# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Mishin-Y--Ni-Al # implementation = 2004--Mishin-Y--Ni-Al--LAMMPS--ipr1 # composition = AlNi3 # 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 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 nan nan nan 1.02 1.507016208e+02 nan nan 1.04 1.412770557e+02 nan nan 1.06 1.325370876e+02 nan nan 1.08 1.244292702e+02 nan nan 1.10 1.169054489e+02 1.562882071e+02 nan 1.12 1.099239390e+02 nan nan 1.14 1.034470741e+02 1.387084161e+02 1.511060713e+02 1.16 9.743946895e+01 1.307957261e+02 1.425870859e+02 1.18 9.186674936e+01 1.234182478e+02 1.346369210e+02 1.20 8.669601098e+01 1.165420063e+02 1.272160399e+02 1.22 8.189811315e+01 1.101332483e+02 1.202879281e+02 1.24 7.744724395e+01 1.041588753e+02 1.138186980e+02 1.26 7.332150499e+01 9.858626964e+01 1.077753791e+02 1.28 6.951144874e+01 9.338486668e+01 1.021258821e+02 1.30 6.599386780e+01 8.852805872e+01 9.684146279e+01 1.32 6.265512751e+01 8.399165625e+01 9.189675151e+01 1.34 5.849188600e+01 7.975387390e+01 8.726899090e+01 1.36 5.372587494e+01 7.579572068e+01 8.293790236e+01 1.38 4.884788547e+01 7.210398586e+01 7.888540121e+01 1.40 4.420727680e+01 6.867099197e+01 7.509531916e+01 1.42 3.993663341e+01 6.547862813e+01 7.155778494e+01 1.44 3.600767497e+01 6.242907562e+01 6.826631880e+01 1.46 3.239004400e+01 5.866395822e+01 6.520290307e+01 1.48 2.905718898e+01 5.434887582e+01 6.229865404e+01 1.50 2.598562932e+01 4.987676856e+01 5.874210214e+01 1.52 2.315454304e+01 4.553885091e+01 5.461579109e+01 1.54 2.054569144e+01 4.150337492e+01 5.029349393e+01 1.56 1.814282796e+01 3.776576880e+01 4.605663076e+01 1.58 1.593118814e+01 3.430142624e+01 4.208945331e+01 1.60 1.389743708e+01 3.108822316e+01 3.840627406e+01 1.62 1.202982698e+01 2.810691774e+01 3.498492432e+01 1.64 1.031793251e+01 2.534116265e+01 3.180626840e+01 1.66 8.752048619e+00 2.277681429e+01 2.885338775e+01 1.68 7.322574435e+00 2.040102929e+01 2.611097238e+01 1.70 6.019883448e+00 1.820174477e+01 2.356493896e+01 1.72 4.834681232e+00 1.616748844e+01 2.120236130e+01 1.74 3.758194242e+00 1.428739114e+01 1.901133046e+01 1.76 2.782134537e+00 1.255133826e+01 1.698077105e+01 1.78 1.898728430e+00 1.095009107e+01 1.510034446e+01 1.80 1.100904519e+00 9.475063339e+00 1.336021464e+01 1.82 3.824163240e-01 8.117979143e+00 1.175089538e+01 1.84 -2.624638062e-01 6.870640361e+00 1.026341773e+01 1.86 -8.391465653e-01 5.724895639e+00 8.889664208e+00 1.88 -1.352810442e+00 4.672811441e+00 7.622354536e+00 1.90 -1.808614984e+00 3.706745841e+00 6.454783042e+00 1.92 -2.211708353e+00 2.819556554e+00 5.380442591e+00 1.94 -2.567078587e+00 2.004934950e+00 4.392945824e+00 1.96 -2.879485548e+00 1.257721089e+00 3.485992068e+00 1.98 -3.153347584e+00 5.738294464e-01 2.653364780e+00 2.00 -3.392638354e+00 -5.025189397e-02 1.889268579e+00 2.02 -3.600870946e+00 -6.179089148e-01 1.188651357e+00 2.04 -3.781135698e+00 -1.132497057e+00 5.471881518e-01 2.06 -3.936185761e+00 -1.597326572e+00 -3.903112797e-02 2.08 -4.068462142e+00 -2.015680239e+00 -5.736744444e-01 2.10 -4.180079358e+00 -2.390725053e+00 -1.060229569e+00 2.12 -4.272810342e+00 -2.725478162e+00 -1.502044425e+00 2.14 -4.348177102e+00 -3.022842108e+00 -1.902321572e+00 2.16 -4.407612645e+00 -3.285657052e+00 -2.264073699e+00 2.18 -4.452484815e+00 -3.516723791e+00 -2.590140941e+00 2.20 -4.484070984e+00 -3.718765306e+00 -2.883175794e+00 2.22 -4.503566956e+00 -3.894329134e+00 -3.145591239e+00 2.24 -4.512097615e+00 -4.045759104e+00 -3.379569619e+00 2.26 -4.510722684e+00 -4.175186264e+00 -3.587090410e+00 2.28 -4.500449918e+00 -4.284531126e+00 -3.769997719e+00 2.30 -4.482231442e+00 -4.375507846e+00 -3.930078167e+00 2.32 -4.456965579e+00 -4.449614002e+00 -4.069088074e+00 2.34 -4.425497677e+00 -4.508208685e+00 -4.188749792e+00 2.36 -4.388583721e+00 -4.552585346e+00 -4.290677367e+00 2.38 -4.346873819e+00 -4.583978792e+00 -4.376336286e+00 2.40 -4.300948422e+00 -4.603545211e+00 -4.447053766e+00 2.42 -4.251354522e+00 -4.612368282e+00 -4.504091649e+00 2.44 -4.198611106e+00 -4.611473024e+00 -4.548665919e+00 2.46 -4.143156191e+00 -4.601829442e+00 -4.581954947e+00 2.48 -4.085333145e+00 -4.584355338e+00 -4.605100743e+00 2.50 -4.025419467e+00 -4.559919378e+00 -4.619139780e+00 2.52 -3.963653345e+00 -4.529344763e+00 -4.624958372e+00 2.54 -3.900244604e+00 -4.493409193e+00 -4.623301988e+00 2.56 -3.835391643e+00 -4.452813859e+00 -4.614790222e+00 2.58 -3.769288410e+00 -4.408162434e+00 -4.599967147e+00 2.60 -3.702129981e+00 -4.359988538e+00 -4.579356647e+00 2.62 -3.634109422e+00 -4.308749110e+00 -4.553452619e+00 2.64 -3.565408192e+00 -4.254807234e+00 -4.522689293e+00 2.66 -3.496201370e+00 -4.198467624e+00 -4.487433778e+00 2.68 -3.426671029e+00 -4.139999258e+00 -4.447988184e+00 2.70 -3.357013178e+00 -4.079662967e+00 -4.404615731e+00 2.72 -3.287401725e+00 -4.017756353e+00 -4.357560061e+00 2.74 -3.217968278e+00 -3.954615325e+00 -4.307052591e+00 2.76 -3.148805699e+00 -3.890586624e+00 -4.253320490e+00 2.78 -3.079981391e+00 -3.825996480e+00 -4.196597859e+00 2.80 -3.011555021e+00 -3.761141559e+00 -4.137139075e+00 2.82 -2.943594944e+00 -3.696287001e+00 -4.075214424e+00 2.84 -2.876200293e+00 -3.631664740e+00 -4.011098290e+00 2.86 -2.809519006e+00 -3.567472661e+00 -3.945070220e+00 2.88 -2.743741603e+00 -3.503875497e+00 -3.877417627e+00 2.90 -2.679094777e+00 -3.441008680e+00 -3.808438829e+00 2.92 -2.615826972e+00 -3.378986536e+00 -3.738446215e+00 2.94 -2.554149157e+00 -3.317911378e+00 -3.667759595e+00 2.96 -2.494211022e+00 -3.257850314e+00 -3.596688525e+00 2.98 -2.436112520e+00 -3.198807844e+00 -3.525533895e+00 3.00 -2.379912210e+00 -3.140727126e+00 -3.454595736e+00 3.02 -2.325629720e+00 -3.083507477e+00 -3.384164474e+00 3.04 -2.273249284e+00 -3.027019921e+00 -3.314494329e+00 3.06 -2.222724254e+00 -2.971124790e+00 -3.245791105e+00 3.08 -2.173982111e+00 -2.915692252e+00 -3.178206494e+00 3.10 -2.126929696e+00 -2.860622612e+00 -3.111834731e+00 3.12 -2.081458344e+00 -2.805863890e+00 -3.046715120e+00 3.14 -2.037448740e+00 -2.751428308e+00 -2.982852449e+00 3.16 -1.994775353e+00 -2.697406058e+00 -2.920233896e+00 3.18 -1.953310384e+00 -2.643945550e+00 -2.858838070e+00 3.20 -1.912927159e+00 -2.591199352e+00 -2.798644383e+00 3.22 -1.873502996e+00 -2.539299402e+00 -2.739642153e+00 3.24 -1.834921522e+00 -2.488352992e+00 -2.681838668e+00 3.26 -1.797074523e+00 -2.438443141e+00 -2.625265808e+00 3.28 -1.759863333e+00 -2.389628815e+00 -2.569985123e+00 3.30 -1.723199806e+00 -2.341942977e+00 -2.516082449e+00 3.32 -1.687006969e+00 -2.295394797e+00 -2.463637879e+00 3.34 -1.651219326e+00 -2.249973935e+00 -2.412712187e+00 3.36 -1.615781900e+00 -2.205655051e+00 -2.363344450e+00 3.38 -1.580648073e+00 -2.162402408e+00 -2.315550799e+00 3.40 -1.545779477e+00 -2.120176023e+00 -2.269325114e+00 3.42 -1.511146437e+00 -2.078935752e+00 -2.224641089e+00 3.44 -1.476727651e+00 -2.038633118e+00 -2.181453745e+00 3.46 -1.442509787e+00 -1.999207879e+00 -2.139701323e+00 3.48 -1.408487047e+00 -1.960590483e+00 -2.099307606e+00 3.50 -1.374660727e+00 -1.922704311e+00 -2.060184569e+00 3.52 -1.341038758e+00 -1.885467537e+00 -2.022235261e+00 3.54 -1.307635240e+00 -1.848796394e+00 -1.985356801e+00 3.56 -1.274469972e+00 -1.812613145e+00 -1.949443456e+00 3.58 -1.241567983e+00 -1.776849622e+00 -1.914389703e+00 3.60 -1.208959067e+00 -1.741447659e+00 -1.880093247e+00 3.62 -1.176677224e+00 -1.706359205e+00 -1.846457955e+00 3.64 -1.144757620e+00 -1.671545535e+00 -1.813396692e+00 3.66 -1.113231811e+00 -1.636975621e+00 -1.780834013e+00 3.68 -1.082127220e+00 -1.602625530e+00 -1.748707892e+00 3.70 -1.051466976e+00 -1.568478038e+00 -1.716967414e+00 3.72 -1.021269606e+00 -1.534522158e+00 -1.685571662e+00 3.74 -9.915487269e-01 -1.500752566e+00 -1.654490542e+00 3.76 -9.623136197e-01 -1.467168924e+00 -1.623705543e+00 3.78 -9.335716182e-01 -1.433775184e+00 -1.593208260e+00 3.80 -9.053287802e-01 -1.400578912e+00 -1.562991351e+00 3.82 -8.775897442e-01 -1.367590611e+00 -1.533043850e+00 3.84 -8.503575646e-01 -1.334823062e+00 -1.503351042e+00 3.86 -8.236332324e-01 -1.302290666e+00 -1.473894502e+00 3.88 -7.974164476e-01 -1.270008794e+00 -1.444652139e+00 3.90 -7.717052397e-01 -1.237993175e+00 -1.415598378e+00 3.92 -7.464953763e-01 -1.206259286e+00 -1.386707084e+00 3.94 -7.217802885e-01 -1.174822311e+00 -1.357955428e+00 3.96 -6.975552645e-01 -1.143697523e+00 -1.329324249e+00 3.98 -6.738163219e-01 -1.112900059e+00 -1.300797899e+00 4.00 -6.505582363e-01 -1.082444668e+00 -1.272364035e+00 4.02 -6.277644153e-01 -1.052345696e+00 -1.244013433e+00 4.04 -6.054211247e-01 -1.022616936e+00 -1.215739771e+00 4.06 -5.835212715e-01 -9.932713983e-01 -1.187539388e+00 4.08 -5.620624490e-01 -9.643210898e-01 -1.159411366e+00 4.10 -5.410441124e-01 -9.357768369e-01 -1.131357978e+00 4.12 -5.204660010e-01 -9.076481679e-01 -1.103384640e+00 4.14 -5.003278215e-01 -8.799432914e-01 -1.075499714e+00 4.16 -4.806293787e-01 -8.526693487e-01 -1.047714262e+00 4.18 -4.613709673e-01 -8.258330179e-01 -1.020041820e+00 4.20 -4.425540091e-01 -7.994405390e-01 -9.924981511e-01 4.22 -4.241820867e-01 -7.734971589e-01 -9.651009885e-01 4.24 -4.062607277e-01 -7.480081340e-01 -9.378697976e-01 4.26 -3.887960000e-01 -7.229779304e-01 -9.108255291e-01 4.28 -3.717901547e-01 -6.984112895e-01 -8.839904008e-01 4.30 -3.552439394e-01 -6.743107690e-01 -8.573875709e-01 4.32 -3.391645204e-01 -6.506793189e-01 -8.310407783e-01 4.34 -3.235540942e-01 -6.275210575e-01 -8.049744935e-01 4.36 -3.084116027e-01 -6.048406060e-01 -7.792134330e-01 4.38 -2.937342575e-01 -5.826436777e-01 -7.537827601e-01 4.40 -2.795184304e-01 -5.609332370e-01 -7.287050521e-01 4.42 -2.657601326e-01 -5.397082777e-01 -7.040045515e-01 4.44 -2.524552588e-01 -5.189716535e-01 -6.797060988e-01 4.46 -2.395997067e-01 -4.987301461e-01 -6.558351596e-01 4.48 -2.271894261e-01 -4.789941665e-01 -6.324126176e-01 4.50 -2.152204169e-01 -4.597764580e-01 -6.094511246e-01 4.52 -2.036887345e-01 -4.410897325e-01 -5.869666985e-01 4.54 -1.925905770e-01 -4.229448662e-01 -5.649784497e-01 4.56 -1.819223009e-01 -4.053506599e-01 -5.435068165e-01 4.58 -1.716803727e-01 -3.883136872e-01 -5.225713168e-01 4.60 -1.618616595e-01 -3.718382106e-01 -5.021891643e-01 4.62 -1.524632690e-01 -3.559261811e-01 -4.823746898e-01 4.64 -1.434826959e-01 -3.405772671e-01 -4.631390729e-01 4.66 -1.349172845e-01 -3.257890415e-01 -4.444902299e-01 4.68 -1.267628589e-01 -3.115567656e-01 -4.264328131e-01 4.70 -1.190141705e-01 -2.978735403e-01 -4.089683430e-01 4.72 -1.116644801e-01 -2.847306978e-01 -3.920955108e-01 4.74 -1.047063999e-01 -2.721166368e-01 -3.758096413e-01 4.76 -9.813067826e-02 -2.600171250e-01 -3.601035820e-01 4.78 -9.192708861e-02 -2.484228540e-01 -3.449669041e-01 4.80 -8.608517926e-02 -2.373215476e-01 -3.303848717e-01 4.82 -8.059357085e-02 -2.266990177e-01 -3.163486933e-01 4.84 -7.544108778e-02 -2.165369037e-01 -3.028460081e-01 4.86 -7.061475654e-02 -2.068168551e-01 -2.898611449e-01 4.88 -6.609739798e-02 -1.975211619e-01 -2.773763513e-01 4.90 -6.187417738e-02 -1.886334352e-01 -2.653726391e-01 4.92 -5.793181673e-02 -1.801367342e-01 -2.538303387e-01 4.94 -5.425812964e-02 -1.720126974e-01 -2.427294804e-01 4.96 -5.084491647e-02 -1.642363847e-01 -2.320501271e-01 4.98 -4.767849003e-02 -1.567836753e-01 -2.217726063e-01 5.00 -4.474590810e-02 -1.496353873e-01 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