# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Ni # implementation = 2025--Sharifi-H--Fe-Ti-Ni--LAMMPS--ipr1 # composition = NiTi3 # 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 4.255002216e+02 nan nan 0.92 4.146957248e+02 nan nan 0.94 4.017578882e+02 nan nan 0.96 3.870294323e+02 nan nan 0.98 3.708736416e+02 3.846152416e+02 nan 1.00 3.536495623e+02 3.766445565e+02 nan 1.02 3.356957833e+02 3.666139272e+02 4.963399423e+02 1.04 3.173205402e+02 3.548692821e+02 4.844956077e+02 1.06 2.987992877e+02 3.417601315e+02 4.707003324e+02 1.08 2.804266085e+02 3.277703624e+02 4.555198080e+02 1.10 2.624032279e+02 3.132081610e+02 4.392844762e+02 1.12 2.448669292e+02 2.982792141e+02 4.221978494e+02 1.14 2.279271997e+02 2.831699077e+02 4.044594676e+02 1.16 2.116676089e+02 2.680448931e+02 3.862591950e+02 1.18 1.961486143e+02 2.530463989e+02 3.677740089e+02 1.20 1.814104667e+02 2.382946125e+02 3.491663007e+02 1.22 1.674760831e+02 2.238887810e+02 3.305831873e+02 1.24 1.543537910e+02 2.099087598e+02 3.121564328e+02 1.26 1.420398709e+02 1.964168179e+02 2.940027165e+02 1.28 1.305208617e+02 1.834595598e+02 2.762240781e+02 1.30 1.197756132e+02 1.710698606e+02 2.589084283e+02 1.32 1.097770840e+02 1.592687206e+02 2.421300895e+02 1.34 1.004938939e+02 1.480670245e+02 2.259503570e+02 1.36 9.189168368e+01 1.374671686e+02 2.104180955e+02 1.38 8.393429629e+01 1.274645406e+02 1.955704027e+02 1.40 7.658456202e+01 1.180488428e+02 1.814333521e+02 1.42 6.980502343e+01 1.092052601e+02 1.680228562e+02 1.44 6.355854218e+01 1.009154812e+02 1.553455989e+02 1.46 5.780877476e+01 9.315857952e+01 1.433999847e+02 1.48 5.252053587e+01 8.591176512e+01 1.321771880e+02 1.50 4.766006654e+01 7.915102044e+01 1.216622237e+02 1.52 4.319522260e+01 7.285163052e+01 1.118350068e+02 1.54 3.909559720e+01 6.698862042e+01 1.026713710e+02 1.56 3.533258959e+01 6.153710901e+01 9.414402060e+01 1.58 3.187943043e+01 5.647259493e+01 8.622339986e+01 1.60 2.871117106e+01 5.177118078e+01 7.887846673e+01 1.62 2.580464707e+01 4.740974345e+01 7.207736529e+01 1.64 2.313842674e+01 4.336605899e+01 6.578799687e+01 1.66 2.069274073e+01 3.961888074e+01 5.997849297e+01 1.68 1.844940119e+01 3.614798395e+01 5.461759675e+01 1.70 1.639170833e+01 3.293419248e+01 4.967496209e+01 1.72 1.450433640e+01 2.995938891e+01 4.512137927e+01 1.74 1.277322222e+01 2.720651102e+01 4.092893767e+01 1.76 1.118546555e+01 2.465953691e+01 3.707113457e+01 1.78 9.729238055e+00 2.230346071e+01 3.352293889e+01 1.80 8.393699462e+00 2.012426134e+01 3.026081747e+01 1.82 7.168920121e+00 1.810887871e+01 2.726273686e+01 1.84 6.045809431e+00 1.624516827e+01 2.450814074e+01 1.86 5.016051537e+00 1.452184837e+01 2.197790931e+01 1.88 4.072063299e+00 1.292845608e+01 1.965430580e+01 1.90 3.206921701e+00 1.145529921e+01 1.752090934e+01 1.92 2.414280542e+00 1.009340134e+01 1.556253187e+01 1.94 1.688312468e+00 8.834450700e+00 1.376513686e+01 1.96 1.023665222e+00 7.670753913e+00 1.211576280e+01 1.98 4.154221648e-01 6.595192997e+00 1.060244970e+01 2.00 -1.409338626e-01 5.601185450e+00 9.214169349e+00 2.02 -6.495535944e-01 4.682645282e+00 7.940759333e+00 2.04 -1.114251549e+00 3.833942348e+00 6.772860731e+00 2.06 -1.538533542e+00 3.049868130e+00 5.701859622e+00 2.08 -1.925621606e+00 2.325607340e+00 4.719834331e+00 2.10 -2.278476346e+00 1.656723657e+00 3.819517967e+00 2.12 -2.599817214e+00 1.039214202e+00 2.994238491e+00 2.14 -2.892140703e+00 4.694626785e-01 2.237865386e+00 2.16 -3.157736754e+00 -5.589083927e-02 1.544768867e+00 2.18 -3.398632718e+00 -5.399711155e-01 9.097821595e-01 2.20 -3.616454257e+00 -9.856825251e-01 3.281664961e-01 2.22 -3.812673007e+00 -1.395722955e+00 -2.044212576e-01 2.24 -3.988672568e+00 -1.772596893e+00 -6.919585662e-01 2.26 -4.145753975e+00 -2.118627829e+00 -1.138085122e+00 2.28 -4.285141215e+00 -2.435969978e+00 -1.546128843e+00 2.30 -4.407986416e+00 -2.726619376e+00 -1.919130252e+00 2.32 -4.515374578e+00 -2.992424903e+00 -2.259866140e+00 2.34 -4.608328969e+00 -3.235102399e+00 -2.570877350e+00 2.36 -4.687815600e+00 -3.456247504e+00 -2.854494066e+00 2.38 -4.754745993e+00 -3.657344561e+00 -3.112854574e+00 2.40 -4.809991189e+00 -3.839774610e+00 -3.347921968e+00 2.42 -4.854454240e+00 -4.004821968e+00 -3.561498032e+00 2.44 -4.889010038e+00 -4.153619757e+00 -3.755144920e+00 2.46 -4.914466433e+00 -4.287128451e+00 -3.930155777e+00 2.48 -4.931569042e+00 -4.406249800e+00 -4.087728016e+00 2.50 -4.941005929e+00 -4.511840138e+00 -4.228985319e+00 2.52 -4.943411928e+00 -4.604712404e+00 -4.354982465e+00 2.54 -4.939372611e+00 -4.685639670e+00 -4.466709838e+00 2.56 -4.929427949e+00 -4.755381764e+00 -4.565097627e+00 2.58 -4.914075663e+00 -4.814902056e+00 -4.651019743e+00 2.60 -4.893774319e+00 -4.866796240e+00 -4.725297459e+00 2.62 -4.868946175e+00 -4.908698559e+00 -4.788702795e+00 2.64 -4.839979820e+00 -4.940531931e+00 -4.841961651e+00 2.66 -4.807232602e+00 -4.964463061e+00 -4.885756729e+00 2.68 -4.771032885e+00 -4.981034138e+00 -4.920730243e+00 2.70 -4.731682121e+00 -4.990754532e+00 -4.947486438e+00 2.72 -4.689456892e+00 -4.994102702e+00 -4.966593945e+00 2.74 -4.646401288e+00 -4.991527983e+00 -4.978587964e+00 2.76 -4.616970015e+00 -4.983452279e+00 -4.983972305e+00 2.78 -4.582659184e+00 -4.970271637e+00 -4.983221278e+00 2.80 -4.530273906e+00 -4.952357731e+00 -4.976781460e+00 2.82 -4.476103609e+00 -4.930059260e+00 -4.965073330e+00 2.84 -4.420306574e+00 -4.903703242e+00 -4.948541560e+00 2.86 -4.363025825e+00 -4.873596252e+00 -4.930291206e+00 2.88 -4.304390108e+00 -4.840025571e+00 -4.917068670e+00 2.90 -4.244514778e+00 -4.803260278e+00 -4.890226595e+00 2.92 -4.183502626e+00 -4.763552287e+00 -4.857190582e+00 2.94 -4.121447832e+00 -4.721145843e+00 -4.820964282e+00 2.96 -4.058445252e+00 -4.676301356e+00 -4.781882493e+00 2.98 -3.994579937e+00 -4.629266608e+00 -4.740266227e+00 3.00 -3.929924563e+00 -4.580269149e+00 -4.696410926e+00 3.02 -3.864540253e+00 -4.529517810e+00 -4.650588335e+00 3.04 -3.798477352e+00 -4.477204121e+00 -4.603048241e+00 3.06 -3.731776147e+00 -4.423503648e+00 -4.554020094e+00 3.08 -3.664467565e+00 -4.368577255e+00 -4.503714498e+00 3.10 -3.596573835e+00 -4.312572282e+00 -4.452324607e+00 3.12 -3.528109160e+00 -4.255623643e+00 -4.400027415e+00 3.14 -3.459080380e+00 -4.197854845e+00 -4.346984951e+00 3.16 -3.389487673e+00 -4.139378905e+00 -4.293345394e+00 3.18 -3.319325293e+00 -4.080299163e+00 -4.239244104e+00 3.20 -3.248582375e+00 -4.020709973e+00 -4.184804582e+00 3.22 -3.177243810e+00 -3.960697255e+00 -4.130139364e+00 3.24 -3.105291216e+00 -3.900338894e+00 -4.075350852e+00 3.26 -3.032703996e+00 -3.839704985e+00 -4.020532086e+00 3.28 -2.959460489e+00 -3.778857914e+00 -3.965767471e+00 3.30 -2.885539216e+00 -3.717852302e+00 -3.911133442e+00 3.32 -2.810920201e+00 -3.656734845e+00 -3.856699104e+00 3.34 -2.735586378e+00 -3.595544095e+00 -3.802526818e+00 3.36 -2.659525078e+00 -3.534310256e+00 -3.748672760e+00 3.38 -2.582729621e+00 -3.473055066e+00 -3.695187443e+00 3.40 -2.505201034e+00 -3.411791827e+00 -3.642116218e+00 3.42 -2.426949958e+00 -3.350525659e+00 -3.589499742e+00 3.44 -2.347998786e+00 -3.289253985e+00 -3.537374434e+00 3.46 -2.268384109e+00 -3.227967284e+00 -3.485772905e+00 3.48 -2.188159506e+00 -3.166650061e+00 -3.434715353e+00 3.50 -2.107398687e+00 -3.105282004e+00 -3.383994169e+00 3.52 -2.026198953e+00 -3.043839252e+00 -3.333018863e+00 3.54 -1.944684824e+00 -2.982295718e+00 -3.282807677e+00 3.56 -1.863011624e+00 -2.920624395e+00 -3.234137756e+00 3.58 -1.781368696e+00 -2.858798613e+00 -3.186129064e+00 3.60 -1.699981846e+00 -2.796793213e+00 -3.138798740e+00 3.62 -1.619114564e+00 -2.734585644e+00 -3.092163133e+00 3.64 -1.539067552e+00 -2.672157005e+00 -3.046238075e+00 3.66 -1.460176157e+00 -2.609493062e+00 -3.001039097e+00 3.68 -1.382805398e+00 -2.546585287e+00 -2.956581580e+00 3.70 -1.307342458e+00 -2.483431956e+00 -2.912880834e+00 3.72 -1.234186720e+00 -2.420039337e+00 -2.869952083e+00 3.74 -1.163737684e+00 -2.356422980e+00 -2.827810344e+00 3.76 -1.096381337e+00 -2.292609109e+00 -2.786470203e+00 3.78 -1.032475791e+00 -2.228636080e+00 -2.745945476e+00 3.80 -9.723371314e-01 -2.164555861e+00 -2.706248776e+00 3.82 -9.162265207e-01 -2.100435473e+00 -2.667390998e+00 3.84 -8.643395297e-01 -2.036358297e+00 -2.629380758e+00 3.86 -8.167985428e-01 -1.972425169e+00 -2.592223829e+00 3.88 -7.736488238e-01 -1.908755130e+00 -2.555922617e+00 3.90 -7.348585217e-01 -1.845485735e+00 -2.520475733e+00 3.92 -7.003225538e-01 -1.782772778e+00 -2.485877708e+00 3.94 -6.698699787e-01 -1.720789310e+00 -2.452118877e+00 3.96 -6.432741959e-01 -1.659723841e+00 -2.419185476e+00 3.98 -6.202651160e-01 -1.599777640e+00 -2.387059925e+00 4.00 -6.005423453e-01 -1.541161084e+00 -2.355721308e+00 4.02 -5.832003331e-01 -1.484089090e+00 -2.325145997e+00 4.04 -5.626640641e-01 -1.428775716e+00 -2.295308379e+00 4.06 -1.146585370e+00 -1.375428122e+00 -2.266181634e+00 4.08 -1.230056972e+00 -1.324240167e+00 -2.237738488e+00 4.10 -1.195580603e+00 -1.275385958e+00 -2.209951917e+00 4.12 -1.173493136e+00 -1.229013765e+00 -2.182795734e+00 4.14 -1.151825539e+00 -1.185240675e+00 -2.156245044e+00 4.16 -1.130572363e+00 -1.144148380e+00 -2.130276547e+00 4.18 -1.109728169e+00 -1.105780384e+00 -2.104868698e+00 4.20 -1.089287533e+00 -1.070140857e+00 -2.080001728e+00 4.22 -1.069245064e+00 -1.037195203e+00 -2.055657563e+00 4.24 -1.049595407e+00 -1.006872317e+00 -2.031819659e+00 4.26 -1.030333249e+00 -9.785252648e-01 -2.008472797e+00 4.28 -1.011453332e+00 -9.423545838e-01 -1.985602862e+00 4.30 -9.929504486e-01 -8.831098061e-01 -1.963196626e+00 4.32 -9.748194561e-01 -8.150756726e-01 -1.941241571e+00 4.34 -9.570552747e-01 -7.851630412e-01 -1.919725736e+00 4.36 -9.396528942e-01 -7.699940534e-01 -1.898637618e+00 4.38 -9.226073774e-01 -7.552578336e-01 -1.877966101e+00 4.40 -9.058446350e-01 -7.409464368e-01 -1.857700423e+00 4.42 -8.880189453e-01 -7.270529471e-01 -1.837830169e+00 4.44 -8.612432988e-01 -7.135711619e-01 -1.818345274e+00 4.46 -7.902696591e-01 -7.004953910e-01 -1.799236053e+00 4.48 -7.208556002e-01 -6.878203333e-01 -1.780493220e+00 4.50 -7.103044632e-01 -6.755410019e-01 -1.762107920e+00 4.52 -6.999336452e-01 -6.636526788e-01 -1.744071766e+00 4.54 -6.897428490e-01 -6.521508866e-01 -1.726376862e+00 4.56 -6.797317862e-01 -6.410313675e-01 -1.709015833e+00 4.58 -6.699001745e-01 -6.302900663e-01 -1.691981853e+00 4.60 -6.602477343e-01 -6.199231140e-01 -1.675268660e+00 4.62 -6.507741845e-01 -6.099268102e-01 -1.658870577e+00 4.64 -6.414792372e-01 -6.002976042e-01 -1.642782520e+00 4.66 -6.323625915e-01 -5.910320732e-01 -1.626999999e+00 4.68 -6.234239263e-01 -5.821268977e-01 -1.611519114e+00 4.70 -6.146628917e-01 -5.735788344e-01 -1.596336545e+00 4.72 -6.060790991e-01 -5.653846846e-01 -1.581449522e+00 4.74 -5.976721098e-01 -5.575412591e-01 -1.566855794e+00 4.76 -5.894414218e-01 -5.500453385e-01 -1.552553587e+00 4.78 -5.813864545e-01 -5.428936284e-01 -1.538541535e+00 4.80 -5.735065321e-01 -5.360827099e-01 -1.524818618e+00 4.82 -5.658008639e-01 -5.296089838e-01 -1.511384069e+00 4.84 -5.582685233e-01 -5.234686088e-01 -1.498237276e+00 4.86 -5.509084230e-01 -5.176574335e-01 -1.485377661e+00 4.88 -5.437192890e-01 -5.121709211e-01 -1.472804554e+00 4.90 -5.366996311e-01 -5.070040681e-01 -1.460517037e+00 4.92 -5.285950527e-01 -5.010818927e-01 -1.446082328e+00 4.94 -5.033770396e-01 -4.805415740e-01 -1.397401859e+00 4.96 -4.192053506e-01 -4.075335115e-01 -1.218783925e+00 4.98 -2.253469495e-01 -2.282558395e-01 -7.305206489e-01 5.00 -6.960752631e-24 -1.230143546e-22 -2.440456430e-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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