# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr1 # composition = FeNi3 # 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 2.494094027e+02 nan nan 0.92 2.273481297e+02 nan nan 0.94 2.073617323e+02 nan nan 0.96 1.892293115e+02 nan nan 0.98 1.727595702e+02 nan nan 1.00 1.577764743e+02 2.304394048e+02 nan 1.02 1.441257947e+02 2.117135773e+02 2.395644659e+02 1.04 1.316818165e+02 1.946299421e+02 2.206289399e+02 1.06 1.203350402e+02 1.790271215e+02 2.032887710e+02 1.08 1.099789271e+02 1.647327958e+02 1.873765384e+02 1.10 1.005154427e+02 1.515977764e+02 1.727489918e+02 1.12 9.185906568e+01 1.395116965e+02 1.592887575e+02 1.14 8.393280718e+01 1.283866561e+02 1.468960016e+02 1.16 7.666781377e+01 1.181452841e+02 1.354822015e+02 1.18 7.000478172e+01 1.087186911e+02 1.249695178e+02 1.20 6.389232621e+01 1.000440772e+02 1.152890889e+02 1.22 5.828373002e+01 9.206173367e+01 1.063740389e+02 1.24 5.313480608e+01 8.471517273e+01 9.815517227e+01 1.26 4.840380020e+01 7.795287211e+01 9.056527285e+01 1.28 4.405233631e+01 7.172669958e+01 8.354452913e+01 1.30 4.004620555e+01 6.598777826e+01 7.704144370e+01 1.32 3.635546198e+01 6.068602851e+01 7.101214959e+01 1.34 3.295403602e+01 5.577461497e+01 6.541996893e+01 1.36 2.981919951e+01 5.121420772e+01 6.023400588e+01 1.38 2.693099776e+01 4.697431761e+01 5.542649944e+01 1.40 2.427175246e+01 4.303249683e+01 5.097066604e+01 1.42 2.182576602e+01 3.937211889e+01 4.684074107e+01 1.44 1.957904205e+01 3.597930724e+01 4.301372784e+01 1.46 1.751831722e+01 3.284013944e+01 3.946980238e+01 1.48 1.562942363e+01 2.993910257e+01 3.618964430e+01 1.50 1.389661069e+01 2.725901936e+01 3.315163325e+01 1.52 1.230414615e+01 2.478200286e+01 3.033283630e+01 1.54 1.083872903e+01 2.249073434e+01 2.771272901e+01 1.56 9.490261282e+00 2.036946471e+01 2.527549592e+01 1.58 8.250582494e+00 1.840449671e+01 2.300943297e+01 1.60 7.111791587e+00 1.658420102e+01 2.090518429e+01 1.62 6.065557717e+00 1.489874944e+01 1.895428807e+01 1.64 5.103577173e+00 1.333967466e+01 1.714818340e+01 1.66 4.218466613e+00 1.189927376e+01 1.547753373e+01 1.68 3.404110400e+00 1.056993964e+01 1.393197006e+01 1.70 2.655061770e+00 9.343634942e+00 1.250034366e+01 1.72 1.965695221e+00 8.211865108e+00 1.117141337e+01 1.74 1.330191619e+00 7.166276523e+00 9.934688691e+00 1.76 7.434834769e-01 6.199476186e+00 8.781170940e+00 1.78 2.021595050e-01 5.305277455e+00 7.703751616e+00 1.80 -2.955528501e-01 4.478006601e+00 6.697215014e+00 1.82 -7.506000714e-01 3.711535772e+00 5.757895796e+00 1.84 -1.164104426e+00 2.999153960e+00 4.883142379e+00 1.86 -1.537795404e+00 2.334568781e+00 4.070769258e+00 1.88 -1.874022671e+00 1.713118990e+00 3.318601223e+00 1.90 -2.175659234e+00 1.132169677e+00 2.624184691e+00 1.92 -2.445834362e+00 5.905151419e-01 1.984631268e+00 1.94 -2.687625214e+00 8.743876724e-02 1.396580525e+00 1.96 -2.904105093e+00 -3.779549158e-01 8.562615005e-01 1.98 -3.098216675e+00 -8.069581306e-01 3.596700126e-01 2.00 -3.272638979e+00 -1.201248270e+00 -9.714545787e-02 2.02 -3.429691132e+00 -1.562741257e+00 -5.177636476e-01 2.04 -3.571272246e+00 -1.893347051e+00 -9.051864328e-01 2.06 -3.698845357e+00 -2.194878173e+00 -1.261896333e+00 2.08 -3.813457048e+00 -2.469014379e+00 -1.590188182e+00 2.10 -3.915794562e+00 -2.717222253e+00 -1.892304127e+00 2.12 -4.006264662e+00 -2.940733429e+00 -2.170472236e+00 2.14 -4.085092586e+00 -3.140723544e+00 -2.426757620e+00 2.16 -4.152416813e+00 -3.318349183e+00 -2.662809295e+00 2.18 -4.208370281e+00 -3.474782911e+00 -2.879681130e+00 2.20 -4.253137122e+00 -3.611235969e+00 -3.078080511e+00 2.22 -4.286982802e+00 -3.728999061e+00 -3.258621202e+00 2.24 -4.310262645e+00 -3.829467536e+00 -3.422000730e+00 2.26 -4.323418506e+00 -3.914151270e+00 -3.569065713e+00 2.28 -4.326974030e+00 -3.984668974e+00 -3.700778628e+00 2.30 -4.321535492e+00 -4.042717334e+00 -3.818129171e+00 2.32 -4.307799743e+00 -4.090021089e+00 -3.922045990e+00 2.34 -4.286567295e+00 -4.128269025e+00 -4.013338100e+00 2.36 -4.258747438e+00 -4.159043529e+00 -4.092675745e+00 2.38 -4.225358189e+00 -4.183754121e+00 -4.160605466e+00 2.40 -4.187493684e+00 -4.203580414e+00 -4.217587408e+00 2.42 -4.146270997e+00 -4.219436811e+00 -4.264041188e+00 2.44 -4.102782360e+00 -4.231958899e+00 -4.300388466e+00 2.46 -4.058041944e+00 -4.241514545e+00 -4.327088421e+00 2.48 -4.012926406e+00 -4.248236530e+00 -4.344657307e+00 2.50 -3.968134108e+00 -4.252072203e+00 -4.353685746e+00 2.52 -3.923992590e+00 -4.252843322e+00 -4.354848327e+00 2.54 -3.880274860e+00 -4.250309587e+00 -4.348906055e+00 2.56 -3.836672682e+00 -4.244224369e+00 -4.336707015e+00 2.58 -3.792867805e+00 -4.234380845e+00 -4.319174615e+00 2.60 -3.748535696e+00 -4.220648061e+00 -4.297283627e+00 2.62 -3.703359214e+00 -4.202992961e+00 -4.272022637e+00 2.64 -3.657047443e+00 -4.181481799e+00 -4.244346167e+00 2.66 -3.609355593e+00 -4.156276709e+00 -4.215124855e+00 2.68 -3.560102612e+00 -4.127628506e+00 -4.185096361e+00 2.70 -3.509183827e+00 -4.095790963e+00 -4.154822542e+00 2.72 -3.456576355e+00 -4.061006401e+00 -4.124678972e+00 2.74 -3.402338064e+00 -4.023587403e+00 -4.094867307e+00 2.76 -3.346595178e+00 -3.983887648e+00 -4.065436228e+00 2.78 -3.289527897e+00 -3.942120270e+00 -4.036318964e+00 2.80 -3.231349794e+00 -3.898389044e+00 -4.007370368e+00 2.82 -3.172287239e+00 -3.852841077e+00 -3.978323766e+00 2.84 -3.112561072e+00 -3.805648076e+00 -3.948627937e+00 2.86 -3.052372279e+00 -3.756992012e+00 -3.917769023e+00 2.88 -2.991893486e+00 -3.707046086e+00 -3.885354480e+00 2.90 -2.931265890e+00 -3.655973713e+00 -3.851100378e+00 2.92 -2.870600531e+00 -3.603924891e+00 -3.814814166e+00 2.94 -2.809986218e+00 -3.551038884e+00 -3.776375871e+00 2.96 -2.749491955e+00 -3.497444170e+00 -3.735720855e+00 2.98 -2.689177798e+00 -3.443261218e+00 -3.692826268e+00 3.00 -2.629099436e+00 -3.388601222e+00 -3.647701975e+00 3.02 -2.569312113e+00 -3.333563615e+00 -3.600385761e+00 3.04 -2.509872683e+00 -3.278232992e+00 -3.550941705e+00 3.06 -2.450839388e+00 -3.222676916e+00 -3.499460471e+00 3.08 -2.392271054e+00 -3.166945603e+00 -3.446060214e+00 3.10 -2.334225200e+00 -3.111074145e+00 -3.390887135e+00 3.12 -2.276756749e+00 -3.055086843e+00 -3.334114957e+00 3.14 -2.219915413e+00 -2.999002709e+00 -3.275941777e+00 3.16 -2.163744747e+00 -2.942841034e+00 -3.216590638e+00 3.18 -2.108280950e+00 -2.886625851e+00 -3.156296162e+00 3.20 -2.053551772e+00 -2.830388653e+00 -3.095303619e+00 3.22 -1.999575652e+00 -2.774169302e+00 -3.033858612e+00 3.24 -1.946360913e+00 -2.718015230e+00 -2.972200481e+00 3.26 -1.893905369e+00 -2.661979602e+00 -2.910552138e+00 3.28 -1.842195348e+00 -2.606118876e+00 -2.849115445e+00 3.30 -1.791205780e+00 -2.550490343e+00 -2.788066620e+00 3.32 -1.740900043e+00 -2.495149889e+00 -2.727553931e+00 3.34 -1.691230427e+00 -2.440149598e+00 -2.667697711e+00 3.36 -1.642139089e+00 -2.385539140e+00 -2.608592316e+00 3.38 -1.593559667e+00 -2.331360059e+00 -2.550309283e+00 3.40 -1.545419647e+00 -2.277648979e+00 -2.492901178e+00 3.42 -1.497643431e+00 -2.224435953e+00 -2.436405390e+00 3.44 -1.450156102e+00 -2.171744237e+00 -2.380847386e+00 3.46 -1.402887829e+00 -2.119590525e+00 -2.326243156e+00 3.48 -1.355778601e+00 -2.067984483e+00 -2.272600893e+00 3.50 -1.308783097e+00 -2.016929383e+00 -2.219922040e+00 3.52 -1.261875350e+00 -1.966422335e+00 -2.168201953e+00 3.54 -1.215052796e+00 -1.916454808e+00 -2.117430564e+00 3.56 -1.168339365e+00 -1.867013418e+00 -2.067593218e+00 3.58 -1.121787262e+00 -1.818080926e+00 -2.018671735e+00 3.60 -1.075477149e+00 -1.769637476e+00 -1.970645739e+00 3.62 -1.029516580e+00 -1.721662110e+00 -1.923494060e+00 3.64 -9.840366470e-01 -1.674134459e+00 -1.877196017e+00 3.66 -9.391870072e-01 -1.627036650e+00 -1.831732474e+00 3.68 -8.951295126e-01 -1.580355244e+00 -1.787086526e+00 3.70 -8.520309174e-01 -1.534083178e+00 -1.743243715e+00 3.72 -8.100551533e-01 -1.488221573e+00 -1.700191942e+00 3.74 -7.693557672e-01 -1.442781247e+00 -1.657921005e+00 3.76 -7.300690520e-01 -1.397783786e+00 -1.616421950e+00 3.78 -6.923083997e-01 -1.353262093e+00 -1.575686329e+00 3.80 -6.561602290e-01 -1.309260247e+00 -1.535705446e+00 3.82 -6.216817128e-01 -1.265832634e+00 -1.496469624e+00 3.84 -5.889003449e-01 -1.223042316e+00 -1.457967592e+00 3.86 -5.578152146e-01 -1.180958693e+00 -1.420185458e+00 3.88 -5.283997097e-01 -1.139654534e+00 -1.383108032e+00 3.90 -5.006052726e-01 -1.099202566e+00 -1.346715564e+00 3.92 -4.743657521e-01 -1.059671815e+00 -1.310985565e+00 3.94 -4.496019411e-01 -1.021123958e+00 -1.275891883e+00 3.96 -4.262258789e-01 -9.836099626e-01 -1.241404486e+00 3.98 -4.041446378e-01 -9.471672571e-01 -1.207489269e+00 4.00 -3.832633946e-01 -9.118176589e-01 -1.174108124e+00 4.02 -3.634877116e-01 -8.775662120e-01 -1.141218726e+00 4.04 -3.447250798e-01 -8.444010139e-01 -1.108774847e+00 4.06 -3.268858474e-01 -8.122940409e-01 -1.076726603e+00 4.08 -3.098837397e-01 -7.812028453e-01 -1.045020922e+00 4.10 -2.936361890e-01 -7.510729750e-01 -1.013602220e+00 4.12 -2.780646876e-01 -7.218408838e-01 -9.824133066e-01 4.14 -2.630953357e-01 -6.934370828e-01 -9.513965163e-01 4.16 -2.486596819e-01 -6.657892850e-01 -9.204950737e-01 4.18 -2.346958697e-01 -6.388253506e-01 -8.896546863e-01 4.20 -2.211500212e-01 -6.124758574e-01 -8.588253109e-01 4.22 -2.079777125e-01 -5.866762343e-01 -8.279630657e-01 4.24 -1.951451278e-01 -5.613684296e-01 -7.970322106e-01 4.26 -1.826302388e-01 -5.365021613e-01 -7.660071161e-01 4.28 -1.704240287e-01 -5.120358214e-01 -7.348741180e-01 4.30 -1.585293696e-01 -4.879371296e-01 -7.036331638e-01 4.32 -1.469600842e-01 -4.641836033e-01 -6.722991256e-01 4.34 -1.357392687e-01 -4.407628928e-01 -6.409026821e-01 4.36 -1.248969671e-01 -4.176729882e-01 -6.094906783e-01 4.38 -1.144673190e-01 -3.949222475e-01 -5.781258620e-01 4.40 -1.044855145e-01 -3.725292077e-01 -5.468859902e-01 4.42 -9.498491091e-02 -3.505220736e-01 -5.158622417e-01 4.44 -8.599356442e-02 -3.289378429e-01 -4.851569976e-01 4.46 -7.753617974e-02 -3.078210166e-01 -4.548810360e-01 4.48 -6.962607253e-02 -2.872218998e-01 -4.251502538e-01 4.50 -6.226481588e-02 -2.671945509e-01 -3.960820700e-01 4.52 -5.545024739e-02 -2.477944672e-01 -3.677916783e-01 4.54 -4.917712774e-02 -2.290761483e-01 -3.403883564e-01 4.56 -4.343240365e-02 -2.110906889e-01 -3.139720308e-01 4.58 -3.819690702e-02 -1.938835816e-01 -2.886302976e-01 4.60 -3.344707141e-02 -1.774928232e-01 -2.644360673e-01 4.62 -2.915649745e-02 -1.619475067e-01 -2.414459586e-01 4.64 -2.529726199e-02 -1.472669963e-01 -2.196995225e-01 4.66 -2.184092089e-02 -1.334606522e-01 -1.992193028e-01 4.68 -1.875920756e-02 -1.205276256e-01 -1.800116822e-01 4.70 -1.602446506e-02 -1.084556550e-01 -1.620684106e-01 4.72 -1.360987093e-02 -9.722922295e-02 -1.453686494e-01 4.74 -1.148952122e-02 -8.682765413e-02 -1.298811434e-01 4.76 -9.638436309e-03 -7.722313376e-02 -1.155669353e-01 4.78 -8.032539540e-03 -6.838454399e-02 -1.023821970e-01 4.80 -6.648644474e-03 -6.027847068e-02 -9.027970267e-02 4.82 -5.464470702e-03 -5.287051060e-02 -7.921065089e-02 4.84 -4.458694108e-03 -4.612615050e-02 -6.912597178e-02 4.86 -3.610997431e-03 -4.000897838e-02 -5.997709232e-02 4.88 -2.902272313e-03 -3.448415925e-02 -5.170990473e-02 4.90 -2.314630264e-03 -2.952197566e-02 -4.427761141e-02 4.92 -1.831451857e-03 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