# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = AlFe3 # 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 -7.504550948e+02 nan nan 0.92 -7.017949832e+02 nan nan 0.94 -6.568699972e+02 nan nan 0.96 -6.160432331e+02 nan nan 0.98 -5.790627432e+02 nan nan 1.00 -5.446428464e+02 nan nan 1.02 -5.121040232e+02 -6.689396439e+02 -7.314786974e+02 1.04 -4.815622874e+02 -6.304565767e+02 -6.866778563e+02 1.06 -4.527037178e+02 -5.951246640e+02 -6.457053324e+02 1.08 -4.249358330e+02 -5.621354283e+02 -6.083074110e+02 1.10 -3.982616477e+02 -5.310355773e+02 -5.738784546e+02 1.12 -3.733526635e+02 -5.019095956e+02 -5.418801075e+02 1.14 -3.505228636e+02 -4.746144155e+02 -5.119096761e+02 1.16 -3.293586518e+02 -4.487435479e+02 -4.838536880e+02 1.18 -3.097710158e+02 -4.237966970e+02 -4.576799672e+02 1.20 -2.919728894e+02 -3.993380832e+02 -4.333085404e+02 1.22 -2.757952144e+02 -3.755792113e+02 -4.106077410e+02 1.24 -2.607277824e+02 -3.533981076e+02 -3.894677615e+02 1.26 -2.462509734e+02 -3.334894482e+02 -3.698603526e+02 1.28 -2.320059034e+02 -3.158278112e+02 -3.516681325e+02 1.30 -2.179872176e+02 -2.999731345e+02 -3.347086148e+02 1.32 -2.044673752e+02 -2.855738489e+02 -3.187375840e+02 1.34 -1.916725083e+02 -2.723456010e+02 -3.035433959e+02 1.36 -1.796432203e+02 -2.598415593e+02 -2.889606381e+02 1.38 -1.684182509e+02 -2.475352344e+02 -2.748573223e+02 1.40 -1.579896439e+02 -2.351348385e+02 -2.612041710e+02 1.42 -1.481365883e+02 -2.226663440e+02 -2.480434820e+02 1.44 -1.385495914e+02 -2.102840556e+02 -2.352858517e+02 1.46 -1.291327875e+02 -1.980344686e+02 -2.226855948e+02 1.48 -1.200417383e+02 -1.858757100e+02 -2.101700076e+02 1.50 -1.114358273e+02 -1.738472639e+02 -1.979442465e+02 1.52 -1.032626601e+02 -1.620151114e+02 -1.863083943e+02 1.54 -9.535516043e+01 -1.504519385e+02 -1.753873043e+02 1.56 -8.760928675e+01 -1.393198593e+02 -1.650774379e+02 1.58 -8.009069718e+01 -1.289156430e+02 -1.552092533e+02 1.60 -7.293747966e+01 -1.195082763e+02 -1.456694548e+02 1.62 -6.618812718e+01 -1.111175614e+02 -1.363698797e+02 1.64 -5.977141326e+01 -1.035699640e+02 -1.272356259e+02 1.66 -5.356553397e+01 -9.666820098e+01 -1.182536887e+02 1.68 -4.748774302e+01 -9.027408543e+01 -1.094615354e+02 1.70 -4.152696955e+01 -8.427675023e+01 -1.009387536e+02 1.72 -3.572895969e+01 -7.855257835e+01 -9.279416338e+01 1.74 -3.018766108e+01 -7.297099440e+01 -8.513776401e+01 1.76 -2.502552141e+01 -6.746738988e+01 -7.802996829e+01 1.78 -2.034484554e+01 -6.205081197e+01 -7.145664768e+01 1.80 -1.616495736e+01 -5.677524405e+01 -6.539567415e+01 1.82 -1.248812466e+01 -5.169307580e+01 -5.986127372e+01 1.84 -9.688011582e+00 -4.681594993e+01 -5.485451372e+01 1.86 -7.606926043e+00 -4.211330151e+01 -5.030287498e+01 1.88 -6.064727574e+00 -3.755906114e+01 -4.608169433e+01 1.90 -4.948844362e+00 -3.316709926e+01 -4.208240485e+01 1.92 -4.175735051e+00 -2.899385803e+01 -3.824460500e+01 1.94 -3.682434968e+00 -2.509310467e+01 -3.453663328e+01 1.96 -3.399864205e+00 -2.145712603e+01 -3.092308715e+01 1.98 -3.265355573e+00 -1.800599715e+01 -2.736450407e+01 2.00 -3.228898645e+00 -1.464131643e+01 -2.385380932e+01 2.02 -3.252909422e+00 -1.151281736e+01 -2.043358356e+01 2.04 -3.309951939e+00 -8.973304512e+00 -1.718149711e+01 2.06 -3.381654540e+00 -6.991564446e+00 -1.418558524e+01 2.08 -3.456525846e+00 -5.525873171e+00 -1.162386623e+01 2.10 -3.528730228e+00 -4.507012665e+00 -9.701161159e+00 2.12 -3.595464501e+00 -3.852391282e+00 -8.244088593e+00 2.14 -3.654702910e+00 -3.475119786e+00 -7.113864745e+00 2.16 -3.705499944e+00 -3.294945372e+00 -6.227818807e+00 2.18 -3.748647175e+00 -3.244541989e+00 -5.540256809e+00 2.20 -3.786045077e+00 -3.272095405e+00 -5.020433634e+00 2.22 -3.820355708e+00 -3.341037327e+00 -4.638945567e+00 2.24 -3.855439394e+00 -3.429353090e+00 -4.368120688e+00 2.26 -3.894198268e+00 -3.524063725e+00 -4.182125186e+00 2.28 -3.936439260e+00 -3.619498809e+00 -4.059167927e+00 2.30 -3.980390020e+00 -3.712919682e+00 -3.982832824e+00 2.32 -4.023063009e+00 -3.801679078e+00 -3.941444819e+00 2.34 -4.060801907e+00 -3.883210749e+00 -3.926476759e+00 2.36 -4.090082907e+00 -3.954557661e+00 -3.930544525e+00 2.38 -4.107942073e+00 -4.013737286e+00 -3.945925065e+00 2.40 -4.112126059e+00 -4.060442524e+00 -3.966001871e+00 2.42 -4.101177907e+00 -4.095593832e+00 -3.990180005e+00 2.44 -4.075003285e+00 -4.120846827e+00 -4.017872467e+00 2.46 -4.035985466e+00 -4.138018676e+00 -4.047286495e+00 2.48 -3.986872443e+00 -4.148726204e+00 -4.075315394e+00 2.50 -3.930013265e+00 -4.154423753e+00 -4.100837445e+00 2.52 -3.866943088e+00 -4.156157824e+00 -4.124180685e+00 2.54 -3.798238035e+00 -4.154378510e+00 -4.145753601e+00 2.56 -3.724461126e+00 -4.149442171e+00 -4.165802491e+00 2.58 -3.646853146e+00 -4.141554853e+00 -4.183885167e+00 2.60 -3.566851125e+00 -4.130789092e+00 -4.198803775e+00 2.62 -3.486053162e+00 -4.116755996e+00 -4.209002819e+00 2.64 -3.406200573e+00 -4.098953921e+00 -4.212761128e+00 2.66 -3.329086067e+00 -4.077022787e+00 -4.208063307e+00 2.68 -3.256517310e+00 -4.050257092e+00 -4.193836341e+00 2.70 -3.190098791e+00 -4.017733398e+00 -4.169861268e+00 2.72 -3.131200579e+00 -3.979089942e+00 -4.136225156e+00 2.74 -3.081131806e+00 -3.934361601e+00 -4.093402765e+00 2.76 -3.041247649e+00 -3.883658082e+00 -4.042280085e+00 2.78 -3.012964731e+00 -3.827268978e+00 -3.984416509e+00 2.80 -2.997633674e+00 -3.765430992e+00 -3.921328764e+00 2.82 -2.994482466e+00 -3.698426804e+00 -3.854288374e+00 2.84 -2.988366591e+00 -3.626698426e+00 -3.784221808e+00 2.86 -2.958885165e+00 -3.551024528e+00 -3.711904800e+00 2.88 -2.890492882e+00 -3.472604759e+00 -3.638076126e+00 2.90 -2.775278281e+00 -3.392956198e+00 -3.563512293e+00 2.92 -2.613707627e+00 -3.313414284e+00 -3.489142432e+00 2.94 -2.412215064e+00 -3.235503404e+00 -3.416189594e+00 2.96 -2.179068164e+00 -3.160787580e+00 -3.346038192e+00 2.98 -1.920587074e+00 -3.090581298e+00 -3.280129255e+00 3.00 -1.639513274e+00 -3.025912024e+00 -3.219870354e+00 3.02 -1.335526649e+00 -2.967541551e+00 -3.166519442e+00 3.04 -1.008358076e+00 -2.916040353e+00 -3.120925676e+00 3.06 -6.626625234e-01 -2.872138991e+00 -3.083483451e+00 3.08 -3.042761677e-01 -2.836765960e+00 -3.053977571e+00 3.10 6.044356574e-02 -2.810756850e+00 -3.031452018e+00 3.12 4.250300241e-01 -2.793262380e+00 -3.014457004e+00 3.14 7.841582493e-01 -2.778762410e+00 -3.001324474e+00 3.16 1.133137955e+00 -2.758866137e+00 -2.990535993e+00 3.18 1.467810114e+00 -2.721488516e+00 -2.978594178e+00 3.20 1.785006336e+00 -2.654062750e+00 -2.959492260e+00 3.22 2.082364210e+00 -2.544266828e+00 -2.929720092e+00 3.24 2.358106595e+00 -2.381019118e+00 -2.887416329e+00 3.26 2.610961435e+00 -2.155853001e+00 -2.831395151e+00 3.28 2.840102391e+00 -1.864350595e+00 -2.760395029e+00 3.30 3.045097557e+00 -1.507217437e+00 -2.672841470e+00 3.32 3.225860357e+00 -1.091545769e+00 -2.566945548e+00 3.34 3.382604670e+00 -6.402523331e-01 -2.440949283e+00 3.36 3.515797719e+00 -1.831419766e-01 -2.293344206e+00 3.38 3.626106398e+00 2.589043467e-01 -2.122930715e+00 3.40 3.714358307e+00 6.741010072e-01 -1.928657684e+00 3.42 3.781515666e+00 1.057363018e+00 -1.709431258e+00 3.44 3.828661281e+00 1.407431372e+00 -1.464041916e+00 3.46 3.856989703e+00 1.724599619e+00 -1.191109622e+00 3.48 3.867768972e+00 2.009328729e+00 -8.901467641e-01 3.50 3.862306990e+00 2.261678858e+00 -5.650608959e-01 3.52 3.841930022e+00 2.481232742e+00 -2.207186089e-01 3.54 3.807965904e+00 2.667182233e+00 1.377867245e-01 3.56 3.761729265e+00 2.819007182e+00 5.053172691e-01 3.58 3.704508878e+00 2.936939884e+00 8.767450887e-01 3.60 3.637555950e+00 3.022019190e+00 1.246930859e+00 3.62 3.562074328e+00 3.075877464e+00 1.610689061e+00 3.64 3.479212782e+00 3.100665719e+00 1.962759992e+00 3.66 3.390060063e+00 3.099004666e+00 2.297802933e+00 3.68 3.295637783e+00 3.073895871e+00 2.610418784e+00 3.70 3.196902180e+00 3.028628672e+00 2.895195382e+00 3.72 3.094913904e+00 2.966461054e+00 3.146832209e+00 3.74 2.990903918e+00 2.890446337e+00 3.360595285e+00 3.76 2.886123325e+00 2.803523255e+00 3.532739195e+00 3.78 2.781839058e+00 2.708483522e+00 3.660937535e+00 3.80 2.679308952e+00 2.607942088e+00 3.744661547e+00 3.82 2.579749482e+00 2.509309980e+00 3.785380997e+00 3.84 2.483993175e+00 2.460690555e+00 3.786471892e+00 3.86 2.392407708e+00 2.500181172e+00 3.752791991e+00 3.88 2.305160388e+00 2.630946571e+00 3.689957593e+00 3.90 2.222238227e+00 2.834513250e+00 3.603550647e+00 3.92 2.143436134e+00 3.081185812e+00 3.498519620e+00 3.94 2.068418826e+00 3.337715491e+00 3.378875696e+00 3.96 1.996738989e+00 3.572680320e+00 3.247627365e+00 3.98 1.927849575e+00 3.759959152e+00 3.106954259e+00 4.00 1.861109639e+00 3.880671336e+00 2.958503986e+00 4.02 1.795792510e+00 3.923948388e+00 2.803690602e+00 4.04 1.731094411e+00 3.886774597e+00 2.643938009e+00 4.06 1.666137630e+00 3.773185888e+00 2.480831786e+00 4.08 1.599971697e+00 3.593012971e+00 2.316186704e+00 4.10 1.531589959e+00 3.360375608e+00 2.152028281e+00 4.12 1.459946594e+00 3.092054875e+00 1.990480329e+00 4.14 1.383975280e+00 2.805879021e+00 1.833416589e+00 4.16 1.302616202e+00 2.519222010e+00 1.682504536e+00 4.18 1.214852334e+00 2.247756534e+00 1.539290769e+00 4.20 1.119764758e+00 2.004419374e+00 1.405198162e+00 4.22 1.016601383e+00 1.798669518e+00 1.281546563e+00 4.24 9.048732909e-01 1.636013143e+00 1.169523540e+00 4.26 7.844968845e-01 1.517833115e+00 1.070172478e+00 4.28 6.562262835e-01 1.441445018e+00 9.842528184e-01 4.30 5.217390939e-01 1.400279645e+00 9.118293548e-01 4.32 3.835549920e-01 1.384643717e+00 8.526585964e-01 4.34 2.450929212e-01 1.382571905e+00 8.063349050e-01 4.36 1.106104148e-01 1.382125698e+00 7.723123162e-01 4.38 -1.501258516e-02 1.379591260e+00 7.499263878e-01 4.40 -1.263425775e-01 1.374445657e+00 7.384149612e-01 4.42 -2.150609806e-01 1.366144836e+00 7.369373628e-01 4.44 -2.771348809e-01 1.354163210e+00 7.445917128e-01 4.46 -3.139538893e-01 1.338016778e+00 7.604329794e-01 4.48 -3.291371648e-01 1.317292358e+00 7.834883031e-01 4.50 -3.258240748e-01 1.291682175e+00 8.127704894e-01 4.52 -3.056908888e-01 1.261041537e+00 8.472900877e-01 4.54 -2.696387677e-01 1.225610990e+00 8.861340716e-01 4.56 -2.188919013e-01 1.186123906e+00 9.286706168e-01 4.58 -1.558782446e-01 1.143649997e+00 9.743435899e-01 4.60 -8.434557132e-02 1.099571946e+00 1.022608145e+00 4.62 -8.817921952e-03 1.055569417e+00 1.072935107e+00 4.64 6.687131846e-02 1.013551140e+00 1.124812305e+00 4.66 1.410377353e-01 9.755342530e-01 1.177746127e+00 4.68 2.126345992e-01 9.434744989e-01 1.231264704e+00 4.70 2.811116320e-01 9.190619288e-01 1.284917168e+00 4.72 3.462634590e-01 9.035215742e-01 1.338268969e+00 4.74 4.080762300e-01 8.974660388e-01 1.390908000e+00 4.76 4.664992244e-01 9.008227524e-01 1.442439153e+00 4.78 5.211522091e-01 9.128354299e-01 1.492446135e+00 4.80 5.715599145e-01 9.321884479e-01 1.540487306e+00 4.82 6.172494934e-01 9.572244944e-01 1.586136107e+00 4.84 6.577900955e-01 9.861161391e-01 1.628979490e+00 4.86 6.928307936e-01 1.017041498e+00 1.668615929e+00 4.88 7.221377718e-01 1.048315849e+00 1.704651209e+00 4.90 7.456141759e-01 1.078478603e+00 1.736694542e+00 4.92 7.633069590e-01 1.106328732e+00 1.764354457e+00 4.94 7.753939749e-01 1.130923115e+00 1.787233340e+00 4.96 7.821687416e-01 1.151549399e+00 1.804923039e+00 4.98 7.840095163e-01 1.167684887e+00 1.816998987e+00 5.00 7.813201409e-01 1.178947699e+00 1.823015408e+00 5.02 7.744969439e-01 1.185091070e+00 1.822547290e+00 5.04 7.639011965e-01 1.186073918e+00 1.815331386e+00 5.06 7.498396518e-01 1.181786275e+00 1.801122731e+00 5.08 7.325574316e-01 1.172039710e+00 1.779651046e+00 5.10 7.122410532e-01 1.156640079e+00 1.750627724e+00 5.12 6.890274632e-01 1.135397282e+00 1.713757736e+00 5.14 6.630188022e-01 1.108135238e+00 1.668753451e+00 5.16 6.342984158e-01 1.074705443e+00 1.615354086e+00 5.18 6.029540022e-01 1.035006451e+00 1.553354262e+00 5.20 5.690957239e-01 9.890039467e-01 1.482634063e+00 5.22 5.328740875e-01 9.367829455e-01 1.403236034e+00 5.24 4.945403450e-01 8.786867601e-01 1.315568409e+00 5.26 4.544399327e-01 8.152663243e-01 1.220341241e+00 5.28 4.130014556e-01 7.472662942e-01 1.118554006e+00 5.30 3.707385270e-01 6.756433205e-01 1.011529000e+00 5.32 3.282451767e-01 6.015723561e-01 9.009267125e-01 5.34 2.861821623e-01 5.264301507e-01 7.887269502e-01 5.36 2.452531916e-01 4.517535246e-01 6.771707422e-01 5.38 2.061709476e-01 3.791683980e-01 5.686563552e-01 5.40 1.696159801e-01 3.102956142e-01 4.655977040e-01 5.42 1.361895038e-01 2.466335147e-01 3.702452663e-01 5.44 1.063700592e-01 1.894449273e-01 2.845110221e-01 5.46 8.047667367e-02 1.396503750e-01 2.098042145e-01 5.48 5.862864729e-02 9.773981223e-02 1.469229978e-01 5.50 4.078328918e-02 6.382548350e-02 9.600646330e-02 5.52 2.675663549e-02 3.758671898e-02 5.656080095e-02 5.54 1.619402519e-02 1.833256473e-02 2.753461394e-02 5.56 8.633741706e-03 5.121666491e-03 7.667442372e-03 5.58 3.557688666e-03 -3.086847354e-03 -4.643469057e-03 5.60 4.392648342e-04 -7.407323029e-03 -1.111416476e-02 5.62 -1.220276560e-03 -8.917029896e-03 -1.337305133e-02 5.64 -1.866097719e-03 -8.575027649e-03 -1.285890246e-02 5.66 -1.872890731e-03 -7.180270081e-03 -1.076770144e-02 5.68 -1.537540324e-03 -5.355327354e-03 -8.031526910e-03 5.70 -1.079168579e-03 -3.547234474e-03 -5.320240121e-03 5.72 -6.430757759e-04 -2.036396695e-03 -3.054403050e-03 5.74 -3.098064998e-04 -9.574119226e-04 -1.436077037e-03 5.76 -1.063311737e-04 -3.234609909e-04 -4.851869378e-04 5.78 -1.763708964e-05 -5.319733377e-05 -7.979587900e-05 5.80 2.934405382e-09 -7.965813979e-09 -1.194872095e-08 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