# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 3.044448584e+02 nan nan 0.92 2.771101419e+02 nan nan 0.94 2.549425544e+02 nan nan 0.96 2.394374520e+02 nan nan 0.98 2.285881476e+02 nan nan 1.00 2.191864159e+02 2.871967036e+02 3.101914694e+02 1.02 2.107995797e+02 2.629796139e+02 2.874022457e+02 1.04 2.034605159e+02 2.403654670e+02 2.668665895e+02 1.06 1.964933078e+02 2.199725480e+02 2.485390139e+02 1.08 1.883779695e+02 2.030314129e+02 2.321694671e+02 1.10 1.785782870e+02 1.906798511e+02 2.189860676e+02 1.12 1.677001104e+02 1.822947116e+02 2.086208572e+02 1.14 1.560763433e+02 1.782326005e+02 1.998147021e+02 1.16 1.443248734e+02 1.779690439e+02 1.919469779e+02 1.18 1.326991661e+02 1.781518383e+02 1.849373105e+02 1.20 1.211871835e+02 1.734403854e+02 1.791700864e+02 1.22 1.098519387e+02 1.654491628e+02 1.731450380e+02 1.24 9.889466606e+01 1.557077510e+02 1.664638002e+02 1.26 8.854061982e+01 1.451673472e+02 1.598882827e+02 1.28 7.900405479e+01 1.343859121e+02 1.522634231e+02 1.30 7.040031155e+01 1.237537073e+02 1.429690792e+02 1.32 6.276081928e+01 1.134687271e+02 1.325559038e+02 1.34 5.600177144e+01 1.034718999e+02 1.218248750e+02 1.36 5.000891702e+01 9.378084390e+01 1.112801510e+02 1.38 4.463711713e+01 8.458932571e+01 1.012275037e+02 1.40 3.977409068e+01 7.612459947e+01 9.183838148e+01 1.42 3.536322878e+01 6.845579784e+01 8.320546701e+01 1.44 3.138230855e+01 6.154893508e+01 7.537980588e+01 1.46 2.778510300e+01 5.534440176e+01 6.836934793e+01 1.48 2.452600125e+01 4.978020480e+01 6.211575638e+01 1.50 2.157680906e+01 4.479478635e+01 5.651780226e+01 1.52 1.892150635e+01 4.032828012e+01 5.143252864e+01 1.54 1.654337218e+01 3.632166510e+01 4.671495991e+01 1.56 1.442508210e+01 3.270960890e+01 4.230209959e+01 1.58 1.254698330e+01 2.942806400e+01 3.817466755e+01 1.60 1.088613074e+01 2.643234380e+01 3.433036059e+01 1.62 9.419406856e+00 2.370297084e+01 3.075652591e+01 1.64 8.127578750e+00 2.122801178e+01 2.742408903e+01 1.66 6.994925550e+00 1.899197546e+01 2.432747706e+01 1.68 6.002084480e+00 1.697568681e+01 2.148456692e+01 1.70 5.120696555e+00 1.515747276e+01 1.890962581e+01 1.72 4.316892317e+00 1.351509775e+01 1.661314924e+01 1.74 3.556691634e+00 1.202797239e+01 1.458618321e+01 1.76 2.804839633e+00 1.067549025e+01 1.279450694e+01 1.78 2.043972974e+00 9.434513596e+00 1.120082940e+01 1.80 1.295261250e+00 8.285205571e+00 9.778482442e+00 1.82 5.845593921e-01 7.213776699e+00 8.509162319e+00 1.84 -6.651820343e-02 6.205271219e+00 7.378813917e+00 1.86 -6.437655580e-01 5.228567057e+00 6.372865979e+00 1.88 -1.149951248e+00 4.260046733e+00 5.476489650e+00 1.90 -1.593975563e+00 3.318326706e+00 4.673755305e+00 1.92 -1.989682058e+00 2.439318910e+00 3.947982762e+00 1.94 -2.342864489e+00 1.649123897e+00 3.284367406e+00 1.96 -2.644825139e+00 9.629172012e-01 2.672460132e+00 1.98 -2.888920657e+00 3.751366006e-01 2.105461230e+00 2.00 -3.076296329e+00 -1.348297456e-01 1.579054900e+00 2.02 -3.216220334e+00 -5.874717652e-01 1.089389480e+00 2.04 -3.327337380e+00 -9.974422953e-01 6.313582887e-01 2.06 -3.429120522e+00 -1.372255817e+00 2.005776342e-01 2.08 -3.529631839e+00 -1.716812597e+00 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-4.033079985e+00 -4.028094911e+00 2.46 -3.767211361e+00 -4.034484548e+00 -4.052174400e+00 2.48 -3.735729418e+00 -4.030546845e+00 -4.068987536e+00 2.50 -3.701110998e+00 -4.021819939e+00 -4.079280281e+00 2.52 -3.663215522e+00 -4.008754140e+00 -4.083459539e+00 2.54 -3.621881391e+00 -3.991598110e+00 -4.081471590e+00 2.56 -3.577115917e+00 -3.970545593e+00 -4.073078066e+00 2.58 -3.529132622e+00 -3.945792006e+00 -4.058089454e+00 2.60 -3.478209341e+00 -3.917544588e+00 -4.036379558e+00 2.62 -3.424729670e+00 -3.886029565e+00 -4.008090406e+00 2.64 -3.369118139e+00 -3.851499971e+00 -3.973803399e+00 2.66 -3.311823431e+00 -3.814237275e+00 -3.934881134e+00 2.68 -3.253320266e+00 -3.774548969e+00 -3.893466394e+00 2.70 -3.194112193e+00 -3.732766903e+00 -3.852151032e+00 2.72 -3.134724698e+00 -3.689200650e+00 -3.812968085e+00 2.74 -3.075659462e+00 -3.644153912e+00 -3.776662863e+00 2.76 -3.017319162e+00 -3.597958100e+00 -3.742704343e+00 2.78 -2.960073393e+00 -3.550969240e+00 -3.709947046e+00 2.80 -2.904138923e+00 -3.503565222e+00 -3.677398137e+00 2.82 -2.849355686e+00 -3.456089237e+00 -3.644501623e+00 2.84 -2.795398232e+00 -3.408681154e+00 -3.610873272e+00 2.86 -2.741892224e+00 -3.361448000e+00 -3.576343398e+00 2.88 -2.688430687e+00 -3.314513971e+00 -3.540780707e+00 2.90 -2.634561851e+00 -3.268006827e+00 -3.504072600e+00 2.92 -2.579775890e+00 -3.221980968e+00 -3.466124724e+00 2.94 -2.523493189e+00 -3.176437410e+00 -3.426859564e+00 2.96 -2.465060900e+00 -3.131334453e+00 -3.386214948e+00 2.98 -2.403769661e+00 -3.086483246e+00 -3.344142617e+00 3.00 -2.338929980e+00 -3.041627785e+00 -3.300606657e+00 3.02 -2.270018329e+00 -2.996510543e+00 -3.255581990e+00 3.04 -2.196814547e+00 -2.950868698e+00 -3.209053320e+00 3.06 -2.119791791e+00 -2.904424819e+00 -3.161009780e+00 3.08 -2.040421540e+00 -2.856882627e+00 -3.111445138e+00 3.10 -1.961304784e+00 -2.807925681e+00 -3.060367471e+00 3.12 -1.885785054e+00 -2.757233072e+00 -3.007835722e+00 3.14 -1.816913048e+00 -2.704538221e+00 -2.954049912e+00 3.16 -1.756235284e+00 -2.649571933e+00 -2.899244224e+00 3.18 -1.703328818e+00 -2.592087616e+00 -2.843640100e+00 3.20 -1.656343549e+00 -2.531959331e+00 -2.787446198e+00 3.22 -1.612993098e+00 -2.469198596e+00 -2.730869767e+00 3.24 -1.571328969e+00 -2.404118735e+00 -2.674125301e+00 3.26 -1.530066421e+00 -2.337449761e+00 -2.617436255e+00 3.28 -1.488594808e+00 -2.270379060e+00 -2.561029623e+00 3.30 -1.446679189e+00 -2.204462242e+00 -2.505132562e+00 3.32 -1.404099960e+00 -2.141292370e+00 -2.449971406e+00 3.34 -1.360646140e+00 -2.082028861e+00 -2.395770209e+00 3.36 -1.316197034e+00 -2.027070029e+00 -2.342732642e+00 3.38 -1.270785621e+00 -1.976087617e+00 -2.291029595e+00 3.40 -1.224681315e+00 -1.928335364e+00 -2.240795438e+00 3.42 -1.178434011e+00 -1.882977270e+00 -2.192072193e+00 3.44 -1.132649359e+00 -1.839238535e+00 -2.144686627e+00 3.46 -1.090016663e+00 -1.796571180e+00 -2.098399976e+00 3.48 -1.041871212e+00 -1.754670690e+00 -2.052954092e+00 3.50 -9.980630103e-01 -1.713351244e+00 -2.008066083e+00 3.52 -9.637511705e-01 -1.672411347e+00 -1.963421750e+00 3.54 -9.346936307e-01 -1.631609097e+00 -1.918667496e+00 3.56 -9.077599824e-01 -1.590649434e+00 -1.873400786e+00 3.58 -8.813483029e-01 -1.549188201e+00 -1.827159159e+00 3.60 -8.548730124e-01 -1.506824267e+00 -1.779408656e+00 3.62 -8.281217645e-01 -1.463091183e+00 -1.729533480e+00 3.64 -8.008729293e-01 -1.417452677e+00 -1.676830619e+00 3.66 -7.728560166e-01 -1.369307602e+00 -1.620518698e+00 3.68 -7.437741249e-01 -1.318013331e+00 -1.559790711e+00 3.70 -7.133494453e-01 -1.262941459e+00 -1.493877919e+00 3.72 -6.813940152e-01 -1.203597007e+00 -1.422192420e+00 3.74 -6.479144838e-01 -1.139836232e+00 -1.344619995e+00 3.76 -6.131959123e-01 -1.072051389e+00 -1.261752910e+00 3.78 -5.779245913e-01 -1.001370643e+00 -1.175143894e+00 3.80 -5.431753895e-01 -9.297774429e-01 -1.087455234e+00 3.82 -5.103195466e-01 -8.599925807e-01 -1.002270156e+00 3.84 -4.807114629e-01 -7.951452158e-01 -9.234515706e-01 3.86 -4.552968046e-01 -7.383963263e-01 -8.547826981e-01 3.88 -4.338031640e-01 -6.837552875e-01 -7.955915404e-01 3.90 -4.166884270e-01 -6.399633491e-01 -7.415863015e-01 3.92 -4.033632180e-01 -6.086465303e-01 -7.025965092e-01 3.94 -3.927561840e-01 -5.863034783e-01 -6.754234828e-01 3.96 -3.838761940e-01 -5.691308704e-01 -6.548637382e-01 3.98 -3.761731764e-01 -5.544583121e-01 -6.373833729e-01 4.00 -3.692514239e-01 -5.408400012e-01 -6.210936201e-01 4.02 -3.626737823e-01 -5.278830384e-01 -6.053951854e-01 4.04 -3.561914560e-01 -5.154730757e-01 -5.902537797e-01 4.06 -3.496268172e-01 -5.035074669e-01 -5.756709779e-01 4.08 -3.428541740e-01 -4.919118792e-01 -5.616503587e-01 4.10 -3.357892737e-01 -4.806207525e-01 -5.481762480e-01 4.12 -3.283806161e-01 -4.695839637e-01 -5.352303866e-01 4.14 -3.206022852e-01 -4.587527374e-01 -5.227763094e-01 4.16 -3.124480544e-01 -4.480897337e-01 -5.107790283e-01 4.18 -3.039265541e-01 -4.375788979e-01 -4.992235568e-01 4.20 -2.950573292e-01 -4.272098744e-01 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-2.646919126e-01 -3.433411309e-01 4.58 -1.204819564e-01 -2.561302432e-01 -3.370577695e-01 4.60 -1.128995595e-01 -2.472110006e-01 -3.305046715e-01 4.62 -1.053697465e-01 -2.379765528e-01 -3.236596143e-01 4.64 -9.783434040e-02 -2.285505720e-01 -3.165139411e-01 4.66 -9.022702743e-02 -2.191408892e-01 -3.090696079e-01 4.68 -8.247579321e-02 -2.100071080e-01 -3.013367178e-01 4.70 -7.450902289e-02 -2.013895197e-01 -2.933314699e-01 4.72 -6.626779786e-02 -1.934289910e-01 -2.850744569e-01 4.74 -5.772723769e-02 -1.861259306e-01 -2.765892580e-01 4.76 -4.892819314e-02 -1.793350608e-01 -2.678615824e-01 4.78 -4.001488431e-02 -1.728873808e-01 -2.589286455e-01 4.80 -3.126274091e-02 -1.666535400e-01 -2.498805669e-01 4.82 -2.306847912e-02 -1.605359775e-01 -2.407918160e-01 4.84 -1.587716015e-02 -1.544823353e-01 -2.317233699e-01 4.86 -1.005492532e-02 -1.484830498e-01 -2.227245748e-01 4.88 -5.766469421e-03 -1.425564900e-01 -2.138347349e-01 4.90 -2.930235160e-03 -1.367229769e-01 -2.050844653e-01 4.92 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