# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Mishin-Y--Ni-Al # implementation = 2004--Mishin-Y--Ni-Al--LAMMPS--ipr2 # 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 1.509713651e+02 nan nan 1.04 1.415453953e+02 nan nan 1.06 1.328042357e+02 nan nan 1.08 1.246954193e+02 nan nan 1.10 1.171707705e+02 1.565591622e+02 nan 1.12 1.101885834e+02 nan nan 1.14 1.037111709e+02 1.389765768e+02 1.513766271e+02 1.16 9.770312685e+01 1.310627455e+02 1.428562297e+02 1.18 9.213005590e+01 1.236842792e+02 1.349048086e+02 1.20 8.695903284e+01 1.168071897e+02 1.274828180e+02 1.22 8.216089606e+01 1.103977108e+02 1.205537341e+02 1.24 7.770981381e+01 1.044227308e+02 1.140836602e+02 1.26 7.358388141e+01 9.884961896e+01 1.080396170e+02 1.28 6.977365124e+01 9.364779767e+01 1.023895059e+02 1.30 6.625591646e+01 8.879064613e+01 9.710457353e+01 1.32 6.283484303e+01 8.425396274e+01 9.215944120e+01 1.34 5.854690505e+01 8.001595476e+01 8.753134245e+01 1.36 5.373478030e+01 7.605762512e+01 8.319998957e+01 1.38 4.884801277e+01 7.236575865e+01 7.914728877e+01 1.40 4.420730480e+01 6.893266943e+01 7.535706267e+01 1.42 3.993664862e+01 6.574024067e+01 7.181943201e+01 1.44 3.600768183e+01 6.261124065e+01 6.852790626e+01 1.46 3.239004622e+01 5.872684532e+01 6.546445901e+01 1.48 2.905718931e+01 5.436226285e+01 6.249276598e+01 1.50 2.598562932e+01 4.987739661e+01 5.881279200e+01 1.52 2.315454304e+01 4.553885091e+01 5.463265360e+01 1.54 2.054569144e+01 4.150337492e+01 5.029472994e+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 3.824163241e-01 8.117979143e+00 1.175089538e+01 1.84 -2.624638061e-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 7.622354537e+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 -3.392638353e+00 -5.025189393e-02 1.889268580e+00 2.02 -3.600870946e+00 -6.179089147e-01 1.188651357e+00 2.04 -3.781135698e+00 -1.132497057e+00 5.471881518e-01 2.06 -3.936185761e+00 -1.597326572e+00 -3.903112794e-02 2.08 -4.068462142e+00 -2.015680239e+00 -5.736744443e-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 -3.516723790e+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 -3.769997718e+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 -3.046715121e+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 -2.412712188e+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 -1.208959068e+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 -9.915487261e-01 -1.500752566e+00 -1.654490542e+00 3.76 -9.623136221e-01 -1.467168924e+00 -1.623705543e+00 3.78 -9.335716131e-01 -1.433775184e+00 -1.593208260e+00 3.80 -9.053287808e-01 -1.400578912e+00 -1.562991351e+00 3.82 -8.775897863e-01 -1.367590611e+00 -1.533043850e+00 3.84 -8.503574282e-01 -1.334823062e+00 -1.503351042e+00 3.86 -8.236332826e-01 -1.302290666e+00 -1.473894502e+00 3.88 -7.974170713e-01 -1.270008794e+00 -1.444652139e+00 3.90 -7.717044450e-01 -1.237993175e+00 -1.415598378e+00 3.92 -7.464930578e-01 -1.206259286e+00 -1.386707084e+00 3.94 -7.217825220e-01 -1.174822311e+00 -1.357955428e+00 3.96 -6.975638690e-01 -1.143697523e+00 -1.329324249e+00 3.98 -6.738186062e-01 -1.112900059e+00 -1.300797899e+00 4.00 -6.505382996e-01 -1.082444668e+00 -1.272364035e+00 4.02 -6.277319834e-01 -1.052345696e+00 -1.244013433e+00 4.04 -6.054086407e-01 -1.022616936e+00 -1.215739771e+00 4.06 -5.835657665e-01 -9.932713986e-01 -1.187539388e+00 4.08 -5.621638359e-01 -9.643210890e-01 -1.159411366e+00 4.10 -5.411648329e-01 -9.357768385e-01 -1.131357978e+00 4.12 -5.205516211e-01 -9.076481685e-01 -1.103384640e+00 4.14 -5.003217256e-01 -8.799432794e-01 -1.075499714e+00 4.16 -4.804811762e-01 -8.526693730e-01 -1.047714262e+00 4.18 -4.610409703e-01 -8.258330444e-01 -1.020041821e+00 4.20 -4.420149655e-01 -7.994403996e-01 -9.924981502e-01 4.22 -4.234202445e-01 -7.734971136e-01 -9.651009910e-01 4.24 -4.052717687e-01 -7.480086680e-01 -9.378697928e-01 4.26 -3.875832343e-01 -7.229782378e-01 -9.108255261e-01 4.28 -3.703607964e-01 -6.984097582e-01 -8.839904460e-01 4.30 -3.536088231e-01 -6.743085722e-01 -8.573874702e-01 4.32 -3.373467973e-01 -6.506809579e-01 -8.310407014e-01 4.34 -3.215817170e-01 -6.275286574e-01 -8.049750537e-01 4.36 -3.063125925e-01 -6.048479629e-01 -7.792134400e-01 4.38 -2.915343267e-01 -5.826391695e-01 -7.537806536e-01 4.40 -2.772399918e-01 -5.609100183e-01 -7.287042115e-01 4.42 -2.634220737e-01 -5.396758358e-01 -7.040103915e-01 4.44 -2.500731002e-01 -5.189503665e-01 -6.797143353e-01 4.46 -2.371859243e-01 -4.987479821e-01 -6.558316297e-01 4.48 -2.247538220e-01 -4.790621929e-01 -6.323879844e-01 4.50 -2.127704844e-01 -4.598849630e-01 -6.094191046e-01 4.52 -2.012299992e-01 -4.412105360e-01 -5.869569277e-01 4.54 -1.901269151e-01 -4.230425292e-01 -5.650212838e-01 4.56 -1.794562408e-01 -4.053880208e-01 -5.436029215e-01 4.58 -1.692133774e-01 -3.882558354e-01 -5.226922189e-01 4.60 -1.593944239e-01 -3.716549428e-01 -5.022915499e-01 4.62 -1.499960306e-01 -3.555933419e-01 -4.824119641e-01 4.64 -1.410154624e-01 -3.400772696e-01 -4.630678003e-01 4.66 -1.324499799e-01 -3.251114464e-01 -4.442738985e-01 4.68 -1.242955515e-01 -3.106969216e-01 -4.260436054e-01 4.70 -1.165471081e-01 -2.968308915e-01 -4.083877021e-01 4.72 -1.091975139e-01 -2.835082995e-01 -3.913144917e-01 4.74 -1.022387066e-01 -2.707191186e-01 -3.748253896e-01 4.76 -9.566224371e-02 -2.584507721e-01 -3.589186569e-01 4.78 -8.945994843e-02 -2.467013749e-01 -3.435873922e-01 4.80 -8.362117985e-02 -2.354599361e-01 -3.288170467e-01 4.82 -7.813023028e-02 -2.247124896e-01 -3.146085659e-01 4.84 -7.297157082e-02 -2.144463012e-01 -3.009549348e-01 4.86 -6.813483528e-02 -2.046489611e-01 -2.878418918e-01 4.88 -6.361428508e-02 -1.952957404e-01 -2.752508654e-01 4.90 -5.940898886e-02 -1.863537457e-01 -2.631609081e-01 4.92 -5.549757377e-02 -1.777935217e-01 -2.515499160e-01 4.94 -5.185011962e-02 -1.695960506e-01 -2.403953925e-01 4.96 -4.842394301e-02 -1.617613488e-01 -2.296749838e-01 4.98 -4.520108238e-02 -1.542862404e-01 -2.193668050e-01 5.00 -4.216996387e-02 -1.471711717e-01 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