# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr3Ni # 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 1.480993405e+03 nan nan 0.92 1.356778572e+03 nan nan 0.94 1.244012650e+03 nan nan 0.96 1.141515270e+03 nan nan 0.98 1.048202758e+03 nan nan 1.00 9.630574835e+02 1.376380960e+03 1.540719320e+03 1.02 8.851327497e+02 1.271813531e+03 1.424791961e+03 1.04 8.136343108e+02 1.175784065e+03 1.318459722e+03 1.06 7.478568448e+02 1.087310285e+03 1.220852953e+03 1.08 6.871352948e+02 1.005608546e+03 1.131117439e+03 1.10 6.309697280e+02 9.301339747e+02 1.048474374e+03 1.12 5.789682025e+02 8.603764485e+02 9.721896211e+02 1.14 5.307996371e+02 7.958315653e+02 9.015692429e+02 1.16 4.861644457e+02 7.360550982e+02 8.359926091e+02 1.18 4.448108622e+02 6.806394101e+02 7.749556433e+02 1.20 4.065112270e+02 6.291905787e+02 7.181453472e+02 1.22 3.710306848e+02 5.813385922e+02 6.652535734e+02 1.24 3.381845736e+02 5.367514535e+02 6.159908099e+02 1.26 3.078110928e+02 4.951744112e+02 5.701246530e+02 1.28 2.797319202e+02 4.563925769e+02 5.274201583e+02 1.30 2.537838608e+02 4.202051824e+02 4.876339333e+02 1.32 2.298388345e+02 3.864523516e+02 4.505501625e+02 1.34 2.077722444e+02 3.549990061e+02 4.159811190e+02 1.36 1.874570551e+02 3.257015902e+02 3.837499695e+02 1.38 1.687807389e+02 2.984293844e+02 3.536833408e+02 1.40 1.516456729e+02 2.730646310e+02 3.256228796e+02 1.42 1.359541354e+02 2.495083050e+02 2.994285973e+02 1.44 1.216009521e+02 2.276691652e+02 2.749701198e+02 1.46 1.084884778e+02 2.074412971e+02 2.521400731e+02 1.48 9.652564143e+01 1.887167634e+02 2.308401624e+02 1.50 8.562549169e+01 1.714058922e+02 2.109866391e+02 1.52 7.569788639e+01 1.554224996e+02 1.925088885e+02 1.54 6.664792138e+01 1.406723031e+02 1.753272398e+02 1.56 5.838828153e+01 1.270636903e+02 1.593574280e+02 1.58 5.083987733e+01 1.145220747e+02 1.445281322e+02 1.60 4.392893789e+01 1.029802223e+02 1.307725806e+02 1.62 3.758882523e+01 9.236411990e+01 1.180269799e+02 1.64 3.175496692e+01 8.259583540e+01 1.062344829e+02 1.66 2.637159953e+01 7.360356035e+01 9.533732990e+01 1.68 2.140227146e+01 6.532138004e+01 8.527194671e+01 1.70 1.682684460e+01 5.768596590e+01 7.598112794e+01 1.72 1.292825510e+01 5.063682801e+01 6.741624645e+01 1.74 9.822848790e+00 4.411728389e+01 5.953352680e+01 1.76 7.341762988e+00 3.807863345e+01 5.228476714e+01 1.78 5.348013289e+00 3.248584313e+01 4.562157842e+01 1.80 3.732689852e+00 2.730958320e+01 3.950123731e+01 1.82 2.415568926e+00 2.252535345e+01 3.389018943e+01 1.84 1.338638418e+00 1.810800586e+01 2.875413864e+01 1.86 4.558370789e-01 1.410558734e+01 2.405397549e+01 1.88 -2.694734419e-01 1.080591911e+01 1.974923649e+01 1.90 -8.666262724e-01 8.156129437e+00 1.580235749e+01 1.92 -1.360848062e+00 6.029456779e+00 1.236042183e+01 1.94 -1.773363093e+00 4.322306335e+00 9.604919250e+00 1.96 -2.120762076e+00 2.949004817e+00 7.409020685e+00 1.98 -2.416829831e+00 1.838236962e+00 5.647046722e+00 2.00 -2.673381368e+00 9.309001238e-01 4.214322848e+00 2.02 -2.899059312e+00 1.802779893e-01 3.027770160e+00 2.04 -3.098055596e+00 -4.437999680e-01 2.034353831e+00 2.06 -3.272738242e+00 -9.634416602e-01 1.196050122e+00 2.08 -3.424640081e+00 -1.397399907e+00 4.821426695e-01 2.10 -3.554808469e+00 -1.761520320e+00 -1.320237749e-01 2.12 -3.663906947e+00 -2.068386728e+00 -6.652041301e-01 2.14 -3.752010573e+00 -2.328397119e+00 -1.131107123e+00 2.16 -3.819533568e+00 -2.549988847e+00 -1.539163974e+00 2.18 -3.867283328e+00 -2.740073707e+00 -1.896392225e+00 2.20 -3.896155942e+00 -2.903988251e+00 -2.208297456e+00 2.22 -3.907332528e+00 -3.045756901e+00 -2.479894953e+00 2.24 -3.902431709e+00 -3.168496655e+00 -2.715513087e+00 2.26 -3.883063714e+00 -3.274793027e+00 -2.918756667e+00 2.28 -3.850818364e+00 -3.367075331e+00 -3.092599724e+00 2.30 -3.807329643e+00 -3.447548799e+00 -3.239987343e+00 2.32 -3.754366735e+00 -3.517872647e+00 -3.363488858e+00 2.34 -3.694072459e+00 -3.578918466e+00 -3.466006578e+00 2.36 -3.628632682e+00 -3.631451560e+00 -3.550658159e+00 2.38 -3.559917513e+00 -3.676274606e+00 -3.620184791e+00 2.40 -3.489576062e+00 -3.713926099e+00 -3.676701444e+00 2.42 -3.419128261e+00 -3.744845513e+00 -3.722000546e+00 2.44 -3.349721558e+00 -3.769475283e+00 -3.757512740e+00 2.46 -3.282192243e+00 -3.788250181e+00 -3.784482775e+00 2.48 -3.216970974e+00 -3.801627862e+00 -3.803994802e+00 2.50 -3.154441230e+00 -3.809460660e+00 -3.817119271e+00 2.52 -3.095004288e+00 -3.811324589e+00 -3.824848291e+00 2.54 -3.038789115e+00 -3.806678623e+00 -3.827781789e+00 2.56 -2.985288180e+00 -3.795023697e+00 -3.826124200e+00 2.58 -2.933854178e+00 -3.776262516e+00 -3.819519046e+00 2.60 -2.883913973e+00 -3.750382269e+00 -3.807674161e+00 2.62 -2.835129454e+00 -3.717515460e+00 -3.790765191e+00 2.64 -2.787212623e+00 -3.677838755e+00 -3.769068059e+00 2.66 -2.739880198e+00 -3.631564635e+00 -3.742919514e+00 2.68 -2.692672551e+00 -3.578926909e+00 -3.712740988e+00 2.70 -2.645074135e+00 -3.520170483e+00 -3.679046819e+00 2.72 -2.596650381e+00 -3.455824761e+00 -3.642421696e+00 2.74 -2.547150498e+00 -3.386866402e+00 -3.603375385e+00 2.76 -2.496300244e+00 -3.314263414e+00 -3.561869934e+00 2.78 -2.443960058e+00 -3.238974270e+00 -3.517652977e+00 2.80 -2.390376727e+00 -3.162018822e+00 -3.470511691e+00 2.82 -2.335827622e+00 -3.084445553e+00 -3.420264684e+00 2.84 -2.280535726e+00 -3.007204647e+00 -3.366849862e+00 2.86 -2.224744374e+00 -2.931161772e+00 -3.310515844e+00 2.88 -2.168780049e+00 -2.857025514e+00 -3.251539966e+00 2.90 -2.113049853e+00 -2.785390974e+00 -3.190202022e+00 2.92 -2.057936362e+00 -2.716625975e+00 -3.126783424e+00 2.94 -2.003675252e+00 -2.650980218e+00 -3.061566166e+00 2.96 -1.950374150e+00 -2.588548683e+00 -2.994803552e+00 2.98 -1.898103007e+00 -2.529162273e+00 -2.926511004e+00 3.00 -1.846957856e+00 -2.472492210e+00 -2.856610918e+00 3.02 -1.796994763e+00 -2.418189298e+00 -2.785384215e+00 3.04 -1.748130876e+00 -2.365907706e+00 -2.713172747e+00 3.06 -1.700226275e+00 -2.315304016e+00 -2.640331489e+00 3.08 -1.653136590e+00 -2.266034406e+00 -2.567244722e+00 3.10 -1.606743088e+00 -2.217754062e+00 -2.494360184e+00 3.12 -1.560974836e+00 -2.170116477e+00 -2.422146603e+00 3.14 -1.515799570e+00 -2.122772541e+00 -2.351060623e+00 3.16 -1.471234130e+00 -2.075369457e+00 -2.281479984e+00 3.18 -1.427286421e+00 -2.027633846e+00 -2.213619054e+00 3.20 -1.383932711e+00 -1.979540694e+00 -2.147585819e+00 3.22 -1.341151474e+00 -1.931107802e+00 -2.083490727e+00 3.24 -1.298940082e+00 -1.882363345e+00 -2.021502031e+00 3.26 -1.257305582e+00 -1.833381997e+00 -1.961780884e+00 3.28 -1.216248164e+00 -1.784292905e+00 -1.904409067e+00 3.30 -1.175767022e+00 -1.735306149e+00 -1.849460847e+00 3.32 -1.135861237e+00 -1.686701899e+00 -1.797010551e+00 3.34 -1.096529785e+00 -1.638756016e+00 -1.747131722e+00 3.36 -1.057771544e+00 -1.591651243e+00 -1.699846476e+00 3.38 -1.019585310e+00 -1.545441099e+00 -1.655095361e+00 3.40 -9.819681504e-01 -1.500127480e+00 -1.612805011e+00 3.42 -9.449008446e-01 -1.455724092e+00 -1.572837079e+00 3.44 -9.083549114e-01 -1.412298015e+00 -1.535016241e+00 3.46 -8.723017130e-01 -1.369892051e+00 -1.499164686e+00 3.48 -8.367125712e-01 -1.328494718e+00 -1.465100353e+00 3.50 -8.015592725e-01 -1.288091929e+00 -1.432641149e+00 3.52 -7.668339221e-01 -1.248669475e+00 -1.401605727e+00 3.54 -7.325965819e-01 -1.210213034e+00 -1.371812344e+00 3.56 -6.989258107e-01 -1.172708176e+00 -1.343078633e+00 3.58 -6.659001639e-01 -1.136140369e+00 -1.315221417e+00 3.60 -6.335981977e-01 -1.100494983e+00 -1.288056451e+00 3.62 -6.020984778e-01 -1.065757302e+00 -1.261398088e+00 3.64 -5.714795776e-01 -1.031912530e+00 -1.235058858e+00 3.66 -5.418200891e-01 -9.989457934e-01 -1.208855208e+00 3.68 -5.131986240e-01 -9.668421511e-01 -1.182672911e+00 3.70 -4.856938122e-01 -9.355866019e-01 -1.156441297e+00 3.72 -4.593843119e-01 -9.051650791e-01 -1.130088515e+00 3.74 -4.343488059e-01 -8.755669621e-01 -1.103547747e+00 3.76 -4.106660028e-01 -8.467823594e-01 -1.076769465e+00 3.78 -3.884146364e-01 -8.188013424e-01 -1.049726201e+00 3.80 -3.676734644e-01 -7.916139508e-01 -1.022425622e+00 3.82 -3.485212651e-01 -7.652049921e-01 -9.949143894e-01 3.84 -3.310373557e-01 -7.395200963e-01 -9.672573688e-01 3.86 -3.153066557e-01 -7.145093347e-01 -9.395241338e-01 3.88 -3.013598865e-01 -6.901421436e-01 -9.117477726e-01 3.90 -2.891725894e-01 -6.663885404e-01 -8.839035867e-01 3.92 -2.787182878e-01 -6.432187127e-01 -8.559451274e-01 3.94 -2.699672223e-01 -6.206181554e-01 -8.278597296e-01 3.96 -2.628298867e-01 -5.985993413e-01 -7.997001447e-01 3.98 -2.571635791e-01 -5.771774921e-01 -7.715406037e-01 4.00 -2.528234911e-01 -5.563678283e-01 -7.434382979e-01 4.02 -2.496647828e-01 -5.361855691e-01 -7.154443272e-01 4.04 -2.475420042e-01 -5.166459343e-01 -6.876098027e-01 4.06 -2.463096504e-01 -4.977641408e-01 -6.599858312e-01 4.08 -2.458211733e-01 -4.795553986e-01 -6.326235347e-01 4.10 -2.459298851e-01 -4.620293777e-01 -6.055740510e-01 4.12 -2.464872708e-01 -4.451624862e-01 -5.788885338e-01 4.14 -2.473445270e-01 -4.289187379e-01 -5.526181543e-01 4.16 -2.483500753e-01 -4.132620832e-01 -5.268141049e-01 4.18 -2.493505767e-01 -3.981564036e-01 -5.015276030e-01 4.20 -2.501904375e-01 -3.835654893e-01 -4.768098924e-01 4.22 -2.507100270e-01 -3.694530423e-01 -4.527122449e-01 4.24 -2.507969475e-01 -3.557918260e-01 -4.292859585e-01 4.26 -2.503882268e-01 -3.425850518e-01 -4.065823592e-01 4.28 -2.494151555e-01 -3.298421544e-01 -3.846529044e-01 4.30 -2.478110618e-01 -3.175742074e-01 -3.635520510e-01 4.32 -2.455136630e-01 -3.057941842e-01 -3.433378380e-01 4.34 -2.424643953e-01 -2.945146574e-01 -3.240685450e-01 4.36 -2.386447553e-01 -2.837474548e-01 -3.058025315e-01 4.38 -2.341166240e-01 -2.735033773e-01 -2.885981342e-01 4.40 -2.290497038e-01 -2.637916569e-01 -2.725131335e-01 4.42 -2.236880508e-01 -2.545979999e-01 -2.575727450e-01 4.44 -2.182875715e-01 -2.458747306e-01 -2.437548817e-01 4.46 -2.130249141e-01 -2.375687698e-01 -2.310337325e-01 4.48 -2.078545020e-01 -2.296264861e-01 -2.193835477e-01 4.50 -2.027793061e-01 -2.220171975e-01 -2.087785422e-01 4.52 -1.977458351e-01 -2.147215590e-01 -1.991931023e-01 4.54 -1.926352502e-01 -2.077177987e-01 -1.906013374e-01 4.56 -1.874514708e-01 -2.009809121e-01 -1.829779047e-01 4.58 -1.822397584e-01 -1.944881798e-01 -1.762967902e-01 4.60 -1.770582181e-01 -1.882297364e-01 -1.705325796e-01 4.62 -1.719684727e-01 -1.822181115e-01 -1.656597561e-01 4.64 -1.670482727e-01 -1.765097050e-01 -1.616521262e-01 4.66 -1.622964321e-01 -1.712164267e-01 -1.584846973e-01 4.68 -1.574811276e-01 -1.664907924e-01 -1.561317614e-01 4.70 -1.522164845e-01 -1.625034112e-01 -1.545667548e-01 4.72 -1.460637245e-01 -1.593924921e-01 -1.537643787e-01 4.74 -1.385092275e-01 -1.571904396e-01 -1.536768635e-01 4.76 -1.289843376e-01 -1.558012300e-01 -1.542142951e-01 4.78 -1.169635204e-01 -1.550665151e-01 -1.552839814e-01 4.80 -1.028515630e-01 -1.548198886e-01 -1.567949369e-01 4.82 -8.792534223e-02 -1.549117723e-01 -1.586552103e-01 4.84 -7.364751543e-02 -1.552258159e-01 -1.607686654e-01 4.86 -6.137941595e-02 -1.556569711e-01 -1.630414787e-01 4.88 -5.186331022e-02 -1.560985870e-01 -1.653829935e-01 4.90 -4.511493142e-02 -1.564726667e-01 -1.677287763e-01 4.92 -4.065868617e-02 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