# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-Ti-Mn--LAMMPS--ipr1 # composition = CoTi3 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2025-07-01 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.372231364e+02 nan nan 0.92 1.341612467e+02 nan nan 0.94 1.327662569e+02 nan nan 0.96 1.322509820e+02 nan nan 0.98 1.320549217e+02 1.485995792e+02 nan 1.00 1.317927823e+02 1.447842669e+02 nan 1.02 1.312131971e+02 1.419732058e+02 1.210261647e+02 1.04 1.301657858e+02 1.399021427e+02 1.188677904e+02 1.06 1.285779059e+02 1.381841840e+02 1.176396441e+02 1.08 1.264880338e+02 1.367002893e+02 1.171577103e+02 1.10 1.239164844e+02 1.352713348e+02 1.171272837e+02 1.12 1.208821401e+02 1.337148828e+02 1.172355813e+02 1.14 1.174248758e+02 1.319135446e+02 1.172599040e+02 1.16 1.135975156e+02 1.297992762e+02 1.170482374e+02 1.18 1.094598345e+02 1.273409723e+02 1.165036516e+02 1.20 1.050741255e+02 1.245345827e+02 1.155715837e+02 1.22 1.005020031e+02 1.213952927e+02 1.142295224e+02 1.24 9.580217722e+01 1.179513988e+02 1.124787004e+02 1.26 9.102898222e+01 1.142395525e+02 1.103374383e+02 1.28 8.623148283e+01 1.103011180e+02 1.078358598e+02 1.30 8.145301902e+01 1.061794268e+02 1.050117361e+02 1.32 7.673107494e+01 1.019177480e+02 1.019072528e+02 1.34 7.209738342e+01 9.755783108e+01 9.856653400e+01 1.36 6.757819465e+01 9.313890004e+01 9.503377996e+01 1.38 6.319465416e+01 8.869699898e+01 9.135189950e+01 1.40 5.896324430e+01 8.426461136e+01 8.756154067e+01 1.42 5.489625985e+01 7.987048623e+01 8.370043645e+01 1.44 5.100230406e+01 7.553962062e+01 7.980300015e+01 1.46 4.728676949e+01 7.129335492e+01 7.590011331e+01 1.48 4.375229705e+01 6.714954860e+01 7.201906197e+01 1.50 4.039920612e+01 6.312281019e+01 6.818358456e+01 1.52 3.722589065e+01 5.922475988e+01 6.441400010e+01 1.54 3.422917815e+01 5.546431030e+01 6.072739445e+01 1.56 3.140465093e+01 5.184795256e+01 5.713784443e+01 1.58 2.874692967e+01 4.838003847e+01 5.365666436e+01 1.60 2.624992093e+01 4.506305341e+01 5.029266467e+01 1.62 2.390703053e+01 4.189787425e+01 4.705241188e+01 1.64 2.171134531e+01 3.888400998e+01 4.394048416e+01 1.66 1.965578596e+01 3.601982319e+01 4.095971743e+01 1.68 1.773323383e+01 3.330273141e+01 3.811143791e+01 1.70 1.593663446e+01 3.072938828e+01 3.539567948e+01 1.72 1.425908141e+01 2.829584500e+01 3.281138427e+01 1.74 1.269388042e+01 2.599769167e+01 3.035658547e+01 1.76 1.123459810e+01 2.383017024e+01 2.802857279e+01 1.78 9.875097901e+00 2.178826733e+01 2.582404051e+01 1.80 8.609561252e+00 1.986680032e+01 2.373921886e+01 1.82 7.432478521e+00 1.806049317e+01 2.176998965e+01 1.84 6.338632994e+00 1.636404104e+01 1.991198709e+01 1.86 5.323092276e+00 1.477216502e+01 1.816068493e+01 1.88 4.381199359e+00 1.327965836e+01 1.651147095e+01 1.90 3.508560798e+00 1.188142453e+01 1.495971011e+01 1.92 2.701021533e+00 1.057250813e+01 1.350079733e+01 1.94 1.954644394e+00 9.348119275e+00 1.213020104e+01 1.96 1.265699923e+00 8.203652341e+00 1.084349851e+01 1.98 6.306571870e-01 7.134699676e+00 9.636403906e+00 2.00 4.617496050e-02 6.137060763e+00 8.504789681e+00 2.02 -4.909067547e-01 5.206740555e+00 7.444694649e+00 2.04 -9.835748950e-01 4.339933924e+00 6.452317423e+00 2.06 -1.434651208e+00 3.533017652e+00 5.524014871e+00 2.08 -1.846799833e+00 2.782545656e+00 4.656301789e+00 2.10 -2.222534507e+00 2.085244268e+00 3.845849965e+00 2.12 -2.564225761e+00 1.438006707e+00 3.089486125e+00 2.14 -2.874107836e+00 8.378874494e-01 2.384189280e+00 2.16 -3.154285279e+00 2.820908597e-01 1.727087703e+00 2.18 -3.406739299e+00 -2.321442160e-01 1.115455459e+00 2.20 -3.633333906e+00 -7.075137646e-01 5.467085038e-01 2.22 -3.835821753e+00 -1.146533604e+00 1.840046172e-02 2.24 -4.015923209e+00 -1.551546667e+00 -4.717818589e-01 2.26 -4.175525955e+00 -1.924734520e+00 -9.260231923e-01 2.28 -4.316419002e+00 -2.268128158e+00 -1.346384688e+00 2.30 -4.440224302e+00 -2.583618124e+00 -1.734808896e+00 2.32 -4.548412473e+00 -2.872964500e+00 -2.093125573e+00 2.34 -4.642318437e+00 -3.137809985e+00 -2.423063023e+00 2.36 -4.723155523e+00 -3.379691685e+00 -2.726258345e+00 2.38 -4.792027128e+00 -3.600048979e+00 -3.004262525e+00 2.40 -4.849948765e+00 -3.800230504e+00 -3.258544886e+00 2.42 -4.897927669e+00 -3.981500587e+00 -3.490497314e+00 2.44 -4.936908838e+00 -4.145045159e+00 -3.701438260e+00 2.46 -4.967741524e+00 -4.291977194e+00 -3.892616512e+00 2.48 -4.991188718e+00 -4.423341740e+00 -4.065214808e+00 2.50 -5.007935915e+00 -4.540145876e+00 -4.220391244e+00 2.52 -5.018599015e+00 -4.643467846e+00 -4.359439790e+00 2.54 -5.023731456e+00 -4.734347299e+00 -4.483620432e+00 2.56 -5.023830635e+00 -4.813764544e+00 -4.594088157e+00 2.58 -5.019343696e+00 -4.882638503e+00 -4.691901955e+00 2.60 -5.010672738e+00 -4.941809161e+00 -4.778033138e+00 2.62 -4.998179497e+00 -4.992044002e+00 -4.853372922e+00 2.64 -4.982189557e+00 -5.034044605e+00 -4.918739384e+00 2.66 -4.962996131e+00 -5.068452646e+00 -4.974883804e+00 2.68 -4.940863454e+00 -5.095855348e+00 -5.022496461e+00 2.70 -4.916029826e+00 -5.116790440e+00 -5.062211935e+00 2.72 -4.888710334e+00 -5.131750672e+00 -5.094613944e+00 2.74 -4.859085315e+00 -5.141187899e+00 -5.120239759e+00 2.76 -4.827225074e+00 -5.145516812e+00 -5.139584246e+00 2.78 -4.793439276e+00 -5.145118311e+00 -5.153103537e+00 2.80 -4.757964742e+00 -5.140342570e+00 -5.161218396e+00 2.82 -4.720808531e+00 -5.131511826e+00 -5.164317285e+00 2.84 -4.682089422e+00 -5.118922895e+00 -5.162759156e+00 2.86 -4.641915439e+00 -5.102849466e+00 -5.156876056e+00 2.88 -4.600384934e+00 -5.083544174e+00 -5.146975471e+00 2.90 -4.557587550e+00 -5.061240479e+00 -5.133341865e+00 2.92 -4.513605057e+00 -5.036154371e+00 -5.116239628e+00 2.94 -4.468515297e+00 -5.008494417e+00 -5.095927003e+00 2.96 -4.422401412e+00 -4.978486060e+00 -5.072692058e+00 2.98 -4.375341275e+00 -4.946343179e+00 -5.046809656e+00 3.00 -4.327404805e+00 -4.912260768e+00 -5.018530084e+00 3.02 -4.278654629e+00 -4.876416649e+00 -4.988081277e+00 3.04 -4.229146660e+00 -4.838973024e+00 -4.955670851e+00 3.06 -4.178930593e+00 -4.800077887e+00 -4.921487954e+00 3.08 -4.128050319e+00 -4.759866315e+00 -4.885704963e+00 3.10 -4.076544267e+00 -4.718461626e+00 -4.848479033e+00 3.12 -4.024445690e+00 -4.675976440e+00 -4.809953497e+00 3.14 -3.971782886e+00 -4.632513640e+00 -4.770259163e+00 3.16 -3.918579382e+00 -4.588167235e+00 -4.729515477e+00 3.18 -3.864854086e+00 -4.543023147e+00 -4.687831596e+00 3.20 -3.810621414e+00 -4.497159915e+00 -4.645307356e+00 3.22 -3.755891411e+00 -4.450649335e+00 -4.602034156e+00 3.24 -3.700669869e+00 -4.403557022e+00 -4.558095765e+00 3.26 -3.644958453e+00 -4.355942927e+00 -4.513569049e+00 3.28 -3.588754829e+00 -4.307861781e+00 -4.468524636e+00 3.30 -3.532052810e+00 -4.259363505e+00 -4.423027522e+00 3.32 -3.474842502e+00 -4.210493561e+00 -4.377137610e+00 3.34 -3.417110466e+00 -4.161293268e+00 -4.330910215e+00 3.36 -3.358839885e+00 -4.111800083e+00 -4.284396506e+00 3.38 -3.300010753e+00 -4.062047854e+00 -4.237643916e+00 3.40 -3.240600087e+00 -4.012067040e+00 -4.190696509e+00 3.42 -3.180582186e+00 -3.961884920e+00 -4.143595317e+00 3.44 -3.119928945e+00 -3.911525778e+00 -4.096378636e+00 3.46 -3.058610263e+00 -3.861011076e+00 -4.049082299e+00 3.48 -2.996594558e+00 -3.810359613e+00 -4.001737556e+00 3.50 -2.933849438e+00 -3.759587665e+00 -3.954313838e+00 3.52 -2.870342546e+00 -3.708709119e+00 -3.906674562e+00 3.54 -2.806042625e+00 -3.657735584e+00 -3.859112951e+00 3.56 -2.740920835e+00 -3.606676493e+00 -3.811863768e+00 3.58 -2.674952357e+00 -3.555539184e+00 -3.764711366e+00 3.60 -2.608118317e+00 -3.504328968e+00 -3.717680112e+00 3.62 -2.540408055e+00 -3.453049187e+00 -3.670793339e+00 3.64 -2.471821747e+00 -3.401701256e+00 -3.624073457e+00 3.66 -2.402373394e+00 -3.350284703e+00 -3.577542044e+00 3.68 -2.332094135e+00 -3.298797198e+00 -3.531219929e+00 3.70 -2.261035840e+00 -3.247234589e+00 -3.485127266e+00 3.72 -2.189274876e+00 -3.195590941e+00 -3.439283594e+00 3.74 -2.116915899e+00 -3.143858584e+00 -3.393707886e+00 3.76 -2.044095469e+00 -3.092028179e+00 -3.348418593e+00 3.78 -1.970985213e+00 -3.040088805e+00 -3.303433673e+00 3.80 -1.897794225e+00 -2.988028076e+00 -3.258770617e+00 3.82 -1.824770312e+00 -2.935832299e+00 -3.214446459e+00 3.84 -1.752199713e+00 -2.883486676e+00 -3.170477795e+00 3.86 -1.680404905e+00 -2.830975569e+00 -3.126880784e+00 3.88 -1.609740157e+00 -2.778282840e+00 -3.083671154e+00 3.90 -1.540584656e+00 -2.725392277e+00 -3.040864210e+00 3.92 -1.473333140e+00 -2.672288122e+00 -2.998474837e+00 3.94 -1.408384246e+00 -2.618955724e+00 -2.956517518e+00 3.96 -1.346126995e+00 -2.565382324e+00 -2.915006343e+00 3.98 -1.286926126e+00 -2.511557994e+00 -2.873955034e+00 4.00 -1.231107170e+00 -2.457476731e+00 -2.833376971e+00 4.02 -1.181712215e+00 -2.403137727e+00 -2.793285220e+00 4.04 -1.184403886e+00 -2.348546804e+00 -2.753692564e+00 4.06 -1.552742402e+00 -2.293718002e+00 -2.714611532e+00 4.08 -1.596389729e+00 -2.238675311e+00 -2.676054433e+00 4.10 -1.555194402e+00 -2.183454487e+00 -2.638033376e+00 4.12 -1.528161484e+00 -2.128104905e+00 -2.600560293e+00 4.14 -1.501506800e+00 -2.072691355e+00 -2.563646953e+00 4.16 -1.475228234e+00 -2.017295682e+00 -2.527304966e+00 4.18 -1.449323676e+00 -1.962018119e+00 -2.491545789e+00 4.20 -1.423791026e+00 -1.906978164e+00 -2.456380713e+00 4.22 -1.398628202e+00 -1.852314823e+00 -2.421820857e+00 4.24 -1.373833140e+00 -1.798186039e+00 -2.387877145e+00 4.26 -1.349403800e+00 -1.743342940e+00 -2.354560291e+00 4.28 -1.325338161e+00 -1.658847388e+00 -2.321880774e+00 4.30 -1.301634226e+00 -1.466963675e+00 -2.289848806e+00 4.32 -1.278290019e+00 -1.186203766e+00 -2.258474309e+00 4.34 -1.255303585e+00 -1.102575002e+00 -2.227766881e+00 4.36 -1.232672988e+00 -1.077857145e+00 -2.197735764e+00 4.38 -1.210396308e+00 -1.054622339e+00 -2.168389802e+00 4.40 -1.189918511e+00 -1.032707084e+00 -2.139737406e+00 4.42 -1.183031822e+00 -1.011955130e+00 -2.111786504e+00 4.44 -1.091149805e+00 -9.922221028e-01 -2.084544495e+00 4.46 -8.512428693e-01 -9.733787641e-01 -2.058018188e+00 4.48 -7.208556002e-01 -9.553129004e-01 -2.032213740e+00 4.50 -7.103044632e-01 -9.379299543e-01 -2.007136588e+00 4.52 -6.999336452e-01 -9.211525817e-01 -1.982791366e+00 4.54 -6.897428490e-01 -9.049193774e-01 -1.959181825e+00 4.56 -6.797317862e-01 -8.891830368e-01 -1.936310729e+00 4.58 -6.699001745e-01 -8.739082093e-01 -1.914179758e+00 4.60 -6.602477343e-01 -8.590692721e-01 -1.892789389e+00 4.62 -6.507741845e-01 -8.446482048e-01 -1.872138776e+00 4.64 -6.414792372e-01 -8.306326894e-01 -1.852225618e+00 4.66 -6.323625915e-01 -8.170145071e-01 -1.833046016e+00 4.68 -6.234239263e-01 -8.037882520e-01 -1.814594331e+00 4.70 -6.146628917e-01 -7.909503499e-01 -1.796863022e+00 4.72 -6.060790991e-01 -7.784983398e-01 -1.779842497e+00 4.74 -5.976721098e-01 -7.664303692e-01 -1.763520949e+00 4.76 -5.894414218e-01 -7.547448494e-01 -1.747884200e+00 4.78 -5.813864545e-01 -7.434402239e-01 -1.732915547e+00 4.80 -5.735065321e-01 -7.325148099e-01 -1.718595622e+00 4.82 -5.658008639e-01 -7.219666840e-01 -1.704902268e+00 4.84 -5.582685233e-01 -7.117935911e-01 -1.691810427e+00 4.86 -5.509084230e-01 -7.019928638e-01 -1.679292071e+00 4.88 -5.437192890e-01 -6.925613431e-01 -1.667316156e+00 4.90 -5.366996311e-01 -6.834952975e-01 -1.655848628e+00 4.92 -5.285950527e-01 -6.731339224e-01 -1.641517489e+00 4.94 -5.033770396e-01 -6.403150579e-01 -1.581072002e+00 4.96 -4.192053506e-01 -5.303940095e-01 -1.354668590e+00 4.98 -2.253469495e-01 -2.807438491e-01 -7.775086145e-01 5.00 -6.960752631e-24 -6.307445924e-23 -3.135917978e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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