# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-W # implementation = 2013--Bonny-G--Fe-W--LAMMPS--ipr1 # composition = Fe3W # 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 1.819316507e+03 nan nan 0.88 1.664174059e+03 nan nan 0.90 1.522644232e+03 nan nan 0.92 1.393412764e+03 nan nan 0.94 1.275442863e+03 nan nan 0.96 1.167817340e+03 1.655303909e+03 1.835273280e+03 0.98 1.069662661e+03 1.528807729e+03 1.693125716e+03 1.00 9.801205393e+02 1.413274458e+03 1.563807763e+03 1.02 8.982317185e+02 1.307008151e+03 1.445701446e+03 1.04 8.231493139e+02 1.208629529e+03 1.337400926e+03 1.06 7.542176001e+02 1.117117731e+03 1.237895375e+03 1.08 6.908217977e+02 1.031779173e+03 1.146338806e+03 1.10 6.323279054e+02 9.522259119e+02 1.061983839e+03 1.12 5.782360483e+02 8.781060919e+02 9.841137778e+02 1.14 5.281677859e+02 8.091220838e+02 9.120012209e+02 1.16 4.818531960e+02 7.449993737e+02 8.449149017e+02 1.18 4.390263497e+02 6.854160916e+02 7.821851253e+02 1.20 3.994518107e+02 6.300913673e+02 7.235077153e+02 1.22 3.628951466e+02 5.787705412e+02 6.686367326e+02 1.24 3.291563422e+02 5.311977003e+02 6.173373664e+02 1.26 2.980586278e+02 4.870971491e+02 5.693980773e+02 1.28 2.694391280e+02 4.462438690e+02 5.246361243e+02 1.30 2.431375861e+02 4.084239349e+02 4.828742251e+02 1.32 2.189994939e+02 3.734425866e+02 4.439339769e+02 1.34 1.968831394e+02 3.411082098e+02 4.076495435e+02 1.36 1.766607416e+02 3.112352211e+02 3.738667423e+02 1.38 1.582032078e+02 2.836441504e+02 3.424525924e+02 1.40 1.413808688e+02 2.581683842e+02 3.132815635e+02 1.42 1.260758605e+02 2.346534492e+02 2.862349726e+02 1.44 1.121816319e+02 2.129570266e+02 2.611689959e+02 1.46 9.959959237e+01 1.929633839e+02 2.379559068e+02 1.48 8.823666068e+01 1.745732131e+02 2.164774879e+02 1.50 7.800338690e+01 1.576897731e+02 1.966257926e+02 1.52 6.881518311e+01 1.422198513e+02 1.783026479e+02 1.54 6.059194042e+01 1.280752246e+02 1.614150873e+02 1.56 5.326602754e+01 1.151712527e+02 1.458744500e+02 1.58 4.677562180e+01 1.034301266e+02 1.315963586e+02 1.60 4.104395968e+01 9.277259991e+01 1.184959272e+02 1.62 3.600410256e+01 8.312112755e+01 1.065022011e+02 1.64 3.158817982e+01 7.440240026e+01 9.554285229e+01 1.66 2.770735527e+01 6.654348059e+01 8.554373800e+01 1.68 2.429644836e+01 5.946939584e+01 7.644712181e+01 1.70 2.129692431e+01 5.310513647e+01 6.819657446e+01 1.72 1.865207371e+01 4.737309747e+01 6.073623838e+01 1.74 1.630796934e+01 4.219009178e+01 5.401221098e+01 1.76 1.421210706e+01 3.748642404e+01 4.797293243e+01 1.78 1.231216985e+01 3.322369885e+01 4.256809186e+01 1.80 1.056064392e+01 2.937299299e+01 3.773935332e+01 1.82 8.936033566e+00 2.590525866e+01 3.344079789e+01 1.84 7.435621031e+00 2.279141667e+01 2.962855634e+01 1.86 6.057050821e+00 2.000432675e+01 2.626081197e+01 1.88 4.795361422e+00 1.751703064e+01 2.329346387e+01 1.90 3.638428003e+00 1.530233894e+01 2.068210878e+01 1.92 2.577873120e+00 1.333331273e+01 1.838149016e+01 1.94 1.608345829e+00 1.158201683e+01 1.634675055e+01 1.96 7.247234382e-01 1.001880907e+01 1.453427389e+01 1.98 -7.745517449e-02 8.613295943e+00 1.290097949e+01 2.00 -8.024637502e-01 7.333931080e+00 1.140410839e+01 2.02 -1.458282592e+00 6.138564287e+00 9.996782271e+00 2.04 -2.051714797e+00 5.010142924e+00 8.659382207e+00 2.06 -2.585940700e+00 3.947676989e+00 7.390885534e+00 2.08 -3.064897799e+00 2.950783978e+00 6.190572863e+00 2.10 -3.492747761e+00 2.019230844e+00 5.058731437e+00 2.12 -3.873601539e+00 1.153115237e+00 3.995985473e+00 2.14 -4.211253441e+00 3.525218771e-01 3.003066588e+00 2.16 -4.508140355e+00 -3.829562342e-01 2.079908846e+00 2.18 -4.765675884e+00 -1.053859145e+00 1.225373796e+00 2.20 -4.985229185e+00 -1.661044459e+00 4.382298937e-01 2.22 -5.168310299e+00 -2.205753040e+00 -2.827739128e-01 2.24 -5.317283375e+00 -2.691300432e+00 -9.410729443e-01 2.26 -5.435079285e+00 -3.122401733e+00 -1.540773304e+00 2.28 -5.524363427e+00 -3.503616993e+00 -2.085494929e+00 2.30 -5.587659323e+00 -3.839735025e+00 -2.578771599e+00 2.32 -5.627287414e+00 -4.135680425e+00 -3.026346253e+00 2.34 -5.645211938e+00 -4.395399379e+00 -3.432550900e+00 2.36 -5.643343522e+00 -4.622555479e+00 -3.799517427e+00 2.38 -5.624034334e+00 -4.820940651e+00 -4.128922095e+00 2.40 -5.590044277e+00 -4.993955894e+00 -4.422331089e+00 2.42 -5.544141078e+00 -5.143848671e+00 -4.681082237e+00 2.44 -5.489039906e+00 -5.271919364e+00 -4.906110095e+00 2.46 -5.427424774e+00 -5.379023424e+00 -5.098120048e+00 2.48 -5.361432182e+00 -5.466015742e+00 -5.258610490e+00 2.50 -5.291866565e+00 -5.533812003e+00 -5.389558311e+00 2.52 -5.219383203e+00 -5.583463421e+00 -5.493061426e+00 2.54 -5.144790815e+00 -5.616374421e+00 -5.571670482e+00 2.56 -5.068510330e+00 -5.634027693e+00 -5.628049900e+00 2.58 -4.990764232e+00 -5.637904632e+00 -5.664849258e+00 2.60 -4.912018939e+00 -5.629401518e+00 -5.684713521e+00 2.62 -4.832674544e+00 -5.609807773e+00 -5.690146532e+00 2.64 -4.752988952e+00 -5.580381749e+00 -5.683167670e+00 2.66 -4.673185078e+00 -5.542375424e+00 -5.665856033e+00 2.68 -4.593489949e+00 -5.497048638e+00 -5.640212521e+00 2.70 -4.514132204e+00 -5.445625147e+00 -5.607779549e+00 2.72 -4.435119204e+00 -5.388577259e+00 -5.570025046e+00 2.74 -4.356082451e+00 -5.327062838e+00 -5.528613405e+00 2.76 -4.276621333e+00 -5.262516223e+00 -5.485159554e+00 2.78 -4.196350068e+00 -5.195599504e+00 -5.440122288e+00 2.80 -4.114972525e+00 -5.126584863e+00 -5.393363712e+00 2.82 -4.032367447e+00 -5.055733971e+00 -5.344721299e+00 2.84 -3.948515947e+00 -4.983254597e+00 -5.293950914e+00 2.86 -3.863403438e+00 -4.909341640e+00 -5.240788611e+00 2.88 -3.777023584e+00 -4.834125135e+00 -5.184971694e+00 2.90 -3.689370911e+00 -4.757553307e+00 -5.126304590e+00 2.92 -3.600440333e+00 -4.679569111e+00 -5.064725055e+00 2.94 -3.510227210e+00 -4.600121793e+00 -5.000187207e+00 2.96 -3.418727264e+00 -4.519161419e+00 -4.932645697e+00 2.98 -3.325936477e+00 -4.436638852e+00 -4.862054375e+00 3.00 -3.231850988e+00 -4.352505727e+00 -4.788339682e+00 3.02 -3.136480080e+00 -4.266749378e+00 -4.711455441e+00 3.04 -3.039924301e+00 -4.179488418e+00 -4.631567612e+00 3.06 -2.942479039e+00 -4.090823713e+00 -4.548898415e+00 3.08 -2.844492420e+00 -4.000837655e+00 -4.463675913e+00 3.10 -2.746312012e+00 -3.909613230e+00 -4.376139504e+00 3.12 -2.648284628e+00 -3.817234051e+00 -4.286472698e+00 3.14 -2.550736687e+00 -3.723816412e+00 -4.194449773e+00 3.16 -2.453895278e+00 -3.629565897e+00 -4.100340608e+00 3.18 -2.357955103e+00 -3.534703740e+00 -4.004546246e+00 3.20 -2.263109090e+00 -3.439451562e+00 -3.907468424e+00 3.22 -2.169548021e+00 -3.344040395e+00 -3.809509368e+00 3.24 -2.077459983e+00 -3.248772558e+00 -3.711071072e+00 3.26 -1.987030097e+00 -3.153984137e+00 -3.612555860e+00 3.28 -1.898440099e+00 -3.060015236e+00 -3.514366585e+00 3.30 -1.811867803e+00 -2.967207898e+00 -3.416906638e+00 3.32 -1.727470636e+00 -2.875861492e+00 -3.320516526e+00 3.34 -1.645337384e+00 -2.786105683e+00 -3.225284971e+00 3.36 -1.565534902e+00 -2.698020728e+00 -3.131246901e+00 3.38 -1.488123018e+00 -2.611630405e+00 -3.038441526e+00 3.40 -1.413153417e+00 -2.526928586e+00 -2.946908621e+00 3.42 -1.340668072e+00 -2.443907361e+00 -2.856688511e+00 3.44 -1.270698322e+00 -2.362556947e+00 -2.767822087e+00 3.46 -1.203277097e+00 -2.282865310e+00 -2.680350807e+00 3.48 -1.138394321e+00 -2.204817736e+00 -2.594316711e+00 3.50 -1.075944300e+00 -2.128394861e+00 -2.509760215e+00 3.52 -1.015816081e+00 -2.053539640e+00 -2.426671433e+00 3.54 -9.578943128e-01 -1.980156702e+00 -2.344990190e+00 3.56 -9.016558564e-01 -1.908144069e+00 -2.264654733e+00 3.58 -8.503713254e-01 -1.837393771e+00 -2.185603964e+00 3.60 -7.987590755e-01 -1.767790867e+00 -2.107777458e+00 3.62 -7.398238494e-01 -1.699212284e+00 -2.031115488e+00 3.64 -6.810105939e-01 -1.631525494e+00 -1.955559055e+00 3.66 -6.293073509e-01 -1.564603796e+00 -1.881049907e+00 3.68 -5.852950693e-01 -1.498366995e+00 -1.807530581e+00 3.70 -5.473644272e-01 -1.432813244e+00 -1.734944430e+00 3.72 -5.135903738e-01 -1.368016212e+00 -1.663260534e+00 3.74 -4.822603815e-01 -1.304135634e+00 -1.592548306e+00 3.76 -4.518465194e-01 -1.241372049e+00 -1.522903072e+00 3.78 -4.212522325e-01 -1.179956529e+00 -1.454422322e+00 3.80 -3.902961474e-01 -1.120156866e+00 -1.387205518e+00 3.82 -3.590722903e-01 -1.062175500e+00 -1.321353235e+00 3.84 -3.277103995e-01 -1.005522326e+00 -1.256967245e+00 3.86 -2.966223118e-01 -9.501716225e-01 -1.194150845e+00 3.88 -2.703340273e-01 -8.962218662e-01 -1.132995090e+00 3.90 -2.410551505e-01 -8.437228858e-01 -1.073516922e+00 3.92 -2.072634589e-01 -7.926878677e-01 -1.015705379e+00 3.94 -1.787573454e-01 -7.427110621e-01 -9.595523295e-01 3.96 -1.546612810e-01 -6.953398440e-01 -9.050523190e-01 3.98 -1.326189107e-01 -6.529330741e-01 -8.517589222e-01 4.00 -1.129649619e-01 -6.073796055e-01 -8.026048809e-01 4.02 -9.574096297e-02 -5.550867585e-01 -7.544710531e-01 4.04 -8.083130466e-02 -5.010265122e-01 -7.006098296e-01 4.06 -6.804973206e-02 -4.519185704e-01 -6.441692655e-01 4.08 -5.719014262e-02 -4.098666094e-01 -5.922499337e-01 4.10 -4.805281555e-02 -3.746144740e-01 -5.469645175e-01 4.12 -4.045475416e-02 -3.450349723e-01 -5.077977727e-01 4.14 -3.421741594e-02 -3.198277991e-01 -4.734366701e-01 4.16 -2.911398358e-02 -2.977698774e-01 -4.425009526e-01 4.18 -2.490833434e-02 -2.777459962e-01 -4.137200602e-01 4.20 -2.136876289e-02 -2.587005759e-01 -3.858914535e-01 4.22 -1.829785337e-02 -2.397356880e-01 -3.579722260e-01 4.24 -1.562995622e-02 -2.203068158e-01 -3.292243580e-01 4.26 -1.333232373e-02 -2.017109679e-01 -3.016184612e-01 4.28 -1.137220798e-02 -1.845019746e-01 -2.760103802e-01 4.30 -9.716861035e-03 -1.614346539e-01 -2.415574413e-01 4.32 -8.333534969e-03 -1.319779122e-01 -1.974879177e-01 4.34 -7.189558765e-03 -1.042745028e-01 -1.560315700e-01 4.36 -6.253292078e-03 -8.285038300e-02 -1.239795497e-01 4.38 -5.493830695e-03 -6.849058064e-02 -1.025105679e-01 4.40 -4.880286304e-03 -6.068899919e-02 -9.086664834e-02 4.42 -4.381770594e-03 -5.609486521e-02 -8.402279983e-02 4.44 -3.967395252e-03 -5.156669677e-02 -7.726796828e-02 4.46 -3.606386833e-03 -4.712910565e-02 -7.064024022e-02 4.48 -3.277817866e-03 -4.280717297e-02 -6.417840616e-02 4.50 -2.978018074e-03 -3.862597984e-02 -5.792125661e-02 4.52 -2.705062246e-03 -3.461060739e-02 -5.190758210e-02 4.54 -2.457025172e-03 -3.078613671e-02 -4.617617313e-02 4.56 -2.231981640e-03 -2.717764894e-02 -4.076582023e-02 4.58 -2.028006440e-03 -2.381022519e-02 -3.571531391e-02 4.60 -1.843174361e-03 -2.070896312e-02 -3.106344469e-02 4.62 -1.675560192e-03 -1.789751204e-02 -2.684626807e-02 4.64 -1.523238723e-03 -1.537513935e-02 -2.306270903e-02 4.66 -1.384284741e-03 -1.312328878e-02 -1.968493317e-02 4.68 -1.256773038e-03 -1.112301024e-02 -1.668451536e-02 4.70 -1.138778401e-03 -9.355353618e-03 -1.403303043e-02 4.72 -1.028654312e-03 -7.802111999e-03 -1.170316800e-02 4.74 -9.258690173e-04 -6.448051167e-03 -9.672076750e-03 4.76 -8.301694546e-04 -5.278680084e-03 -7.918020125e-03 4.78 -7.413025623e-04 -4.279507713e-03 -6.419261569e-03 4.80 -6.590152786e-04 -3.436043018e-03 -5.154064527e-03 4.82 -5.830545415e-04 -2.733794961e-03 -4.100692442e-03 4.84 -5.131672892e-04 -2.158272507e-03 -3.237408760e-03 4.86 -4.491004599e-04 -1.694984617e-03 -2.542476925e-03 4.88 -3.906009917e-04 -1.329440254e-03 -1.994160382e-03 4.90 -3.374158226e-04 -1.047148383e-03 -1.570722575e-03 4.92 -2.892918909e-04 -8.336179662e-04 -1.250426949e-03 4.94 -2.459761347e-04 -6.743579662e-04 -1.011536949e-03 4.96 -2.072154921e-04 -5.548773464e-04 -8.323160196e-04 4.98 -1.727569012e-04 -4.606850658e-04 -6.910275987e-04 5.00 -1.423473002e-04 -3.795928005e-04 -5.693892007e-04 5.02 -1.157336272e-04 -3.086230058e-04 -4.629345087e-04 5.04 -9.266282029e-05 -2.471008541e-04 -3.706512812e-04 5.06 -7.288181769e-05 -1.943515138e-04 -2.915272708e-04 5.08 -5.613755749e-05 -1.497001533e-04 -2.245502300e-04 5.10 -4.217697783e-05 -1.124719409e-04 -1.687079113e-04 5.12 -3.074701684e-05 -8.199204490e-05 -1.229880673e-04 5.14 -2.159461265e-05 -5.758563373e-05 -8.637845059e-05 5.16 -1.446670340e-05 -3.857787572e-05 -5.786681358e-05 5.18 -9.110227211e-06 -2.429393923e-05 -3.644090884e-05 5.20 -5.272122229e-06 -1.405899261e-05 -2.108848891e-05 5.22 -2.699326581e-06 -7.198204216e-06 -1.079730632e-05 5.24 -1.138778401e-06 -3.036742404e-06 -4.555113606e-06 5.26 -3.374158227e-07 -8.997755272e-07 -1.349663291e-06 5.28 -4.217697785e-08 -1.124719409e-07 -1.687079114e-07 5.30 -3.138963046e-12 -8.913608729e-12 -1.625982858e-11 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 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