# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Cr # implementation = 2024--Mendelev-M-I--Ni-Al-Cr--LAMMPS--ipr1 # composition = Cr3Ni # 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 2024-11-27 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 nan nan nan 0.98 nan nan nan 1.00 1.150781636e+07 nan nan 1.02 8.076997530e+06 nan nan 1.04 5.685537654e+06 nan nan 1.06 4.012321565e+06 nan nan 1.08 2.837634685e+06 nan nan 1.10 2.010383599e+06 9.955855962e+06 nan 1.12 1.426168767e+06 7.204385875e+06 1.194332164e+07 1.14 1.012545893e+06 5.225518253e+06 8.707397871e+06 1.16 7.192895757e+05 3.797978654e+06 6.363202179e+06 1.18 5.111510441e+05 2.765284133e+06 4.659894606e+06 1.20 3.632347361e+05 2.016302429e+06 3.418822604e+06 1.22 2.580184096e+05 1.471814834e+06 2.512230072e+06 1.24 1.831325426e+05 1.075142848e+06 1.848407902e+06 1.26 1.298225857e+05 7.857542254e+05 1.361289005e+06 1.28 9.187835335e+04 5.744802931e+05 1.003129429e+06 1.30 6.488601433e+04 4.200551192e+05 7.395206066e+05 1.32 4.570350346e+04 3.070781614e+05 5.453448491e+05 1.34 3.209077517e+04 2.243710781e+05 4.021633442e+05 1.36 2.244908206e+04 1.638024420e+05 2.964994370e+05 1.38 1.563661671e+04 1.194447231e+05 2.184803775e+05 1.40 1.083755019e+04 8.696780557e+04 1.608580578e+05 1.42 7.468933941e+03 6.320323006e+04 1.183000306e+05 1.44 5.114420351e+03 4.582944115e+04 8.687636499e+04 1.46 3.476910165e+03 3.314369288e+04 6.368669509e+04 1.48 2.344641538e+03 2.389599307e+04 4.658792994e+04 1.50 1.566861963e+03 1.716801343e+04 3.399480109e+04 1.52 1.036650881e+03 1.228493303e+04 2.473377026e+04 1.54 6.783576284e+02 8.750920158e+03 1.793569105e+04 1.56 4.386539680e+02 6.201769014e+03 1.295667615e+04 1.58 2.801076844e+02 4.370055597e+03 9.319667839e+03 1.60 1.765866886e+02 3.059654799e+03 6.671224586e+03 1.62 1.099574990e+02 2.126929543e+03 4.749609488e+03 1.64 6.770084181e+01 1.466835370e+03 3.361142729e+03 1.66 4.133169353e+01 1.002733986e+03 2.362668944e+03 1.68 2.514248061e+01 6.788637653e+02 1.648540907e+03 1.70 1.533963832e+01 4.547739205e+02 1.140930963e+03 1.72 9.442595627e+00 3.012231548e+02 7.826267005e+02 1.74 5.861808110e+00 1.971563942e+02 5.316956138e+02 1.76 3.605521012e+00 1.274916568e+02 3.575161996e+02 1.78 2.076673951e+00 8.149598658e+01 2.378158492e+02 1.80 9.317070665e-01 5.158599419e+01 1.564689605e+02 1.82 -2.676887853e-02 3.239372735e+01 1.017849486e+02 1.84 -8.901571534e-01 2.020241930e+01 6.541550621e+01 1.86 -1.680339882e+00 1.251954519e+01 4.152228426e+01 1.88 -2.395967177e+00 7.671182011e+00 2.601408328e+01 1.90 -3.030865136e+00 4.557966835e+00 1.605583317e+01 1.92 -3.584309314e+00 2.478345187e+00 9.711202319e+00 1.94 -4.063997183e+00 1.000339848e+00 5.678063729e+00 1.96 -4.479423275e+00 -1.282584697e-01 3.093581008e+00 1.98 -4.836903205e+00 -1.046410741e+00 1.395906150e+00 2.00 -5.142113608e+00 -1.825474493e+00 2.260622669e-01 2.02 -5.399965354e+00 -2.497938177e+00 -6.375989736e-01 2.04 -5.614821594e+00 -3.076963591e+00 -1.324803666e+00 2.06 -5.791851439e+00 -3.570512450e+00 -1.908381391e+00 2.08 -5.937595094e+00 -3.988011200e+00 -2.427088104e+00 2.10 -6.061030170e+00 -4.343264226e+00 -2.900386678e+00 2.12 -6.173060481e+00 -4.652525116e+00 -3.337700017e+00 2.14 -6.281713951e+00 -4.928380250e+00 -3.743373276e+00 2.16 -6.390388376e+00 -5.177975178e+00 -4.120202938e+00 2.18 -6.499398656e+00 -5.405342397e+00 -4.470793454e+00 2.20 -6.605864880e+00 -5.612289770e+00 -4.794897580e+00 2.22 -6.703635417e+00 -5.799147015e+00 -5.090637072e+00 2.24 -6.786032546e+00 -5.965318338e+00 -5.356609561e+00 2.26 -6.847887749e+00 -6.109937876e+00 -5.592640863e+00 2.28 -6.886009719e+00 -6.232621495e+00 -5.798884172e+00 2.30 -6.900213958e+00 -6.334011643e+00 -5.974431947e+00 2.32 -6.893534683e+00 -6.415700478e+00 -6.119003226e+00 2.34 -6.869905532e+00 -6.479430725e+00 -6.233763302e+00 2.36 -6.833172503e+00 -6.526633770e+00 -6.321366326e+00 2.38 -6.786706175e+00 -6.558913726e+00 -6.385604315e+00 2.40 -6.733115896e+00 -6.577463134e+00 -6.430895630e+00 2.42 -6.674092678e+00 -6.583106591e+00 -6.461672809e+00 2.44 -6.610581932e+00 -6.577538774e+00 -6.481978252e+00 2.46 -6.542718758e+00 -6.563269716e+00 -6.494925775e+00 2.48 -6.468942358e+00 -6.542656166e+00 -6.502313815e+00 2.50 -6.386647368e+00 -6.518078028e+00 -6.505222522e+00 2.52 -6.293288929e+00 -6.492292372e+00 -6.504387407e+00 2.54 -6.186487124e+00 -6.467948599e+00 -6.500338794e+00 2.56 -6.063828518e+00 -6.446447004e+00 -6.493521007e+00 2.58 -5.924111436e+00 -6.428222221e+00 -6.484508086e+00 2.60 -5.767545975e+00 -6.413090708e+00 -6.474319191e+00 2.62 -5.596189255e+00 -6.400306764e+00 -6.464380610e+00 2.64 -5.413974768e+00 -6.388837206e+00 -6.456331304e+00 2.66 -5.226290650e+00 -6.377482235e+00 -6.451731750e+00 2.68 -5.039016836e+00 -6.364595721e+00 -6.451621993e+00 2.70 -4.856835954e+00 -6.347762530e+00 -6.455902560e+00 2.72 -4.682566832e+00 -6.323577671e+00 -6.463220527e+00 2.74 -4.517794759e+00 -6.288053577e+00 -6.471649846e+00 2.76 -4.363256904e+00 -6.237306069e+00 -6.478493837e+00 2.78 -4.219119225e+00 -6.168461733e+00 -6.480252127e+00 2.80 -4.085239142e+00 -6.080300860e+00 -6.473386082e+00 2.82 -3.961421486e+00 -5.974272807e+00 -6.454597177e+00 2.84 -3.847447350e+00 -5.853730719e+00 -6.420441749e+00 2.86 -3.742963303e+00 -5.722528198e+00 -6.367087856e+00 2.88 -3.647486366e+00 -5.584532411e+00 -6.291967824e+00 2.90 -3.560427241e+00 -5.443186200e+00 -6.194298283e+00 2.92 -3.481113865e+00 -5.301322601e+00 -6.074943533e+00 2.94 -3.408809818e+00 -5.160944054e+00 -5.936220032e+00 2.96 -3.342719528e+00 -5.022972746e+00 -5.781636149e+00 2.98 -3.281969639e+00 -4.887509922e+00 -5.615537642e+00 3.00 -3.225553331e+00 -4.754211770e+00 -5.442399290e+00 3.02 -3.172244598e+00 -4.622488385e+00 -5.265931874e+00 3.04 -3.120718667e+00 -4.491767079e+00 -5.089081403e+00 3.06 -3.069806473e+00 -4.361795718e+00 -4.914370816e+00 3.08 -3.018603529e+00 -4.232744356e+00 -4.743944049e+00 3.10 -2.966543802e+00 -4.105196017e+00 -4.579563566e+00 3.12 -2.913443969e+00 -3.980045439e+00 -4.422603857e+00 3.14 -2.859504216e+00 -3.858228648e+00 -4.274047002e+00 3.16 -2.805250088e+00 -3.740404110e+00 -4.134494439e+00 3.18 -2.751398265e+00 -3.627097646e+00 -4.004226902e+00 3.20 -2.698627415e+00 -3.518840829e+00 -3.883239860e+00 3.22 -2.647241514e+00 -3.416134964e+00 -3.771260683e+00 3.24 -2.597024447e+00 -3.319411578e+00 -3.667781632e+00 3.26 -2.547621824e+00 -3.228997829e+00 -3.572107854e+00 3.28 -2.498678642e+00 -3.145088444e+00 -3.483417065e+00 3.30 -2.449863948e+00 -3.067725404e+00 -3.400826529e+00 3.32 -2.400897737e+00 -2.996786247e+00 -3.323461861e+00 3.34 -2.351579391e+00 -2.931981474e+00 -3.250521163e+00 3.36 -2.301790345e+00 -2.872861210e+00 -3.181326886e+00 3.38 -2.251446109e+00 -2.818830871e+00 -3.115356795e+00 3.40 -2.200481239e+00 -2.769175242e+00 -3.052244341e+00 3.42 -2.148849776e+00 -2.723090008e+00 -2.991749909e+00 3.44 -2.096526618e+00 -2.679719398e+00 -2.933741137e+00 3.46 -2.043509935e+00 -2.638198249e+00 -2.878110595e+00 3.48 -1.989824657e+00 -2.597696440e+00 -2.824599135e+00 3.50 -1.935522515e+00 -2.557463250e+00 -2.772765628e+00 3.52 -1.880676981e+00 -2.516868860e+00 -2.722200481e+00 3.54 -1.825381477e+00 -2.475439839e+00 -2.672574098e+00 3.56 -1.769748246e+00 -2.432885085e+00 -2.623638204e+00 3.58 -1.713907050e+00 -2.389108340e+00 -2.575223058e+00 3.60 -1.658003574e+00 -2.344203017e+00 -2.527231427e+00 3.62 -1.602197600e+00 -2.298424714e+00 -2.479630056e+00 3.64 -1.546660874e+00 -2.252136447e+00 -2.432439344e+00 3.66 -1.491574604e+00 -2.205721228e+00 -2.385721850e+00 3.68 -1.437126633e+00 -2.159456407e+00 -2.339570226e+00 3.70 -1.383508178e+00 -2.113399076e+00 -2.294095072e+00 3.72 -1.330910120e+00 -2.067505678e+00 -2.249413204e+00 3.74 -1.279518796e+00 -2.021737210e+00 -2.205636715e+00 3.76 -1.229511244e+00 -1.976063300e+00 -2.162863189e+00 3.78 -1.181049855e+00 -1.930462068e+00 -2.121167353e+00 3.80 -1.134276374e+00 -1.884920015e+00 -2.080594392e+00 3.82 -1.089305186e+00 -1.839431912e+00 -2.041155107e+00 3.84 -1.046215844e+00 -1.794000706e+00 -2.002823016e+00 3.86 -1.005044802e+00 -1.748637437e+00 -1.965533466e+00 3.88 -9.657762000e-01 -1.703361153e+00 -1.929184750e+00 3.90 -9.283316042e-01 -1.658198829e+00 -1.893641149e+00 3.92 -8.925589066e-01 -1.613185271e+00 -1.858737819e+00 3.94 -8.582233822e-01 -1.568363011e+00 -1.824287291e+00 3.96 -8.250305227e-01 -1.523782165e+00 -1.790087407e+00 3.98 -7.926686742e-01 -1.479500248e+00 -1.755930338e+00 4.00 -7.608330461e-01 -1.435581952e+00 -1.721612385e+00 4.02 -7.292424945e-01 -1.392098843e+00 -1.686944116e+00 4.04 -6.976548223e-01 -1.349128983e+00 -1.651760370e+00 4.06 -6.658741613e-01 -1.306756447e+00 -1.615929634e+00 4.08 -6.337612861e-01 -1.265070731e+00 -1.579362171e+00 4.10 -6.012337807e-01 -1.224166028e+00 -1.542016269e+00 4.12 -5.682722019e-01 -1.184140301e+00 -1.503901910e+00 4.14 -5.349185261e-01 -1.145094218e+00 -1.465081097e+00 4.16 -5.012726432e-01 -1.107129937e+00 -1.425664021e+00 4.18 -4.674989399e-01 -1.070342776e+00 -1.385800185e+00 4.20 -4.338113926e-01 -1.034775886e+00 -1.345663559e+00 4.22 -4.004788787e-01 -1.000402563e+00 -1.305430773e+00 4.24 -3.678287015e-01 -9.671439741e-01 -1.265251273e+00 4.26 -3.362266621e-01 -9.348869662e-01 -1.225211464e+00 4.28 -3.060772432e-01 -9.034979859e-01 -1.185342409e+00 4.30 -2.778508931e-01 -8.728354955e-01 -1.145667316e+00 4.32 -2.520347012e-01 -8.427591861e-01 -1.106209149e+00 4.34 -2.289577134e-01 -8.131384327e-01 -1.066991030e+00 4.36 -2.087396456e-01 -7.838565874e-01 -1.028036546e+00 4.38 -1.916506010e-01 -7.548174239e-01 -9.893698683e-01 4.40 -1.778298069e-01 -7.259452889e-01 -9.510166653e-01 4.42 -1.672337971e-01 -6.971885832e-01 -9.130040591e-01 4.44 -1.597350837e-01 -6.685203492e-01 -8.753612208e-01 4.46 -1.553504928e-01 -6.399352664e-01 -8.381202579e-01 4.48 -1.536494593e-01 -6.114512505e-01 -8.013156681e-01 4.50 -1.540563515e-01 -5.831080992e-01 -7.649863768e-01 4.52 -1.560454126e-01 -5.549637378e-01 -7.291741400e-01 4.54 -1.589124818e-01 -5.270856151e-01 -6.939262370e-01 4.56 -1.620650610e-01 -4.995632556e-01 -6.592940497e-01 4.58 -1.650339133e-01 -4.724983899e-01 -6.253336026e-01 4.60 -1.674489253e-01 -4.459867028e-01 -5.921087921e-01 4.62 -1.690180497e-01 -4.200889762e-01 -5.596846547e-01 4.64 -1.694740201e-01 -3.949530012e-01 -5.281361784e-01 4.66 -1.688004902e-01 -3.707230334e-01 -4.975444610e-01 4.68 -1.670736717e-01 -3.475329489e-01 -4.679887173e-01 4.70 -1.643366374e-01 -3.255091967e-01 -4.395633754e-01 4.72 -1.606213415e-01 -3.047817047e-01 -4.123685958e-01 4.74 -1.559659460e-01 -2.854094618e-01 -3.864915554e-01 4.76 -1.504266027e-01 -2.673073556e-01 -3.620381356e-01 4.78 -1.440839893e-01 -2.505630377e-01 -3.391271021e-01 4.80 -1.370447600e-01 -2.352659082e-01 -3.178770563e-01 4.82 -1.294382392e-01 -2.214896829e-01 -2.982385380e-01 4.84 -1.214114069e-01 -2.092107801e-01 -2.803152680e-01 4.86 -1.131206728e-01 -1.984751063e-01 -2.642362810e-01 4.88 -1.047161795e-01 -1.890933512e-01 -2.500137847e-01 4.90 -9.631978462e-02 -1.807575962e-01 -2.375852429e-01 4.92 -8.800172279e-02 -1.731904044e-01 -2.269005913e-01 4.94 -7.980012769e-02 -1.662181758e-01 -2.177163913e-01 4.96 -7.175311092e-02 -1.596282649e-01 -2.094276182e-01 4.98 -6.390058876e-02 -1.531215719e-01 -2.016294992e-01 5.00 -5.628303971e-02 -1.464694609e-01 -1.940074582e-01 5.02 -4.894018305e-02 -1.394998124e-01 -1.863225647e-01 5.04 -4.190965906e-02 -1.320938968e-01 -1.784438303e-01 5.06 -3.522577896e-02 -1.242807766e-01 -1.701655778e-01 5.08 -2.891840095e-02 -1.161115493e-01 -1.612430166e-01 5.10 -2.301197931e-02 -1.076349153e-01 -1.515392339e-01 5.12 -1.752482421e-02 -9.893087598e-02 -1.411649908e-01 5.14 -1.246860258e-02 -9.012831544e-02 -1.302532127e-01 5.16 -7.848102696e-03 -8.134020849e-02 -1.189318428e-01 5.18 -3.661279035e-03 -7.266273377e-02 -1.073186036e-01 5.20 1.004124443e-04 -6.417297268e-02 -9.554083438e-02 5.22 3.451384091e-03 -5.592564104e-02 -8.378707807e-02 5.24 6.410992390e-03 -4.796301911e-02 -7.221799157e-02 5.26 9.002326114e-03 -4.032450071e-02 -6.096624948e-02 5.28 1.125071818e-02 -3.304776595e-02 -5.014296539e-02 5.30 1.318199764e-02 -2.616892855e-02 -3.984221080e-02 5.32 1.482050315e-02 -1.972225853e-02 -3.014403503e-02 5.34 1.618688413e-02 -1.373960785e-02 -2.111633076e-02 5.36 1.729572074e-02 -8.249647945e-03 -1.281583835e-02 5.38 1.815313733e-02 -3.277012059e-03 -5.288536312e-03 5.40 1.875898026e-02 1.158579746e-03 1.430374338e-03 5.42 1.911506804e-02 5.043148131e-03 7.316719387e-03 5.44 1.922713857e-02 8.369181645e-03 1.235769282e-02 5.46 1.910478160e-02 1.113622143e-02 1.655217587e-02 5.48 1.876127760e-02 1.335127102e-02 1.991094341e-02 5.50 1.821335367e-02 1.502900781e-02 2.245668844e-02 5.52 1.748086044e-02 1.619178066e-02 2.422381420e-02 5.54 1.658637546e-02 1.686938591e-02 2.525796046e-02 5.56 1.555473959e-02 1.709862063e-02 2.561524501e-02 5.58 1.441253425e-02 1.692261875e-02 2.536121521e-02 5.60 1.318750886e-02 1.638998147e-02 2.456951635e-02 5.62 1.190796860e-02 1.555371931e-02 2.332029475e-02 5.64 1.060213438e-02 1.447002835e-02 2.169836367e-02 5.66 9.297487846e-03 1.319692872e-02 1.979116927e-02 5.68 8.020115639e-03 1.179279804e-02 1.768660300e-02 5.70 6.794068300e-03 1.031483773e-02 1.547071466e-02 5.72 5.640750610e-03 8.817514484e-03 1.322538830e-02 5.74 4.578361262e-03 7.351024073e-03 1.102605074e-02 5.76 3.621401126e-03 5.959829065e-03 8.939489511e-03 5.78 2.780270577e-03 4.681326464e-03 7.021863986e-03 5.80 2.060977627e-03 3.544705792e-03 5.317000522e-03 5.82 1.464979883e-03 2.570062445e-03 3.855068845e-03 5.84 9.891845675e-04 1.767835527e-03 2.651743703e-03 5.86 6.261321400e-04 1.138643692e-03 1.707962274e-03 5.88 3.643903018e-04 6.735968374e-04 1.010394314e-03 5.90 1.891864138e-04 3.551658092e-04 5.327484968e-04 5.92 8.330763661e-05 1.586965725e-04 2.380448228e-04 5.94 2.829934997e-05 5.465961445e-05 8.198941810e-05 5.96 5.993671567e-06 1.172963838e-05 1.759445744e-05 5.98 4.011540568e-07 7.949204867e-07 1.192380730e-06 6.00 -4.738366660e-14 -9.500344997e-14 -1.425091002e-13