# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Kushnerov-O-I-Ryabtsev-S-I-Bashev-V-F--Co-Cr-Fe-Ni-Mn-Al # implementation = 2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-Al--LAMMPS--ipr1 # composition = AlFe3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 2.507868215e+02 nan nan 0.98 2.294959834e+02 nan nan 1.00 2.102904347e+02 nan nan 1.02 1.926252039e+02 nan nan 1.04 1.767061112e+02 nan nan 1.06 1.619706645e+02 nan nan 1.08 1.485256690e+02 2.193432041e+02 nan 1.10 1.362768967e+02 2.026471470e+02 2.292198655e+02 1.12 1.248333442e+02 1.869031501e+02 2.117093240e+02 1.14 1.146248381e+02 1.723067715e+02 1.960397533e+02 1.16 1.049918765e+02 1.591046688e+02 1.811189894e+02 1.18 9.631675634e+01 1.468328582e+02 1.674875666e+02 1.20 8.810794460e+01 1.360082393e+02 1.550373364e+02 1.22 8.087494796e+01 1.255278818e+02 1.437659381e+02 1.24 7.391465944e+01 1.157272523e+02 1.329856507e+02 1.26 6.783385417e+01 1.069047112e+02 1.231320753e+02 1.28 6.192655537e+01 9.868928317e+01 1.139463660e+02 1.30 5.670230410e+01 9.110554514e+01 1.053070720e+02 1.32 5.173720636e+01 8.391061954e+01 9.750942663e+01 1.34 4.709820049e+01 7.760157604e+01 9.003910872e+01 1.36 4.295367081e+01 7.140671418e+01 8.323564417e+01 1.38 3.912615962e+01 6.570371130e+01 7.704975925e+01 1.40 3.548112306e+01 6.039374144e+01 7.106359527e+01 1.42 3.224632696e+01 5.547636369e+01 6.563305375e+01 1.44 2.933452210e+01 5.125568724e+01 6.046918091e+01 1.46 2.650668707e+01 4.725455929e+01 5.602103251e+01 1.48 2.385255121e+01 4.328381074e+01 5.153592195e+01 1.50 2.140903637e+01 3.960445619e+01 4.752132036e+01 1.52 1.935196802e+01 3.631453646e+01 4.364006208e+01 1.54 1.730937740e+01 3.337533030e+01 4.026943520e+01 1.56 1.538156026e+01 3.041095370e+01 3.689835212e+01 1.58 1.363965512e+01 2.770559611e+01 3.383043242e+01 1.60 1.200573007e+01 2.515525893e+01 3.091622360e+01 1.62 1.070204646e+01 2.279161077e+01 2.820924232e+01 1.64 9.302709846e+00 2.060106433e+01 2.592770960e+01 1.66 8.017606151e+00 1.868680145e+01 2.356987098e+01 1.68 6.838018885e+00 1.691035388e+01 2.138012627e+01 1.70 5.755922078e+00 1.514741277e+01 1.934661082e+01 1.72 4.862097705e+00 1.351486804e+01 1.745835990e+01 1.74 4.050826491e+00 1.212425618e+01 1.570523286e+01 1.76 3.225327544e+00 1.071481335e+01 1.443010163e+01 1.78 2.446692787e+00 9.410892214e+00 1.288882300e+01 1.80 1.735496466e+00 8.205060273e+00 1.145923953e+01 1.82 1.129457196e+00 7.245097776e+00 1.026208940e+01 1.84 5.346797591e-01 6.202218176e+00 9.022666285e+00 1.86 4.336274932e-02 5.471987778e+00 7.874337169e+00 1.88 -3.422721562e-01 4.564113203e+00 6.810869206e+00 1.90 -7.473756552e-01 3.727073862e+00 5.950691234e+00 1.92 -1.166564691e+00 2.955920064e+00 5.029914021e+00 1.94 -1.545421476e+00 2.307803712e+00 4.178632413e+00 1.96 -1.887015658e+00 1.650101975e+00 3.392124913e+00 1.98 -2.194190559e+00 1.045821589e+00 2.665997334e+00 2.00 -2.469580513e+00 4.912378128e-01 2.121442851e+00 2.02 -2.715626777e+00 -1.711472253e-02 1.494543013e+00 2.04 -2.934592145e+00 -4.824611703e-01 9.172948586e-01 2.06 -3.057787086e+00 -9.078040827e-01 3.863338244e-01 2.08 -3.198434006e+00 -1.295939622e+00 -1.014770821e-01 2.10 -3.338488433e+00 -1.545190124e+00 -4.258479122e-01 2.12 -3.464088485e+00 -1.817084564e+00 -7.861920985e-01 2.14 -3.585054516e+00 -2.119849124e+00 -1.174072510e+00 2.16 -3.688776451e+00 -2.393978745e+00 -1.528449548e+00 2.18 -3.776640660e+00 -2.641499838e+00 -1.851611144e+00 2.20 -3.849933146e+00 -2.864302013e+00 -2.145693713e+00 2.22 -3.909846811e+00 -3.064147607e+00 -2.412692601e+00 2.24 -3.895712140e+00 -3.119128434e+00 -2.623583743e+00 2.26 -3.936331900e+00 -3.286330935e+00 -2.843996866e+00 2.28 -3.966369322e+00 -3.434608611e+00 -3.042415015e+00 2.30 -3.986726711e+00 -3.565335618e+00 -3.220368898e+00 2.32 -3.951314175e+00 -3.679794309e+00 -3.379289294e+00 2.34 -3.847021081e+00 -3.779181428e+00 -3.520513722e+00 2.36 -3.853342287e+00 -3.864613868e+00 -3.645292645e+00 2.38 -3.852310192e+00 -3.937134023e+00 -3.754795228e+00 2.40 -3.844586575e+00 -3.997714756e+00 -3.616480404e+00 2.42 -3.830785011e+00 -4.047264030e+00 -3.713877830e+00 2.44 -3.811474235e+00 -3.962166900e+00 -3.798081018e+00 2.46 -3.787181258e+00 -4.000064875e+00 -3.870047495e+00 2.48 -3.758394265e+00 -4.028805198e+00 -3.930672806e+00 2.50 -3.725565317e+00 -4.049107852e+00 -3.980794505e+00 2.52 -3.689112853e+00 -3.943639201e+00 -4.021195871e+00 2.54 -3.649424029e+00 -3.956369984e+00 -4.052609384e+00 2.56 -3.606856884e+00 -3.962093369e+00 -4.075719962e+00 2.58 -3.561742367e+00 -3.961382719e+00 -4.049151012e+00 2.60 -3.514386212e+00 -3.954772974e+00 -4.060035006e+00 2.62 -3.465070693e+00 -3.942763118e+00 -4.064266380e+00 2.64 -3.414056254e+00 -3.925818491e+00 -4.062376908e+00 2.66 -3.361583026e+00 -3.904372946e+00 -4.054863583e+00 2.68 -3.307872246e+00 -3.878830873e+00 -4.042190812e+00 2.70 -3.228983652e+00 -3.849569081e+00 -4.024792457e+00 2.72 -3.174851186e+00 -3.816938567e+00 -4.003073756e+00 2.74 -3.119956467e+00 -3.750070432e+00 -3.977413118e+00 2.76 -2.992544229e+00 -3.713413318e+00 -3.948163801e+00 2.78 -2.940566672e+00 -3.674203330e+00 -3.915655489e+00 2.80 -2.888059986e+00 -3.632709186e+00 -3.880195765e+00 2.82 -2.810157473e+00 -3.589180764e+00 -3.718503264e+00 2.84 -2.758435300e+00 -3.543850308e+00 -3.684826713e+00 2.86 -2.706479622e+00 -3.496933557e+00 -3.648625061e+00 2.88 -2.654400522e+00 -3.448630799e+00 -3.610151028e+00 2.90 -2.602298632e+00 -3.399127863e+00 -3.569640233e+00 2.92 -2.550265787e+00 -3.348597043e+00 -3.527312255e+00 2.94 -2.498385649e+00 -3.297197971e+00 -3.483371621e+00 2.96 -2.446734276e+00 -3.245078430e+00 -3.438008740e+00 2.98 -2.395380669e+00 -3.192375117e+00 -3.391400772e+00 3.00 -2.344387267e+00 -3.139214362e+00 -3.343712456e+00 3.02 -2.293810423e+00 -3.085712794e+00 -3.295096877e+00 3.04 -2.243700835e+00 -3.031977977e+00 -3.245696191e+00 3.06 -2.194103965e+00 -2.978108994e+00 -3.195642310e+00 3.08 -2.145060411e+00 -2.924197003e+00 -3.145057533e+00 3.10 -2.096606271e+00 -2.870325757e+00 -3.094055154e+00 3.12 -2.048773473e+00 -2.816572086e+00 -3.042740027e+00 3.14 -2.001590086e+00 -2.763006360e+00 -2.991209090e+00 3.16 -1.923580353e+00 -2.669246567e+00 -2.876551359e+00 3.18 -1.879304737e+00 -2.618254156e+00 -2.827927936e+00 3.20 -1.835667400e+00 -2.567526766e+00 -2.779186910e+00 3.22 -1.792687309e+00 -2.517117789e+00 -2.730405511e+00 3.24 -1.750380667e+00 -2.467075812e+00 -2.681654922e+00 3.26 -1.708761130e+00 -2.417444933e+00 -2.633000666e+00 3.28 -1.667840001e+00 -2.368265065e+00 -2.584502957e+00 3.30 -1.627626417e+00 -2.198081410e+00 -2.536217044e+00 3.32 -1.588127518e+00 -2.155694800e+00 -2.488193521e+00 3.34 -1.549348615e+00 -2.113582323e+00 -2.440478631e+00 3.36 -1.511293333e+00 -2.071782656e+00 -2.393114542e+00 3.38 -1.425117147e+00 -2.030330948e+00 -2.346139614e+00 3.40 -1.390882859e+00 -1.989259055e+00 -2.299588642e+00 3.42 -1.357259948e+00 -1.948595753e+00 -2.253493095e+00 3.44 -1.324252083e+00 -1.908366943e+00 -2.207881333e+00 3.46 -1.291861603e+00 -1.868595846e+00 -2.162778809e+00 3.48 -1.260089623e+00 -1.829303177e+00 -2.118208269e+00 3.50 -1.192337733e+00 -1.790507320e+00 -2.074189932e+00 3.52 -1.163398733e+00 -1.752224485e+00 -2.030741658e+00 3.54 -1.135006091e+00 -1.714468859e+00 -1.987879113e+00 3.56 -1.107159942e+00 -1.677252745e+00 -1.945615919e+00 3.58 -1.079859519e+00 -1.640586694e+00 -1.903963796e+00 3.60 -1.053103240e+00 -1.604479631e+00 -1.862932693e+00 3.62 -1.026888771e+00 -1.568938972e+00 -1.822530918e+00 3.64 -9.834374149e-01 -1.533970730e+00 -1.659032119e+00 3.66 -9.589879183e-01 -1.499579620e+00 -1.625250675e+00 3.68 -9.350428700e-01 -1.465769156e+00 -1.591885274e+00 3.70 -9.115985547e-01 -1.432541739e+00 -1.558948499e+00 3.72 -8.886507642e-01 -1.399898747e+00 -1.526451410e+00 3.74 -8.661948460e-01 -1.367840606e+00 -1.494403641e+00 3.76 -8.442257470e-01 -1.336366874e+00 -1.462813497e+00 3.78 -8.227380557e-01 -1.305476303e+00 -1.431688044e+00 3.80 -8.017260402e-01 -1.275166912e+00 -1.401033195e+00 3.82 -7.811836848e-01 -1.245436039e+00 -1.370853790e+00 3.84 -7.611047224e-01 -1.216280409e+00 -1.341153669e+00 3.86 -7.414826665e-01 -1.123368951e+00 -1.311935745e+00 3.88 -7.223108391e-01 -1.097928999e+00 -1.283202070e+00 3.90 -7.035823978e-01 -1.072948280e+00 -1.254953900e+00 3.92 -6.852903602e-01 -1.048425625e+00 -1.227191749e+00 3.94 -6.674276271e-01 -1.024359322e+00 -1.199915449e+00 3.96 -6.499870033e-01 -1.000747168e+00 -1.173124202e+00 3.98 -6.329612172e-01 -9.775865016e-01 -1.146816625e+00 4.00 -6.163429391e-01 -9.548742481e-01 -1.120990802e+00 4.02 -6.001247974e-01 -9.326069536e-01 -1.095644323e+00 4.04 -5.842993939e-01 -9.107808189e-01 -1.070774325e+00 4.06 -5.688593184e-01 -8.893917321e-01 -1.046377533e+00 4.08 -5.537971609e-01 -8.684352981e-01 -1.022450292e+00 4.10 -5.391055238e-01 -8.479068665e-01 -9.989886043e-01 4.12 -5.247770329e-01 -8.278015579e-01 -9.759881587e-01 4.14 -5.108043468e-01 -8.081142885e-01 -9.534443601e-01 4.16 -4.971801662e-01 -7.888397923e-01 -9.313523580e-01 4.18 -4.838972421e-01 -7.699726431e-01 -9.097070716e-01 4.20 -4.709483832e-01 -7.515072739e-01 -8.885032146e-01 4.22 -4.583264625e-01 -7.334379959e-01 -8.677353176e-01 4.24 -4.460244234e-01 -7.157590151e-01 -8.473977493e-01 4.26 -4.340352853e-01 -6.984644491e-01 -8.274847361e-01 4.28 -4.223521483e-01 -6.815483415e-01 -8.079903807e-01 4.30 -4.109681974e-01 -6.650046761e-01 -7.889086796e-01 4.32 -3.998767067e-01 -6.488273897e-01 -7.702335384e-01 4.34 -3.890710423e-01 -6.330103840e-01 -7.519587876e-01 4.36 -3.785446657e-01 -6.175475371e-01 -7.340781959e-01 4.38 -3.682911360e-01 -6.024327131e-01 -7.165854834e-01 4.40 -3.583041124e-01 -5.876597720e-01 -6.994743335e-01 4.42 -3.485773555e-01 -5.732225787e-01 -6.827384042e-01 4.44 -3.391047294e-01 -5.591150104e-01 -6.663713385e-01 4.46 -3.298802026e-01 -5.453309647e-01 -6.183653776e-01 4.48 -3.208978490e-01 -5.318643662e-01 -6.038303338e-01 4.50 -3.121518487e-01 -5.187091724e-01 -5.896064483e-01 4.52 -3.036364884e-01 -5.058593802e-01 -5.756887198e-01 4.54 -2.953461617e-01 -4.933090306e-01 -5.620721285e-01 4.56 -2.872753691e-01 -4.810522133e-01 -5.487516437e-01 4.58 -2.794187179e-01 -4.690830718e-01 -5.357222312e-01 4.60 -2.717709223e-01 -4.573958065e-01 -5.229788598e-01 4.62 -2.643268022e-01 -4.459846789e-01 -5.105165078e-01 4.64 -2.570812835e-01 -4.348440142e-01 -4.983301682e-01 4.66 -2.500293969e-01 -4.239682048e-01 -4.864148545e-01 4.68 -2.431662773e-01 -4.133517123e-01 -4.747656053e-01 4.70 -2.364871629e-01 -4.029890700e-01 -4.633774889e-01 4.72 -2.299873942e-01 -3.928748848e-01 -4.522456069e-01 4.74 -2.236624128e-01 -3.830038391e-01 -4.413650989e-01 4.76 -2.175077607e-01 -3.733706920e-01 -4.307311448e-01 4.78 -2.115190785e-01 -3.639702807e-01 -4.203389689e-01 4.80 -2.056921047e-01 -3.547975217e-01 -4.101838420e-01 4.82 -2.000226739e-01 -3.458474116e-01 -4.002610844e-01 4.84 -1.945067159e-01 -3.371150275e-01 -3.905660679e-01 4.86 -1.891402540e-01 -3.285955279e-01 -3.810942182e-01 4.88 -1.839194037e-01 -3.202841530e-01 -3.718410164e-01 4.90 -1.788403711e-01 -3.121762248e-01 -3.628020008e-01 4.92 -1.738994516e-01 -3.042671474e-01 -3.539727683e-01 4.94 -1.690930283e-01 -2.965524068e-01 -3.453489758e-01 4.96 -1.644175706e-01 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