00 3.44 -2.713967676e+00 -2.381370236e+00 -1.812222976e+00 3.46 -2.672005899e+00 -2.350949398e+00 -1.796721169e+00 3.48 -2.630578031e+00 -2.320702300e+00 -1.781319509e+00 3.50 -2.589684116e+00 -2.290638757e+00 -1.766020865e+00 3.52 -2.549323610e+00 -2.260767616e+00 -1.750827241e+00 3.54 -2.509495437e+00 -2.231097128e+00 -1.735739887e+00 3.56 -2.470198050e+00 -2.201635277e+00 -1.720759406e+00 3.58 -2.431429478e+00 -2.172390044e+00 -1.705885848e+00 3.60 -2.393187376e+00 -2.143369629e+00 -1.691118786e+00 3.62 -2.355469071e+00 -2.114582627e+00 -1.676457397e+00 3.64 -2.318271596e+00 -2.086038156e+00 -1.661900524e+00 3.66 -2.281591734e+00 -2.057745939e+00 -1.647446737e+00 3.68 -2.245426045e+00 -2.029716338e+00 -1.633094382e+00 3.70 -2.209770898e+00 -2.001960340e+00 -1.618841634e+00 3.72 -2.174622496e+00 -1.974489475e+00 -1.604686536e+00 3.74 -2.139976899e+00 -1.947315680e+00 -1.590627036e+00 3.76 -2.105830042e+00 -1.920451096e+00 -1.576661023e+00 3.78 -2.072177750e+00 -1.893907795e+00 -1.562786356e+00 3.80 -2.039015755e+00 -1.867697452e+00 -1.549000886e+00 3.82 -2.006339700e+00 -1.841830977e+00 -1.535302485e+00 3.84 -1.974145150e+00 -1.816318113e+00 -1.521689059e+00 3.86 -1.942427597e+00 -1.791167040e+00 -1.508158570e+00 3.88 -1.911182465e+00 -1.766384012e+00 -1.494709044e+00 3.90 -1.880405111e+00 -1.741973053e+00 -1.481338589e+00 3.92 -1.850090830e+00 -1.717935751e+00 -1.468045399e+00 3.94 -1.820234853e+00 -1.694271166e+00 -1.454827763e+00 3.96 -1.790832346e+00 -1.670975864e+00 -1.441684071e+00 3.98 -1.761878404e+00 -1.648044093e+00 -1.428612817e+00 4.00 -1.733368034e+00 -1.625468062e+00 -1.415612602e+00 4.02 -1.705296125e+00 -1.603238334e+00 -1.402682136e+00 4.04 -1.677657385e+00 -1.581344274e+00 -1.389820234e+00 4.06 -1.650446233e+00 -1.559774535e+00 -1.377025822e+00 4.08 -1.623656597e+00 -1.538517528e+00 -1.364297928e+00 4.10 -1.597281546e+00 -1.517561858e+00 -1.351635686e+00 4.12 -1.571312621e+00 -1.496896691e+00 -1.339038329e+00 4.14 -1.545738573e+00 -1.476512032e+00 -1.326505190e+00 4.16 -1.520542945e+00 -1.456398907e+00 -1.314035691e+00 4.18 -1.495699299e+00 -1.436549452e+00 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