# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = Fe3Si # 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 8.342605308e+02 nan nan 0.92 7.841843273e+02 nan nan 0.94 7.638364810e+02 nan nan 0.96 7.578756381e+02 nan nan 0.98 7.564748915e+02 6.134291296e+02 nan 1.00 7.536990231e+02 5.657035468e+02 nan 1.02 7.463090678e+02 5.304732476e+02 1.092324418e+03 1.04 7.326148708e+02 5.143110915e+02 1.043944598e+03 1.06 7.121113268e+02 5.078783753e+02 1.012029317e+03 1.08 6.854858271e+02 5.056444952e+02 9.880914316e+02 1.10 6.537781767e+02 5.040211477e+02 9.665959595e+02 1.12 6.181673892e+02 5.008138986e+02 9.441267596e+02 1.14 5.798373612e+02 4.948210894e+02 9.187771119e+02 1.16 5.398935572e+02 4.855307279e+02 8.896894247e+02 1.18 4.993158557e+02 4.728940907e+02 8.567116071e+02 1.20 4.589364329e+02 4.571584898e+02 8.201433715e+02 1.22 4.194345388e+02 4.387456670e+02 7.805518384e+02 1.24 3.813421593e+02 4.181651286e+02 7.386401679e+02 1.26 3.450562422e+02 3.959538903e+02 6.951562693e+02 1.28 3.108544286e+02 3.726361071e+02 6.508316619e+02 1.30 2.789121723e+02 3.486974207e+02 6.063426207e+02 1.32 2.493198395e+02 3.245700737e+02 5.622876196e+02 1.34 2.220988754e+02 3.006257345e+02 5.191764370e+02 1.36 1.972165202e+02 2.771736921e+02 4.774273781e+02 1.38 1.745988433e+02 2.544626987e+02 4.373700014e+02 1.40 1.541419473e+02 2.326851191e+02 3.992513252e+02 1.42 1.357213959e+02 2.119824365e+02 3.632440799e+02 1.44 1.191999781e+02 1.924514312e+02 3.294559666e+02 1.46 1.044339589e+02 1.741505204e+02 2.979391245e+02 1.48 9.127799652e+01 1.571059407e+02 2.686993745e+02 1.50 7.958890553e+01 1.413175514e+02 2.417048924e+02 1.52 6.922844141e+01 1.267641217e+02 2.168941002e+02 1.54 6.006527500e+01 1.134080494e+02 1.941826935e+02 1.56 5.197631064e+01 1.011994781e+02 1.734697612e+02 1.58 4.484743263e+01 9.007982642e+01 1.546430178e+02 1.60 3.857384866e+01 7.998476237e+01 1.375831984e+02 1.62 3.306011942e+01 7.084666187e+01 1.221676758e+02 1.64 2.821994532e+01 6.259660525e+01 1.082733751e+02 1.66 2.397572690e+01 5.516596331e+01 9.577907740e+01 1.68 2.025791628e+01 4.848762620e+01 8.456720408e+01 1.70 1.700443825e+01 4.249692775e+01 7.452512922e+01 1.72 1.416012733e+01 3.713231094e+01 6.554610496e+01 1.74 1.167610967e+01 3.233577915e+01 5.752986780e+01 1.76 9.509074591e+00 2.805314635e+01 5.038298233e+01 1.78 7.620626352e+00 2.423411154e+01 4.401897580e+01 1.80 5.976744280e+00 2.083228193e+01 3.835830865e+01 1.82 4.547327287e+00 1.780512798e+01 3.332821591e+01 1.84 3.305769556e+00 1.511387164e+01 2.886245607e+01 1.86 2.228578047e+00 1.272332556e+01 2.490099295e+01 1.88 1.295030859e+00 1.060169735e+01 2.138963355e+01 1.90 4.868735708e-01 8.720373015e+00 1.827964718e+01 1.92 -2.119571632e-01 7.053688073e+00 1.552735050e+01 1.94 -8.155793723e-01 5.578683215e+00 1.309368053e+01 1.96 -1.336384143e+00 4.274814668e+00 1.094370906e+01 1.98 -1.785230705e+00 3.123692390e+00 9.046202664e+00 2.00 -2.171620643e+00 2.108864647e+00 7.373255881e+00 2.02 -2.503856016e+00 1.215617558e+00 5.899950042e+00 2.04 -2.789193448e+00 4.307561711e-01 4.603987554e+00 2.06 -3.033962121e+00 -2.575733814e-01 3.465390699e+00 2.08 -3.243677366e+00 -8.600142891e-01 2.466274344e+00 2.10 -3.423146209e+00 -1.386115953e+00 1.590641512e+00 2.12 -3.576550460e+00 -1.844439753e+00 8.241980952e-01 2.14 -3.707278549e+00 -2.242655108e+00 1.541844296e-01 2.16 -3.817403509e+00 -2.587626629e+00 -4.307778934e-01 2.18 -3.908618082e+00 -2.885492961e+00 -9.408318182e-01 2.20 -3.982498491e+00 -3.141738406e+00 -1.385009032e+00 2.22 -4.040510072e+00 -3.361257787e+00 -1.771334513e+00 2.24 -4.084014661e+00 -3.548415126e+00 -2.106929339e+00 2.26 -4.114277573e+00 -3.707096915e+00 -2.398104273e+00 2.28 -4.132474098e+00 -3.840760260e+00 -2.650444207e+00 2.30 -4.139695541e+00 -3.952476457e+00 -2.868884408e+00 2.32 -4.136954861e+00 -4.044970477e+00 -3.057779431e+00 2.34 -4.125191914e+00 -4.120656601e+00 -3.220965128e+00 2.36 -4.105278350e+00 -4.181670669e+00 -3.361814591e+00 2.38 -4.078022178e+00 -4.229884758e+00 -3.483266825e+00 2.40 -4.044172027e+00 -4.266634952e+00 -3.587424245e+00 2.42 -4.004421118e+00 -4.292824973e+00 -3.675713237e+00 2.44 -3.959410987e+00 -4.309287405e+00 -3.749430460e+00 2.46 -3.909734945e+00 -4.316802163e+00 -3.809774426e+00 2.48 -3.855941326e+00 -4.316099583e+00 -3.857853499e+00 2.50 -3.798536147e+00 -4.307862340e+00 -3.894691686e+00 2.52 -3.737984032e+00 -4.292723097e+00 -3.921227611e+00 2.54 -3.674712728e+00 -4.271272064e+00 -3.938328000e+00 2.56 -3.609116605e+00 -4.244062167e+00 -3.946797276e+00 2.58 -3.541558897e+00 -4.211611144e+00 -3.947382257e+00 2.60 -3.472373797e+00 -4.174403522e+00 -3.940776455e+00 2.62 -3.401868419e+00 -4.132892488e+00 -3.927623986e+00 2.64 -3.330324635e+00 -4.087501665e+00 -3.908523174e+00 2.66 -3.258000796e+00 -4.038626797e+00 -3.884029844e+00 2.68 -3.185133341e+00 -3.986637329e+00 -3.854660343e+00 2.70 -3.111938312e+00 -3.931877929e+00 -3.820894326e+00 2.72 -3.038612759e+00 -3.874669902e+00 -3.783177316e+00 2.74 -2.965336068e+00 -3.815312550e+00 -3.741923058e+00 2.76 -2.892271198e+00 -3.754084447e+00 -3.697515700e+00 2.78 -2.819565841e+00 -3.691244649e+00 -3.650311802e+00 2.80 -2.747353502e+00 -3.627033840e+00 -3.600642195e+00 2.82 -2.675754519e+00 -3.561675415e+00 -3.548813702e+00 2.84 -2.604877012e+00 -3.495376508e+00 -3.495110737e+00 2.86 -2.534817765e+00 -3.428328957e+00 -3.439796781e+00 2.88 -2.465663063e+00 -3.360710221e+00 -3.383115764e+00 2.90 -2.397489462e+00 -3.292684253e+00 -3.325293340e+00 2.92 -2.330364516e+00 -3.224402309e+00 -3.266538084e+00 2.94 -2.264347454e+00 -3.156003734e+00 -3.207042595e+00 2.96 -2.199489810e+00 -3.087616684e+00 -3.146984537e+00 2.98 -2.135836017e+00 -3.019358823e+00 -3.086527604e+00 3.00 -2.073423952e+00 -2.951337974e+00 -3.025822422e+00 3.02 -2.012285449e+00 -2.883652737e+00 -2.965007394e+00 3.04 -1.952446784e+00 -2.816393071e+00 -2.904209492e+00 3.06 -1.893929111e+00 -2.749640844e+00 -2.843544992e+00 3.08 -1.836748883e+00 -2.683470350e+00 -2.783120170e+00 3.10 -1.780918237e+00 -2.617948800e+00 -2.723031951e+00 3.12 -1.726445352e+00 -2.553136787e+00 -2.663368516e+00 3.14 -1.673334780e+00 -2.489088716e+00 -2.604209877e+00 3.16 -1.621587764e+00 -2.425853219e+00 -2.545628409e+00 3.18 -1.571202516e+00 -2.363473538e+00 -2.487689357e+00 3.20 -1.522174493e+00 -2.301987896e+00 -2.430451307e+00 3.22 -1.474496639e+00 -2.241429835e+00 -2.373966633e+00 3.24 -1.428159618e+00 -2.181828544e+00 -2.318281912e+00 3.26 -1.383152029e+00 -2.123209159e+00 -2.263438319e+00 3.28 -1.339460597e+00 -2.065593056e+00 -2.209471996e+00 3.30 -1.297070363e+00 -2.008998115e+00 -2.156414398e+00 3.32 -1.255964851e+00 -1.953438981e+00 -2.104292624e+00 3.34 -1.216126223e+00 -1.898927294e+00 -2.053129719e+00 3.36 -1.177535429e+00 -1.845471922e+00 -2.002944966e+00 3.38 -1.140172336e+00 -1.793079166e+00 -1.953754160e+00 3.40 -1.104015860e+00 -1.741752961e+00 -1.905569860e+00 3.42 -1.069044073e+00 -1.691495062e+00 -1.858401633e+00 3.44 -1.035234319e+00 -1.642305217e+00 -1.812256278e+00 3.46 -1.002563307e+00 -1.594181333e+00 -1.767138043e+00 3.48 -9.710072085e-01 -1.547119626e+00 -1.723078576e+00 3.50 -9.405417384e-01 -1.501114770e+00 -1.680770751e+00 3.52 -9.111422395e-01 -1.456160027e+00 -1.641591131e+00 3.54 -8.827837547e-01 -1.412247375e+00 -1.602438728e+00 3.56 -8.554410969e-01 -1.369367627e+00 -1.562078370e+00 3.58 -8.290889135e-01 -1.327510540e+00 -1.522732753e+00 3.60 -8.037017475e-01 -1.286664919e+00 -1.484393469e+00 3.62 -7.792540934e-01 -1.246818712e+00 -1.447050835e+00 3.64 -7.557204500e-01 -1.207959103e+00 -1.410694010e+00 3.66 -7.330753703e-01 -1.170072589e+00 -1.375311113e+00 3.68 -7.112935069e-01 -1.133145068e+00 -1.340889330e+00 3.70 -6.903496555e-01 -1.097161901e+00 -1.307415012e+00 3.72 -6.702187950e-01 -1.062107988e+00 -1.274873773e+00 3.74 -6.508761247e-01 -1.027967827e+00 -1.243250569e+00 3.76 -6.322970993e-01 -9.947255696e-01 -1.212529792e+00 3.78 -6.144574609e-01 -9.623650813e-01 -1.182695335e+00 3.80 -5.973332687e-01 -9.308699858e-01 -1.153730671e+00 3.82 -5.809009267e-01 -9.002237136e-01 -1.125618913e+00 3.84 -5.651372084e-01 -8.704095437e-01 -1.098342883e+00 3.86 -5.500192795e-01 -8.414106428e-01 -1.071885162e+00 3.88 -5.355247187e-01 -8.132101014e-01 -1.046228147e+00 3.90 -5.216315359e-01 -7.857909664e-01 -1.021354100e+00 3.92 -5.083181884e-01 -7.591362710e-01 -9.972451926e-01 3.94 -4.955635954e-01 -7.332290622e-01 -9.738835485e-01 3.96 -4.833471498e-01 -7.080524254e-01 -9.512512822e-01 3.98 -4.716487291e-01 -6.835895066e-01 -9.293305346e-01 4.00 -4.604487032e-01 -6.598235326e-01 -9.081035057e-01 4.02 -4.510413034e-01 -6.367378283e-01 -8.875524846e-01 4.04 -4.614052446e-01 -6.143158326e-01 -8.676598772e-01 4.06 -5.165817729e-01 -5.925411119e-01 -8.484082304e-01 4.08 -5.600072488e-01 -5.713973713e-01 -8.297802556e-01 4.10 -5.543634494e-01 -5.508684645e-01 -8.117588487e-01 4.12 -5.481176996e-01 -5.309384013e-01 -7.943271087e-01 4.14 -5.420802310e-01 -5.115913533e-01 -7.774683543e-01 4.16 -5.362425936e-01 -4.928116576e-01 -7.611661387e-01 4.18 -5.305966164e-01 -4.745838185e-01 -7.454042627e-01 4.20 -5.251344015e-01 -4.568925073e-01 -7.301667867e-01 4.22 -5.198483185e-01 -4.397225596e-01 -7.154380400e-01 4.24 -5.147309988e-01 -4.230589705e-01 -7.012026305e-01 4.26 -5.097753294e-01 -4.067532719e-01 -6.874454516e-01 4.28 -5.049744473e-01 -3.880032946e-01 -6.741516891e-01 4.30 -5.003217330e-01 -3.572426380e-01 -6.613068257e-01 4.32 -4.958108048e-01 -2.825404167e-01 -6.488966461e-01 4.34 -4.914355127e-01 -2.158089875e-01 -6.369072397e-01 4.36 -4.871899319e-01 -2.053376030e-01 -6.253250031e-01 4.38 -4.830683573e-01 -1.954113418e-01 -6.141366423e-01 4.40 -4.791923542e-01 -1.859734059e-01 -6.033291727e-01 4.42 -4.777280949e-01 -1.769820696e-01 -5.928899200e-01 4.44 -4.817790251e-01 -1.684046130e-01 -5.828065195e-01 4.46 -4.747554557e-01 -1.602141509e-01 -5.730669152e-01 4.48 -4.519402860e-01 -1.523878196e-01 -5.636593581e-01 4.50 -4.494105375e-01 -1.449056685e-01 -5.545724044e-01 4.52 -4.469075398e-01 -1.377499441e-01 -5.457949129e-01 4.54 -4.444303439e-01 -1.309046077e-01 -5.373160424e-01 4.56 -4.419780317e-01 -1.243549976e-01 -5.291252483e-01 4.58 -4.395497153e-01 -1.180875860e-01 -5.212122791e-01 4.60 -4.371445369e-01 -1.120897981e-01 -5.135671726e-01 4.62 -4.347616680e-01 -1.063498758e-01 -5.061802520e-01 4.64 -4.324003085e-01 -1.008567709e-01 -4.990421215e-01 4.66 -4.300596866e-01 -9.560006190e-02 -4.921436618e-01 4.68 -4.277390579e-01 -9.056988598e-02 -4.854760253e-01 4.70 -4.254377049e-01 -8.575688444e-02 -4.790306318e-01 4.72 -4.231549364e-01 -8.115215704e-02 -4.727991630e-01 4.74 -4.208900865e-01 -7.674722368e-02 -4.667735576e-01 4.76 -4.186425147e-01 -7.253399202e-02 -4.609460064e-01 4.78 -4.164116048e-01 -6.850472952e-02 -4.553089470e-01 4.80 -4.141967643e-01 -6.465203921e-02 -4.498550583e-01 4.82 -4.119974239e-01 -6.096883842e-02 -4.445772555e-01 4.84 -4.098130369e-01 -5.744834002e-02 -4.394686845e-01 4.86 -4.076430786e-01 -5.408403560e-02 -4.345227170e-01 4.88 -4.054870455e-01 -5.086968043e-02 -4.297329447e-01 4.90 -4.033444552e-01 -4.779927978e-02 -4.250931740e-01 4.92 -4.006629032e-01 -4.488412265e-02 -4.202165569e-01 4.94 -3.900839630e-01 -4.234261023e-02 -4.098506652e-01 4.96 -3.479212209e-01 -3.979220063e-02 -3.737804087e-01 4.98 -2.191764108e-01 -2.969359531e-02 -2.482751986e-01 5.00 -7.801227274e-24 -5.386140277e-23 -5.684276454e-23 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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