# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Stukowski-A-Sadigh-B-Erhart-P-Caro-A--Fe-Cr # implementation = 2009--Stukowski-A--Fe-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 6.158181766e+02 nan nan 0.90 5.536141462e+02 nan nan 0.92 4.977180086e+02 nan nan 0.94 4.473851346e+02 nan nan 0.96 4.021177670e+02 nan nan 0.98 3.614212680e+02 5.531606741e+02 6.325043169e+02 1.00 3.248455565e+02 5.021848459e+02 5.756007425e+02 1.02 2.918851026e+02 4.561082287e+02 5.240278234e+02 1.04 2.621268292e+02 4.141722247e+02 4.768585479e+02 1.06 2.353157139e+02 3.759636506e+02 4.337234215e+02 1.08 2.111818516e+02 3.410818910e+02 3.943468802e+02 1.10 1.893796174e+02 3.092917473e+02 3.584844400e+02 1.12 1.696979912e+02 2.803451164e+02 3.258689769e+02 1.14 1.519148329e+02 2.540116239e+02 2.962371788e+02 1.16 1.358492661e+02 2.300785122e+02 2.692976483e+02 1.18 1.213532717e+02 2.083140660e+02 2.446637227e+02 1.20 1.082960450e+02 1.884922788e+02 2.221150282e+02 1.22 9.653344653e+01 1.704211751e+02 2.014993459e+02 1.24 8.592799445e+01 1.539216359e+02 1.826677629e+02 1.26 7.636545414e+01 1.388279786e+02 1.654740713e+02 1.28 6.774876946e+01 1.250368598e+02 1.497929699e+02 1.30 5.998879560e+01 1.124378456e+02 1.355000501e+02 1.32 5.301104855e+01 1.009422357e+02 1.224551745e+02 1.34 4.675396439e+01 9.046804494e+01 1.105331377e+02 1.36 4.115804252e+01 8.094088690e+01 9.963679349e+01 1.38 3.615247023e+01 7.228302095e+01 8.969321051e+01 1.40 3.166784806e+01 6.442288964e+01 8.064722691e+01 1.42 2.764215985e+01 5.729557240e+01 7.243392271e+01 1.44 2.402723223e+01 5.084662494e+01 6.496108311e+01 1.46 2.078215512e+01 4.502709382e+01 5.815989479e+01 1.48 1.787100525e+01 3.978835820e+01 5.196647685e+01 1.50 1.526262846e+01 3.508425673e+01 4.632139475e+01 1.52 1.293198938e+01 3.087126028e+01 4.117768817e+01 1.54 1.085710948e+01 2.710699363e+01 3.649881985e+01 1.56 9.018940718e+00 2.375055519e+01 3.225411434e+01 1.58 7.401242846e+00 2.076138012e+01 2.841288657e+01 1.60 5.989646589e+00 1.809775635e+01 2.493937531e+01 1.62 4.768841984e+00 1.572287433e+01 2.180067814e+01 1.64 3.718671550e+00 1.360534327e+01 1.896812924e+01 1.66 2.798438476e+00 1.171644306e+01 1.641854061e+01 1.68 1.989804079e+00 1.003046372e+01 1.413156476e+01 1.70 1.281269284e+00 8.524224750e+00 1.208559879e+01 1.72 6.626614900e-01 7.176532792e+00 1.026017915e+01 1.74 1.244953830e-01 5.966905945e+00 8.636909922e+00 1.76 -3.425939187e-01 4.868862495e+00 7.197863548e+00 1.78 -7.467709222e-01 3.873253175e+00 5.925633461e+00 1.80 -1.094262700e+00 2.974772594e+00 4.804405633e+00 1.82 -1.397843318e+00 2.168582399e+00 3.818354271e+00 1.84 -1.664199187e+00 1.450454017e+00 2.952478754e+00 1.86 -1.898585239e+00 8.161578362e-01 2.192900157e+00 1.88 -2.105893244e+00 2.605591177e-01 1.526695454e+00 1.90 -2.294064710e+00 -2.208924615e-01 9.411549851e-01 1.92 -2.483457442e+00 -6.325134893e-01 4.251002264e-01 1.94 -2.654909475e+00 -9.804831451e-01 -2.875131504e-02 1.96 -2.805154576e+00 -1.272940378e+00 -4.256270573e-01 1.98 -2.935365217e+00 -1.519141104e+00 -7.703217155e-01 2.00 -3.047407745e+00 -1.727829932e+00 -1.067184913e+00 2.02 -3.147350724e+00 -1.916768828e+00 -1.335639616e+00 2.04 -3.240299677e+00 -2.099158638e+00 -1.591019105e+00 2.06 -3.327949728e+00 -2.274264891e+00 -1.831435404e+00 2.08 -3.412056564e+00 -2.452864008e+00 -2.055245790e+00 2.10 -3.493407511e+00 -2.635216325e+00 -2.260874091e+00 2.12 -3.571779039e+00 -2.803892769e+00 -2.446700598e+00 2.14 -3.645703719e+00 -2.958886258e+00 -2.630366514e+00 2.16 -3.711852060e+00 -3.099820264e+00 -2.798858202e+00 2.18 -3.768806443e+00 -3.226296903e+00 -2.942713209e+00 2.20 -3.816713289e+00 -3.338282154e+00 -3.062658478e+00 2.22 -3.855272957e+00 -3.436165288e+00 -3.159999971e+00 2.24 -3.884966829e+00 -3.522088545e+00 -3.239161285e+00 2.26 -3.906658012e+00 -3.598523525e+00 -3.305097738e+00 2.28 -3.921241334e+00 -3.667354012e+00 -3.362411524e+00 2.30 -3.929524636e+00 -3.730264274e+00 -3.415309789e+00 2.32 -3.932152349e+00 -3.788675218e+00 -3.467154491e+00 2.34 -3.929396475e+00 -3.842606703e+00 -3.519202616e+00 2.36 -3.921086325e+00 -3.891499258e+00 -3.571459689e+00 2.38 -3.906850940e+00 -3.934597437e+00 -3.622888848e+00 2.40 -3.886353227e+00 -3.970751387e+00 -3.671813640e+00 2.42 -3.859268509e+00 -3.998731296e+00 -3.716493192e+00 2.44 -3.825277524e+00 -4.018615860e+00 -3.757076776e+00 2.46 -3.784167307e+00 -4.030576307e+00 -3.793686044e+00 2.48 -3.736024750e+00 -4.034512760e+00 -3.825891095e+00 2.50 -3.681206606e+00 -4.030425790e+00 -3.853230148e+00 2.52 -3.620104607e+00 -4.018621999e+00 -3.875406984e+00 2.54 -3.553207809e+00 -3.999930384e+00 -3.892793408e+00 2.56 -3.481058189e+00 -3.975318523e+00 -3.905928321e+00 2.58 -3.404250033e+00 -3.945759006e+00 -3.915354260e+00 2.60 -3.323699775e+00 -3.912137755e+00 -3.921616560e+00 2.62 -3.240428216e+00 -3.875163606e+00 -3.925049353e+00 2.64 -3.155326398e+00 -3.835189009e+00 -3.925224800e+00 2.66 -3.069259877e+00 -3.792299202e+00 -3.921703129e+00 2.68 -2.983098462e+00 -3.746500169e+00 -3.914081861e+00 2.70 -2.897737025e+00 -3.697803660e+00 -3.901965555e+00 2.72 -2.813980430e+00 -3.646266357e+00 -3.885024890e+00 2.74 -2.732088380e+00 -3.592115039e+00 -3.863224384e+00 2.76 -2.652038958e+00 -3.535622410e+00 -3.836654244e+00 2.78 -2.573797266e+00 -3.477062939e+00 -3.805412397e+00 2.80 -2.497332820e+00 -3.416725187e+00 -3.769601018e+00 2.82 -2.422611324e+00 -3.354887390e+00 -3.729291903e+00 2.84 -2.349579785e+00 -3.291747786e+00 -3.684437831e+00 2.86 -2.278188771e+00 -3.227487388e+00 -3.634962601e+00 2.88 -2.208396515e+00 -3.162202490e+00 -3.580810529e+00 2.90 -2.140164710e+00 -3.095854035e+00 -3.522139165e+00 2.92 -2.073457055e+00 -3.028466082e+00 -3.459234266e+00 2.94 -2.008237323e+00 -2.960071446e+00 -3.392391477e+00 2.96 -1.944470169e+00 -2.890704808e+00 -3.321911572e+00 2.98 -1.882011215e+00 -2.820402136e+00 -3.248091377e+00 3.00 -1.820579882e+00 -2.749201328e+00 -3.171197107e+00 3.02 -1.759901660e+00 -2.677193981e+00 -3.091544423e+00 3.04 -1.699795678e+00 -2.604678267e+00 -3.009755425e+00 3.06 -1.640275696e+00 -2.531897218e+00 -2.926369467e+00 3.08 -1.581411321e+00 -2.458974583e+00 -2.841748146e+00 3.10 -1.523272424e+00 -2.386030468e+00 -2.756257198e+00 3.12 -1.465928668e+00 -2.313185885e+00 -2.670266114e+00 3.14 -1.409450580e+00 -2.240562636e+00 -2.584143991e+00 3.16 -1.353908401e+00 -2.168283409e+00 -2.498262470e+00 3.18 -1.299371200e+00 -2.096472541e+00 -2.412994033e+00 3.20 -1.245907245e+00 -2.025254630e+00 -2.328712539e+00 3.22 -1.193581742e+00 -1.954768870e+00 -2.245792463e+00 3.24 -1.142457870e+00 -1.885262396e+00 -2.164608282e+00 3.26 -1.092593616e+00 -1.817034159e+00 -2.085535092e+00 3.28 -1.044042061e+00 -1.750387868e+00 -2.008949594e+00 3.30 -9.968488741e-01 -1.685629568e+00 -1.935228748e+00 3.32 -9.510384111e-01 -1.623002445e+00 -1.864655765e+00 3.34 -9.066117768e-01 -1.562497757e+00 -1.797138053e+00 3.36 -8.635888868e-01 -1.504043176e+00 -1.732497913e+00 3.38 -8.219759702e-01 -1.447566349e+00 -1.670562687e+00 3.40 -7.817606988e-01 -1.392993286e+00 -1.611159606e+00 3.42 -7.429086072e-01 -1.340249695e+00 -1.554117824e+00 3.44 -7.053613328e-01 -1.289259443e+00 -1.499267079e+00 3.46 -6.690793016e-01 -1.239944286e+00 -1.446437871e+00 3.48 -6.340548371e-01 -1.192223135e+00 -1.395461368e+00 3.50 -6.002832096e-01 -1.146011739e+00 -1.346169963e+00 3.52 -5.677566370e-01 -1.101221452e+00 -1.298396705e+00 3.54 -5.364688190e-01 -1.057758607e+00 -1.251976025e+00 3.56 -5.064130544e-01 -1.015522096e+00 -1.206742216e+00 3.58 -4.774942599e-01 -9.744042170e-01 -1.162531280e+00 3.60 -4.498520990e-01 -9.342916060e-01 -1.119180025e+00 3.62 -4.236661684e-01 -8.950598868e-01 -1.076526330e+00 3.64 -3.990563716e-01 -8.565687257e-01 -1.034408372e+00 3.66 -3.760106425e-01 -8.186743144e-01 -9.926661099e-01 3.68 -3.545190644e-01 -7.812605379e-01 -9.511403481e-01 3.70 -3.344405715e-01 -7.442174906e-01 -9.096731078e-01 3.72 -3.155264710e-01 -7.074607842e-01 -8.681445121e-01 3.74 -2.975241663e-01 -6.710058039e-01 -8.265844043e-01 3.76 -2.789426012e-01 -6.348940031e-01 -7.850615258e-01 3.78 -2.621291668e-01 -5.991678327e-01 -7.436471014e-01 3.80 -2.457145916e-01 -5.638713981e-01 -7.024150886e-01 3.82 -2.296974748e-01 -5.290496096e-01 -6.614408079e-01 3.84 -2.140803968e-01 -4.947492715e-01 -6.208020535e-01 3.86 -1.988599144e-01 -4.610193786e-01 -5.805787684e-01 3.88 -1.838121030e-01 -4.279115089e-01 -5.408537393e-01 3.90 -1.694431461e-01 -3.954783389e-01 -5.017125271e-01 3.92 -1.571021416e-01 -3.637708377e-01 -4.632443596e-01 3.94 -1.450734765e-01 -3.328767431e-01 -4.255437634e-01 3.96 -1.305844053e-01 -3.027748825e-01 -3.887077460e-01 3.98 -1.132113605e-01 -2.735707011e-01 -3.528378986e-01 4.00 -9.495856889e-02 -2.451758776e-01 -3.179809059e-01 4.02 -7.828278753e-02 -2.191630239e-01 -2.842796382e-01 4.04 -6.419962626e-02 -1.958162955e-01 -2.523969775e-01 4.06 -5.289093143e-02 -1.664617093e-01 -2.246612040e-01 4.08 -4.413501046e-02 -1.344074932e-01 -1.896095163e-01 4.10 -3.755417022e-02 -1.078401572e-01 -1.527520268e-01 4.12 -3.274123874e-02 -8.853477471e-02 -1.242114391e-01 4.14 -2.931154882e-02 -7.539383116e-02 -1.047528639e-01 4.16 -2.691384060e-02 -6.674190776e-02 -9.213985730e-02 4.18 -2.522268935e-02 -6.102552027e-02 -8.395032625e-02 4.20 -2.366659109e-02 -4.661259125e-02 -6.783367849e-02 4.22 -2.276766141e-02 -5.335668286e-02 -7.311178091e-02 4.24 -2.169113725e-02 -4.987150064e-02 -6.816800473e-02 4.26 -2.069231372e-02 -4.661425574e-02 -6.353545824e-02 4.28 -1.976669867e-02 -4.357607849e-02 -5.920259014e-02 4.30 -1.890979992e-02 -4.074809917e-02 -5.515784919e-02 4.32 -1.811712534e-02 -3.812144811e-02 -5.138968409e-02 4.34 -1.738425968e-02 -3.568725562e-02 -4.788654360e-02 4.36 -1.670781844e-02 -3.343665199e-02 -4.463687642e-02 4.38 -1.608515318e-02 -3.136076755e-02 -4.162913130e-02 4.40 -1.551363137e-02 -2.945073261e-02 -3.885175696e-02 4.42 -1.499062045e-02 -2.769767747e-02 -3.629320214e-02 4.44 -1.451348789e-02 -2.609273244e-02 -3.394191555e-02 4.46 -1.407960115e-02 -2.462702784e-02 -3.178634594e-02 4.48 -1.368632768e-02 -2.329169397e-02 -2.981494203e-02 4.50 -1.333103494e-02 -2.207786114e-02 -2.801615256e-02 4.52 -1.301109040e-02 -2.097665967e-02 -2.637842625e-02 4.54 -1.272386151e-02 -1.997921987e-02 -2.489021183e-02 4.56 -1.246671573e-02 -1.907667204e-02 -2.353995803e-02 4.58 -1.223702051e-02 -1.826014649e-02 -2.231611359e-02 4.60 -1.203214333e-02 -1.752079838e-02 -2.120712723e-02 4.62 -1.184945163e-02 -1.685034535e-02 -2.020144768e-02 4.64 -1.168631287e-02 -1.624106268e-02 -1.928752368e-02 4.66 -1.154009452e-02 -1.568524953e-02 -1.845380395e-02 4.68 -1.140816403e-02 -1.517520505e-02 -1.768873723e-02 4.70 -1.128788885e-02 -1.470322836e-02 -1.698077219e-02 4.72 -1.117691521e-02 -1.426273368e-02 -1.632003017e-02 4.74 -1.107400404e-02 -1.385159409e-02 -1.570332079e-02 4.76 -1.097830487e-02 -1.346879738e-02 -1.512912573e-02 4.78 -1.088943835e-02 -1.311333130e-02 -1.459592661e-02 4.80 -1.080715142e-02 -1.278418361e-02 -1.410220507e-02 4.82 -1.073119103e-02 -1.248034205e-02 -1.364644273e-02 4.84 -1.066130411e-02 -1.220079438e-02 -1.322712122e-02 4.86 -1.059723761e-02 -1.194452835e-02 -1.284272217e-02 4.88 -1.053873845e-02 -1.171053170e-02 -1.249172721e-02 4.90 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