# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu # implementation = 2018--Farkas-D--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr2 # composition = Cr3Fe # 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 -5.260858100e+02 nan nan 0.92 -4.901873139e+02 nan nan 0.94 -4.581695461e+02 nan nan 0.96 -4.290947971e+02 nan nan 0.98 -4.022220304e+02 nan nan 1.00 -3.772901760e+02 nan nan 1.02 -3.540147597e+02 -4.674134846e+02 -5.115019000e+02 1.04 -3.322272380e+02 -4.397320326e+02 -4.807810381e+02 1.06 -3.119047194e+02 -4.141353683e+02 -4.525744109e+02 1.08 -2.931067968e+02 -3.904857189e+02 -4.265246086e+02 1.10 -2.758062135e+02 -3.685262130e+02 -4.022444917e+02 1.12 -2.598211517e+02 -3.480442519e+02 -3.794848499e+02 1.14 -2.448716314e+02 -3.288554828e+02 -3.580970344e+02 1.16 -2.306872818e+02 -3.107305641e+02 -3.380210131e+02 1.18 -2.170887656e+02 -2.934848517e+02 -3.192642577e+02 1.20 -2.039535266e+02 -2.770247007e+02 -3.018341219e+02 1.22 -1.913103903e+02 -2.613901230e+02 -2.856963913e+02 1.24 -1.792872041e+02 -2.467420490e+02 -2.706913614e+02 1.26 -1.679445545e+02 -2.331704388e+02 -2.566639180e+02 1.28 -1.571833687e+02 -2.206197761e+02 -2.434552349e+02 1.30 -1.468427490e+02 -2.089100311e+02 -2.309667096e+02 1.32 -1.368368846e+02 -1.978904640e+02 -2.191394276e+02 1.34 -1.271397205e+02 -1.874480096e+02 -2.078926012e+02 1.36 -1.177373172e+02 -1.774497144e+02 -1.971452874e+02 1.38 -1.086291415e+02 -1.677641652e+02 -1.868542387e+02 1.40 -9.984629573e+01 -1.583123285e+02 -1.769848795e+02 1.42 -9.139750257e+01 -1.490478788e+02 -1.674929978e+02 1.44 -8.326305902e+01 -1.399342839e+02 -1.583003740e+02 1.46 -7.541035784e+01 -1.309423300e+02 -1.492688983e+02 1.48 -6.781834906e+01 -1.220478584e+02 -1.403452892e+02 1.50 -6.048633469e+01 -1.132444160e+02 -1.315592234e+02 1.52 -5.342222436e+01 -1.045381413e+02 -1.229557811e+02 1.54 -4.663047431e+01 -9.594422848e+01 -1.145607326e+02 1.56 -4.011269230e+01 -8.751003067e+01 -1.063789675e+02 1.58 -3.389570041e+01 -7.931896281e+01 -9.841214201e+01 1.60 -2.803930807e+01 -7.145810529e+01 -9.066943304e+01 1.62 -2.261494050e+01 -6.397896812e+01 -8.314219590e+01 1.64 -1.769078246e+01 -5.690761987e+01 -7.581070302e+01 1.66 -1.330442429e+01 -5.027252719e+01 -6.867175998e+01 1.68 -9.626355741e+00 -4.408863423e+01 -6.174615745e+01 1.70 -6.917713489e+00 -3.833643755e+01 -5.506858004e+01 1.72 -5.047254470e+00 -3.298338026e+01 -4.867422615e+01 1.74 -3.785335968e+00 -2.799293571e+01 -4.259166907e+01 1.76 -2.972342424e+00 -2.334658398e+01 -3.684970260e+01 1.78 -2.487620435e+00 -1.903625737e+01 -3.146728899e+01 1.80 -2.237456655e+00 -1.508374147e+01 -2.645180013e+01 1.82 -2.151908832e+00 -1.161131225e+01 -2.182063260e+01 1.84 -2.179246393e+00 -8.623391997e+00 -1.774825223e+01 1.86 -2.279641041e+00 -6.365333955e+00 -1.424505228e+01 1.88 -2.423688174e+00 -4.750736566e+00 -1.119958707e+01 1.90 -2.592296844e+00 -3.628714775e+00 -8.511942449e+00 1.92 -2.772517490e+00 -2.879965109e+00 -6.256610471e+00 1.94 -2.952699599e+00 -2.412736936e+00 -4.589270654e+00 1.96 -3.121938208e+00 -2.155529228e+00 -3.392137256e+00 1.98 -3.271307867e+00 -2.049844420e+00 -2.568655423e+00 2.00 -3.396427433e+00 -2.051306980e+00 -2.044750268e+00 2.02 -3.496689630e+00 -2.126570154e+00 -1.759079091e+00 2.04 -3.579534225e+00 -2.251041738e+00 -1.656780317e+00 2.06 -3.653509215e+00 -2.406078595e+00 -1.688677298e+00 2.08 -3.723548133e+00 -2.576710874e+00 -1.812306736e+00 2.10 -3.791911442e+00 -2.751658060e+00 -1.993175339e+00 2.12 -3.857416003e+00 -2.925192716e+00 -2.205612712e+00 2.14 -3.919285598e+00 -3.094276996e+00 -2.430971716e+00 2.16 -3.976370388e+00 -3.254102128e+00 -2.655146316e+00 2.18 -4.027193739e+00 -3.399884475e+00 -2.867013700e+00 2.20 -4.070284682e+00 -3.529228480e+00 -3.057284231e+00 2.22 -4.104192129e+00 -3.643000635e+00 -3.222181708e+00 2.24 -4.127734743e+00 -3.744205474e+00 -3.367286347e+00 2.26 -4.140417741e+00 -3.835117370e+00 -3.498409341e+00 2.28 -4.142836666e+00 -3.916397361e+00 -3.620070414e+00 2.30 -4.135583183e+00 -3.987386372e+00 -3.733083822e+00 2.32 -4.119006033e+00 -4.047430212e+00 -3.835690796e+00 2.34 -4.093255467e+00 -4.096185870e+00 -3.926801885e+00 2.36 -4.058398447e+00 -4.133726492e+00 -4.005861957e+00 2.38 -4.014732463e+00 -4.160566295e+00 -4.072625664e+00 2.40 -3.963046481e+00 -4.177447667e+00 -4.127031187e+00 2.42 -3.904528184e+00 -4.185243901e+00 -4.169235919e+00 2.44 -3.840610201e+00 -4.185052973e+00 -4.199950348e+00 2.46 -3.772742816e+00 -4.177800082e+00 -4.220564119e+00 2.48 -3.702238607e+00 -4.164372165e+00 -4.232674699e+00 2.50 -3.630317370e+00 -4.146028254e+00 -4.238289296e+00 2.52 -3.557878318e+00 -4.123521085e+00 -4.238405901e+00 2.54 -3.485502715e+00 -4.096958581e+00 -4.232806105e+00 2.56 -3.413793739e+00 -4.066388219e+00 -4.220964925e+00 2.58 -3.343281829e+00 -4.031885038e+00 -4.202162498e+00 2.60 -3.274556183e+00 -3.993709506e+00 -4.176370131e+00 2.62 -3.208269617e+00 -3.952164690e+00 -4.144237754e+00 2.64 -3.144985768e+00 -3.907522509e+00 -4.106446617e+00 2.66 -3.085169855e+00 -3.860038792e+00 -4.063820402e+00 2.68 -3.028976046e+00 -3.809822462e+00 -4.017303701e+00 2.70 -2.976245479e+00 -3.756924596e+00 -3.967880783e+00 2.72 -2.926654247e+00 -3.701425466e+00 -3.916459647e+00 2.74 -2.878730902e+00 -3.643411969e+00 -3.863755283e+00 2.76 -2.827044918e+00 -3.582964991e+00 -3.810205678e+00 2.78 -2.766534566e+00 -3.520304812e+00 -3.755987053e+00 2.80 -2.693668178e+00 -3.455824613e+00 -3.701243428e+00 2.82 -2.606005790e+00 -3.390005842e+00 -3.646109047e+00 2.84 -2.501930729e+00 -3.323367633e+00 -3.590698146e+00 2.86 -2.380399348e+00 -3.256448980e+00 -3.535161668e+00 2.88 -2.240552916e+00 -3.189761080e+00 -3.479684212e+00 2.90 -2.081597754e+00 -3.123764606e+00 -3.424457259e+00 2.92 -1.902932080e+00 -3.058776941e+00 -3.369650327e+00 2.94 -1.704556595e+00 -2.994830785e+00 -3.315375500e+00 2.96 -1.490234617e+00 -2.931902583e+00 -3.261721927e+00 2.98 -1.265569881e+00 -2.870040693e+00 -3.208800963e+00 3.00 -1.035782090e+00 -2.809392371e+00 -3.156797616e+00 3.02 -8.060141526e-01 -2.749736789e+00 -3.105909328e+00 3.04 -5.817222114e-01 -2.688278610e+00 -3.055271014e+00 3.06 -3.685343961e-01 -2.621380326e+00 -3.002322472e+00 3.08 -1.717553293e-01 -2.545401408e+00 -2.944485038e+00 3.10 4.320088211e-03 -2.456710348e+00 -2.879348612e+00 3.12 1.570767583e-01 -2.351830929e+00 -2.804815513e+00 3.14 2.860405741e-01 -2.227684735e+00 -2.719078041e+00 3.16 3.926687555e-01 -2.081649877e+00 -2.620625497e+00 3.18 4.796622468e-01 -1.911359740e+00 -2.508323617e+00 3.20 5.502048600e-01 -1.714659577e+00 -2.381375711e+00 3.22 6.072829246e-01 -1.491396369e+00 -2.239412654e+00 3.24 6.532689035e-01 -1.250309382e+00 -2.082876574e+00 3.26 6.898576402e-01 -1.002894572e+00 -1.912913519e+00 3.28 7.181978597e-01 -7.598366930e-01 -1.730984668e+00 3.30 7.390766622e-01 -5.301967235e-01 -1.540512145e+00 3.32 7.530979857e-01 -3.205933259e-01 -1.346268576e+00 3.34 7.608045504e-01 -1.347145585e-01 -1.152204614e+00 3.36 7.627282567e-01 2.652372930e-02 -9.614448661e-01 3.38 7.593078205e-01 1.643607395e-01 -7.763381321e-01 3.40 7.508175183e-01 2.812979813e-01 -5.985618405e-01 3.42 7.374146331e-01 3.801352251e-01 -4.293241147e-01 3.44 7.191111569e-01 4.633784342e-01 -2.694604595e-01 3.46 6.958283236e-01 5.329682493e-01 -1.195128409e-01 3.48 6.677053152e-01 5.902769902e-01 2.020403724e-02 3.50 6.349509808e-01 6.362580707e-01 1.495436226e-01 3.52 5.977881250e-01 6.716406181e-01 2.684772807e-01 3.54 5.564535947e-01 6.970995838e-01 3.770501272e-01 3.56 5.111970723e-01 7.133657358e-01 4.753433903e-01 3.58 4.622803747e-01 7.212371456e-01 5.634420403e-01 3.60 4.099765975e-01 7.215008802e-01 6.414081714e-01 3.62 3.545701398e-01 7.149105486e-01 7.092607722e-01 3.64 2.963564601e-01 7.021789054e-01 7.669724802e-01 3.66 2.356452267e-01 6.839585704e-01 8.144898810e-01 3.68 1.727660594e-01 6.608448193e-01 8.517220740e-01 3.70 1.081206272e-01 6.333793256e-01 8.785645664e-01 3.72 4.207369825e-02 6.020480150e-01 8.949698201e-01 3.74 -2.489414358e-02 5.672797308e-01 9.010456801e-01 3.76 -8.346373361e-02 5.294465902e-01 8.971396246e-01 3.78 -1.151216602e-01 4.888634974e-01 8.839073037e-01 3.80 -1.050864026e-01 4.457895675e-01 8.623394557e-01 3.82 -4.284467018e-02 4.004286257e-01 8.337178863e-01 3.84 7.814880070e-02 3.529309481e-01 7.994873048e-01 3.86 2.607894833e-01 3.034159411e-01 7.610752861e-01 3.88 5.046534288e-01 2.521546218e-01 7.198340275e-01 3.90 8.063641943e-01 1.995127086e-01 6.768519927e-01 3.92 1.159990049e+00 1.458640644e-01 6.327905097e-01 3.94 1.557387687e+00 9.155486088e-02 5.878732647e-01 3.96 1.988600776e+00 3.687082746e-02 5.419933008e-01 3.98 2.442247387e+00 -1.785922594e-02 4.948528748e-01 4.00 2.905926349e+00 -7.228723320e-02 4.461002904e-01 4.02 3.366613352e+00 -1.236386612e-01 3.954377899e-01 4.04 3.811080911e+00 -1.623552159e-01 3.426928066e-01 4.06 4.226618699e+00 -1.803486084e-01 2.878487343e-01 4.08 4.603405812e+00 -1.722091941e-01 2.310480117e-01 4.10 4.933920304e+00 -1.348126740e-01 1.725687847e-01 4.12 5.212264305e+00 -6.696314853e-02 1.127735765e-01 4.14 5.434182022e+00 3.093624062e-02 5.197782273e-02 4.16 5.596992077e+00 1.571771120e-01 -9.532570521e-03 4.18 5.699532305e+00 3.090028990e-01 -7.139335574e-02 4.20 5.742027146e+00 4.828415716e-01 -1.271037633e-01 4.22 5.725975466e+00 6.744881307e-01 -1.630566869e-01 4.24 5.653987030e+00 8.793164830e-01 -1.679514604e-01 4.26 5.529650207e+00 1.092463203e+00 -1.332796387e-01 4.28 5.357349199e+00 1.308962204e+00 -5.315892821e-02 4.30 5.142130311e+00 1.523897797e+00 7.586332185e-02 4.32 4.889515564e+00 1.732501548e+00 2.549775768e-01 4.34 4.605392509e+00 1.930277107e+00 4.833041164e-01 4.36 4.295841235e+00 2.113092368e+00 7.581049160e-01 4.38 3.967029203e+00 2.277252925e+00 1.074995400e+00 4.40 3.625067839e+00 2.419594181e+00 1.428171306e+00 4.42 3.275908754e+00 2.537549061e+00 1.810631812e+00 4.44 2.925267452e+00 2.629210417e+00 2.214411725e+00 4.46 2.578518997e+00 2.693389272e+00 2.630817737e+00 4.48 2.240624945e+00 2.729658805e+00 3.050651627e+00 4.50 1.916105564e+00 2.738386082e+00 3.464450023e+00 4.52 1.608950674e+00 2.720664176e+00 3.862703606e+00 4.54 1.322576772e+00 2.677990871e+00 4.236481860e+00 4.56 1.059803443e+00 2.613207395e+00 4.578994314e+00 4.58 8.228382997e-01 2.529982390e+00 4.884801432e+00 4.60 6.132368331e-01 2.432403070e+00 5.149503678e+00 4.62 4.318863112e-01 2.324724823e+00 5.369766402e+00 4.64 2.789833554e-01 2.211063012e+00 5.543262650e+00 4.66 1.540092031e-01 2.095130852e+00 5.668662987e+00 4.68 5.560092115e-02 1.979983565e+00 5.745558093e+00 4.70 -1.830458431e-02 1.867864033e+00 5.774411512e+00 4.72 -7.014165998e-02 1.760135702e+00 5.756467508e+00 4.74 -1.026966540e-01 1.657324129e+00 5.693686151e+00 4.76 -1.190560332e-01 1.559242937e+00 5.588618119e+00 4.78 -1.224876455e-01 1.465196079e+00 5.444359646e+00 4.80 -1.162949643e-01 1.374184838e+00 5.264437529e+00 4.82 -1.036173233e-01 1.285113384e+00 5.052727456e+00 4.84 -8.723700042e-02 1.196961494e+00 4.813357498e+00 4.86 -6.947183329e-02 1.108930149e+00 4.550626837e+00 4.88 -5.209071615e-02 1.020511372e+00 4.268918490e+00 4.90 -3.629744358e-02 9.315350345e-01 3.972652437e+00 4.92 -2.278002908e-02 8.421448001e-01 3.666195086e+00 4.94 -1.180591953e-02 7.527654537e-01 3.353794520e+00 4.96 -3.334659896e-03 6.640436597e-01 3.039554578e+00 4.98 2.875176728e-03 5.767719562e-01 2.727359949e+00 5.00 7.168418548e-03 4.918170863e-01 2.420837984e+00 5.02 9.924537194e-03 4.100619450e-01 2.123344751e+00 5.04 1.150986845e-02 3.323493751e-01 1.837915147e+00 5.06 1.224781491e-02 2.594592791e-01 1.567241048e+00 5.08 1.240663434e-02 1.920780302e-01 1.313652791e+00 5.10 1.219403972e-02 1.307758709e-01 1.079103373e+00 5.12 1.176187545e-02 7.599906655e-02 8.651454132e-01 5.14 1.121185351e-02 2.806390972e-02 6.729147542e-01 5.16 1.060718641e-02 -1.284725488e-02 5.031227117e-01 5.18 9.982238541e-03 -4.669347290e-02 3.560357180e-01 5.20 9.354329184e-03 -7.357891219e-02 2.314690083e-01 5.22 8.730786919e-03 -9.376363844e-02 1.287443492e-01 5.24 8.114416731e-03 -1.076736716e-01 4.660852280e-02 5.26 7.507420109e-03 -1.158338744e-01 -1.649707446e-02 5.28 6.911881585e-03 -1.188523039e-01 -6.236055688e-02 5.30 6.329804892e-03 -1.174183088e-01 -9.299183412e-02 5.32 5.763099089e-03 -1.122918240e-01 -1.105919068e-01 5.34 5.213610637e-03 -1.042815845e-01 -1.174890959e-01 5.36 4.683146633e-03 -9.421345962e-02 -1.160488776e-01 5.38 4.173528068e-03 -8.289187193e-02 -1.085654133e-01 5.40 3.686633018e-03 -7.105904839e-02 -9.715049550e-02 5.42 3.224429410e-03 -5.935759607e-02 -8.363606388e-02 5.44 2.789044991e-03 -4.830335238e-02 -6.950774571e-02 5.46 2.382766838e-03 -3.827033174e-02 -5.587462277e-02 5.48 2.008084939e-03 -2.949112833e-02 -4.348095342e-02 5.50 1.667655341e-03 -2.206878208e-02 -3.274824273e-02 5.52 1.364280889e-03 -1.599715803e-02 -2.383688728e-02 5.54 1.099311197e-03 -1.119207484e-02 -1.672020858e-02 5.56 8.705927176e-04 -7.521397067e-03 -1.125429984e-02 5.58 6.755816266e-04 -4.823044830e-03 -7.223650916e-03 5.60 5.117063556e-04 -2.922124094e-03 -4.379077956e-03 5.62 3.764110850e-04 -1.647874556e-03 -2.470339452e-03 5.64 2.671020307e-04 -8.438030791e-04 -1.265208530e-03 5.66 1.811285997e-04 -3.743105446e-04 -5.613119521e-04 5.68 1.157987872e-04 -1.284165874e-04 -1.925822217e-04 5.70 6.836506984e-05 -2.001552444e-05 -3.001313040e-05 5.72 3.601517224e-05 1.371679381e-05 2.057714007e-05 5.74 1.589894118e-05 1.457819636e-05 2.186756304e-05 5.76 5.146625397e-06 6.627704698e-06 9.941578378e-06 5.78 8.244371416e-07 1.246268070e-06 1.869402559e-06 5.80 3.060769077e-09 4.441224001e-09 6.661836002e-09 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00