# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Ko-W-S-Grabowski-B-Neugebauer-J--Ni-Ti # implementation = 2015--Ko-W-S--Ni-Ti--LAMMPS--ipr2 # composition = Ni3Ti # 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 2022-05-24 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 2.389522136e+02 nan nan 0.92 2.223213915e+02 nan nan 0.94 2.067655044e+02 nan nan 0.96 1.922174258e+02 nan nan 0.98 1.786141289e+02 2.405298561e+02 nan 1.00 1.658964408e+02 2.252099095e+02 nan 1.02 1.540088110e+02 2.107869123e+02 2.198753648e+02 1.04 1.428990937e+02 1.972107328e+02 2.064578562e+02 1.06 1.325183429e+02 1.844339392e+02 1.937854569e+02 1.08 1.228206198e+02 1.724116598e+02 1.818189595e+02 1.10 1.137628113e+02 1.611014494e+02 1.705211315e+02 1.12 1.053044595e+02 1.504631633e+02 1.598566197e+02 1.14 9.740760121e+01 1.404588368e+02 1.497918598e+02 1.16 9.003661702e+01 1.310525712e+02 1.402949893e+02 1.18 8.315808942e+01 1.222104253e+02 1.313357655e+02 1.20 7.674066925e+01 1.139003124e+02 1.228854859e+02 1.22 7.075495022e+01 1.060919028e+02 1.149169137e+02 1.24 6.517335081e+01 9.875653055e+01 1.074042055e+02 1.26 5.997000334e+01 9.186710591e+01 1.003228436e+02 1.28 5.512064958e+01 8.539803127e+01 9.364957028e+01 1.30 5.060254259e+01 7.932512212e+01 8.736232628e+01 1.32 4.639435462e+01 7.362553165e+01 8.144019117e+01 1.34 4.247609025e+01 6.827767932e+01 7.586332718e+01 1.36 3.882900501e+01 6.326118326e+01 7.061292556e+01 1.38 3.543552869e+01 5.855679584e+01 6.567115533e+01 1.40 3.227919343e+01 5.414634283e+01 6.102111455e+01 1.42 2.934456598e+01 5.001266566e+01 5.664678402e+01 1.44 2.661718419e+01 4.613956654e+01 5.253298298e+01 1.46 2.408349720e+01 4.251175662e+01 4.866532711e+01 1.48 2.173080935e+01 3.911480673e+01 4.503018850e+01 1.50 1.954722742e+01 3.593510070e+01 4.161465744e+01 1.52 1.752161107e+01 3.295979122e+01 3.840650626e+01 1.54 1.564352634e+01 3.017675789e+01 3.539415471e+01 1.56 1.390320184e+01 2.757456756e+01 3.256663714e+01 1.58 1.229148778e+01 2.514243673e+01 2.991357129e+01 1.60 1.079981731e+01 2.287019593e+01 2.742512849e+01 1.62 9.420170354e+00 2.074825600e+01 2.509200541e+01 1.64 8.145039586e+00 1.876757618e+01 2.290539719e+01 1.66 6.967398451e+00 1.691963380e+01 2.085697182e+01 1.68 5.880671213e+00 1.519639574e+01 1.893884584e+01 1.70 4.878704774e+00 1.359029125e+01 1.714356126e+01 1.72 3.955742248e+00 1.209418633e+01 1.546406350e+01 1.74 3.106398140e+00 1.070135947e+01 1.389368059e+01 1.76 2.325635061e+00 9.405478646e+00 1.242610326e+01 1.78 1.608741852e+00 8.200579585e+00 1.105536609e+01 1.80 9.513130861e-01 7.081045219e+00 9.775829614e+00 1.82 3.492297911e-01 6.041586206e+00 8.582163249e+00 1.84 -2.013586041e-01 5.077222534e+00 7.469329147e+00 1.86 -7.040512246e-01 4.183266136e+00 6.432566846e+00 1.88 -1.162211662e+00 3.355304404e+00 5.467378641e+00 1.90 -1.578982888e+00 2.589184642e+00 4.569515762e+00 1.92 -1.957301258e+00 1.880999359e+00 3.734965219e+00 1.94 -2.299909636e+00 1.227072340e+00 2.959937293e+00 1.96 -2.609369714e+00 6.239455267e-01 2.240853711e+00 1.98 -2.888073555e+00 6.836657448e-02 1.574336381e+00 2.00 -3.138254428e+00 -4.427228881e-01 9.571967109e-01 2.02 -3.361996959e+00 -9.121983395e-01 3.864255034e-01 2.04 -3.561246653e+00 -1.342762861e+00 -1.408166788e-01 2.06 -3.737818821e+00 -1.736957032e+00 -6.272086454e-01 2.08 -3.893406947e+00 -2.097168277e+00 -1.075277163e+00 2.10 -4.029590529e+00 -2.425639711e+00 -1.487405222e+00 2.12 -4.147842434e+00 -2.724478467e+00 -1.865839783e+00 2.14 -4.249535782e+00 -2.995663580e+00 -2.212699159e+00 2.16 -4.335950406e+00 -3.241053422e+00 -2.529980012e+00 2.18 -4.408278899e+00 -3.462392716e+00 -2.819563970e+00 2.20 -4.467632281e+00 -3.661319165e+00 -3.083223915e+00 2.22 -4.515045310e+00 -3.839369710e+00 -3.322629943e+00 2.24 -4.551481453e+00 -3.997986418e+00 -3.539354991e+00 2.26 -4.577837544e+00 -4.138522060e+00 -3.734880195e+00 2.28 -4.594948151e+00 -4.262245363e+00 -3.910599948e+00 2.30 -4.603589653e+00 -4.370345956e+00 -4.067826695e+00 2.32 -4.604484076e+00 -4.463939055e+00 -4.207795483e+00 2.34 -4.598302664e+00 -4.544069864e+00 -4.331668257e+00 2.36 -4.585669239e+00 -4.611717730e+00 -4.440537932e+00 2.38 -4.567163336e+00 -4.667800068e+00 -4.535432259e+00 2.40 -4.543323141e+00 -4.713176049e+00 -4.617317464e+00 2.42 -4.514648242e+00 -4.748650087e+00 -4.687101710e+00 2.44 -4.481602197e+00 -4.774975118e+00 -4.745638370e+00 2.46 -4.444613554e+00 -4.792855695e+00 -4.793729112e+00 2.48 -4.403989016e+00 -4.802950903e+00 -4.832126834e+00 2.50 -4.360022860e+00 -4.805877105e+00 -4.861538434e+00 2.52 -4.313523765e+00 -4.802210524e+00 -4.882627421e+00 2.54 -4.264507973e+00 -4.792489689e+00 -4.896016405e+00 2.56 -4.213268403e+00 -4.777217720e+00 -4.902289428e+00 2.58 -4.160075854e+00 -4.756864496e+00 -4.901994186e+00 2.60 -4.105180516e+00 -4.731868685e+00 -4.895644120e+00 2.62 -4.048813374e+00 -4.702639662e+00 -4.883720396e+00 2.64 -3.991187526e+00 -4.669559310e+00 -4.866673775e+00 2.66 -3.932499414e+00 -4.632983718e+00 -4.844926380e+00 2.68 -3.872929967e+00 -4.593244778e+00 -4.818873367e+00 2.70 -3.812645680e+00 -4.550651685e+00 -4.788884501e+00 2.72 -3.751799613e+00 -4.505492352e+00 -4.755305648e+00 2.74 -3.690532330e+00 -4.458034741e+00 -4.718460179e+00 2.76 -3.628972772e+00 -4.408528110e+00 -4.678650302e+00 2.78 -3.567239075e+00 -4.357204191e+00 -4.636158312e+00 2.80 -3.505439328e+00 -4.304278294e+00 -4.591247780e+00 2.82 -3.443672291e+00 -4.249950347e+00 -4.544164668e+00 2.84 -3.381976824e+00 -4.194405874e+00 -4.495138382e+00 2.86 -3.317660318e+00 -4.137816909e+00 -4.444382769e+00 2.88 -3.244556737e+00 -4.080342865e+00 -4.392097055e+00 2.90 -3.182105506e+00 -4.022131336e+00 -4.338466732e+00 2.92 -3.122785900e+00 -3.963318866e+00 -4.283664389e+00 2.94 -3.063880714e+00 -3.904031661e+00 -4.227850502e+00 2.96 -3.005441324e+00 -3.844386258e+00 -4.171174176e+00 2.98 -2.947513969e+00 -3.784490159e+00 -4.113773843e+00 3.00 -2.890140133e+00 -3.724442421e+00 -4.055777923e+00 3.02 -2.833356890e+00 -3.664017050e+00 -3.997305443e+00 3.04 -2.777197236e+00 -3.599557127e+00 -3.938466624e+00 3.06 -2.721690395e+00 -3.530176987e+00 -3.879363432e+00 3.08 -2.666862100e+00 -3.471090428e+00 -3.820090095e+00 3.10 -2.612734861e+00 -3.412396935e+00 -3.760733595e+00 3.12 -2.559328213e+00 -3.353959140e+00 -3.701374124e+00 3.14 -2.506658942e+00 -3.295831980e+00 -3.642085522e+00 3.16 -2.454741303e+00 -3.238065525e+00 -3.582935679e+00 3.18 -2.403587216e+00 -3.180705306e+00 -3.523986921e+00 3.20 -2.353206454e+00 -3.123792623e+00 -3.465296373e+00 3.22 -2.303606814e+00 -3.067364839e+00 -3.406916294e+00 3.24 -2.254794277e+00 -3.011455652e+00 -3.348894397e+00 3.26 -2.206773158e+00 -2.956095347e+00 -3.291274150e+00 3.28 -2.159546246e+00 -2.901311037e+00 -3.234095057e+00 3.30 -2.113114929e+00 -2.847126884e+00 -3.177392921e+00 3.32 -2.067479317e+00 -2.793564312e+00 -3.121200098e+00 3.34 -2.022638351e+00 -2.740642201e+00 -3.065545723e+00 3.36 -1.978589908e+00 -2.688377069e+00 -3.010455934e+00 3.38 -1.935330895e+00 -2.636783244e+00 -2.955954078e+00 3.40 -1.892857338e+00 -2.585873028e+00 -2.902060904e+00 3.42 -1.851164466e+00 -2.535656843e+00 -2.848794740e+00 3.44 -1.810246785e+00 -2.486143371e+00 -2.796171671e+00 3.46 -1.770098151e+00 -2.437339687e+00 -2.744205690e+00 3.48 -1.730711834e+00 -2.389251383e+00 -2.692750550e+00 3.50 -1.692080578e+00 -2.341882679e+00 -2.638044038e+00 3.52 -1.654196660e+00 -2.295236530e+00 -2.571271407e+00 3.54 -1.617051938e+00 -2.249314729e+00 -2.509162309e+00 3.56 -1.580637903e+00 -2.204117998e+00 -2.462255647e+00 3.58 -1.544945719e+00 -2.159646073e+00 -2.415995821e+00 3.60 -1.509966268e+00 -2.115897790e+00 -2.370387456e+00 3.62 -1.475690186e+00 -2.072871156e+00 -2.325434037e+00 3.64 -1.442107896e+00 -2.030563422e+00 -2.281137996e+00 3.66 -1.409209645e+00 -1.988971145e+00 -2.237500791e+00 3.68 -1.376985526e+00 -1.948090257e+00 -2.194522985e+00 3.70 -1.345425513e+00 -1.907916111e+00 -2.152204312e+00 3.72 -1.314519482e+00 -1.868443545e+00 -2.110543748e+00 3.74 -1.284257232e+00 -1.829666923e+00 -2.069539570e+00 3.76 -1.254628513e+00 -1.791580184e+00 -2.029189413e+00 3.78 -1.225623035e+00 -1.754176886e+00 -1.989490327e+00 3.80 -1.197230496e+00 -1.717450243e+00 -1.950438825e+00 3.82 -1.169440592e+00 -1.681393163e+00 -1.912030931e+00 3.84 -1.142243031e+00 -1.645998284e+00 -1.874262222e+00 3.86 -1.115627553e+00 -1.611258001e+00 -1.837127873e+00 3.88 -1.089583933e+00 -1.577164498e+00 -1.800622691e+00 3.90 -1.064101999e+00 -1.543709778e+00 -1.764741151e+00 3.92 -1.039171641e+00 -1.510885683e+00 -1.729477432e+00 3.94 -1.014782817e+00 -1.478683920e+00 -1.694825445e+00 3.96 -9.909255629e-01 -1.447096083e+00 -1.660778862e+00 3.98 -9.675900019e-01 -1.416113671e+00 -1.627331143e+00 4.00 -9.447663479e-01 -1.385728109e+00 -1.594475562e+00 4.02 -9.229814505e-01 -1.355930763e+00 -1.562205227e+00 4.04 -9.095287185e-01 -1.326712954e+00 -1.530513104e+00 4.06 -9.171765500e-01 -1.298065978e+00 -1.499392035e+00 4.08 -9.293695979e-01 -1.269981112e+00 -1.468834758e+00 4.10 -9.099724632e-01 -1.242449632e+00 -1.438833922e+00 4.12 -8.901906486e-01 -1.215462822e+00 -1.409382105e+00 4.14 -8.708089220e-01 -1.189011982e+00 -1.380471825e+00 4.16 -8.518202993e-01 -1.163088442e+00 -1.352095558e+00 4.18 -8.332178633e-01 -1.137683567e+00 -1.324245746e+00 4.20 -8.149947671e-01 -1.112788764e+00 -1.296914812e+00 4.22 -7.971442372e-01 -1.088395494e+00 -1.270095168e+00 4.24 -7.796595759e-01 -1.064495273e+00 -1.243779224e+00 4.26 -7.625341636e-01 -1.041016952e+00 -1.217959402e+00 4.28 -7.457614605e-01 -1.016685944e+00 -1.192628136e+00 4.30 -7.293350086e-01 -9.859510995e-01 -1.167777889e+00 4.32 -7.132484329e-01 -9.355294947e-01 -1.143401150e+00 4.34 -6.974954426e-01 -9.037768125e-01 -1.119490448e+00 4.36 -6.820698321e-01 -8.852849120e-01 -1.096038354e+00 4.38 -6.669654821e-01 -8.671453730e-01 -1.073037486e+00 4.40 -6.512566039e-01 -8.493523916e-01 -1.050480516e+00 4.42 -6.183115308e-01 -8.319002177e-01 -1.028360172e+00 4.44 -5.185517974e-01 -8.147831573e-01 -1.006669243e+00 4.46 -2.940133785e-01 -7.979955743e-01 -9.854005804e-01 4.48 -1.756740369e-01 -7.815318927e-01 -9.645471051e-01 4.50 -1.720183379e-01 -7.653865978e-01 -9.441018067e-01 4.52 -1.684359347e-01 -7.495542380e-01 -9.240577474e-01 4.54 -1.649254149e-01 -7.340294254e-01 -9.044080639e-01 4.56 -1.614853930e-01 -7.188068376e-01 -8.851459693e-01 4.58 -1.581145096e-01 -7.038812180e-01 -8.662647548e-01 4.60 -1.548114316e-01 -6.892473767e-01 -8.477577912e-01 4.62 -1.515748510e-01 -6.749001913e-01 -8.296185300e-01 4.64 -1.484034847e-01 -6.608346069e-01 -8.118405044e-01 4.66 -1.452960739e-01 -6.470456368e-01 -7.944173303e-01 4.68 -1.422513840e-01 -6.335283628e-01 -7.773427071e-01 4.70 -1.392682035e-01 -6.202779350e-01 -7.606104176e-01 4.72 -1.363453440e-01 -6.072895721e-01 -7.442143294e-01 4.74 -1.334816397e-01 -5.945585616e-01 -7.281483941e-01 4.76 -1.306759467e-01 -5.820802590e-01 -7.124066484e-01 4.78 -1.279271428e-01 -5.698500883e-01 -6.969832135e-01 4.80 -1.252341269e-01 -5.578635415e-01 -6.818722953e-01 4.82 -1.225958189e-01 -5.461161782e-01 -6.670681841e-01 4.84 -1.200111588e-01 -5.346036256e-01 -6.525652547e-01 4.86 -1.174791066e-01 -5.233215776e-01 -6.383579657e-01 4.88 -1.149986419e-01 -5.122657949e-01 -6.244408593e-01 4.90 -1.125687634e-01 -5.014321041e-01 -6.108085610e-01 4.92 -1.099535211e-01 -4.900124742e-01 -5.966907356e-01 4.94 -1.041816071e-01 -4.677325292e-01 -5.721976835e-01 4.96 -8.742540557e-02 -4.049106993e-01 -5.058473055e-01 4.98 -4.877799820e-02 -2.439509326e-01 -3.198455420e-01 5.00 -7.559248826e-23 -2.845622708e-22 -3.073717306e-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 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