# 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 = 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 2.722573194e+01 nan nan 0.92 2.276398979e+01 nan nan 0.94 2.401546279e+01 nan nan 0.96 3.009760476e+01 nan nan 0.98 3.998013669e+01 nan nan 1.00 5.174412232e+01 2.931898962e+01 1.583956934e+01 1.02 6.338406150e+01 2.836424895e+01 1.686291577e+01 1.04 7.410123451e+01 2.828739418e+01 1.881317068e+01 1.06 8.377325319e+01 2.912258311e+01 2.167100025e+01 1.08 9.287256915e+01 3.183206791e+01 2.657562308e+01 1.10 1.021051019e+02 3.730007412e+01 3.465331274e+01 1.12 1.099664272e+02 4.577965032e+01 4.449314956e+01 1.14 1.136700338e+02 5.863254824e+01 5.437575462e+01 1.16 1.151486022e+02 7.458562945e+01 6.361390661e+01 1.18 1.147679713e+02 9.098241920e+01 7.225807461e+01 1.20 1.119034289e+02 1.058841502e+02 8.042660353e+01 1.22 1.068567961e+02 1.157319203e+02 8.833781334e+01 1.24 1.004548600e+02 1.194768368e+02 9.722076470e+01 1.26 9.340638966e+01 1.192312596e+02 1.070562495e+02 1.28 8.620733551e+01 1.165071269e+02 1.135710790e+02 1.30 7.920055660e+01 1.123434683e+02 1.159368406e+02 1.32 7.260550419e+01 1.074404384e+02 1.147701273e+02 1.34 6.650671388e+01 1.019854479e+02 1.113185682e+02 1.36 6.083545037e+01 9.598843764e+01 1.065442491e+02 1.38 5.553515162e+01 8.965274936e+01 1.010576654e+02 1.40 5.058040750e+01 8.329487722e+01 9.523581934e+01 1.42 4.596158024e+01 7.713512769e+01 8.932485354e+01 1.44 4.167758617e+01 7.133514693e+01 8.353532924e+01 1.46 3.772298107e+01 6.596608564e+01 7.799740503e+01 1.48 3.408863683e+01 6.097888678e+01 7.277505864e+01 1.50 3.076426041e+01 5.632146321e+01 6.789303099e+01 1.52 2.772570481e+01 5.196062490e+01 6.328027538e+01 1.54 2.494185017e+01 4.786219386e+01 5.879422784e+01 1.56 2.239840878e+01 4.400592491e+01 5.438232004e+01 1.58 2.008259477e+01 4.039276221e+01 5.006214113e+01 1.60 1.797906981e+01 3.702627399e+01 4.588429450e+01 1.62 1.607310340e+01 3.389463057e+01 4.190475803e+01 1.64 1.434517485e+01 3.097443259e+01 3.813814681e+01 1.66 1.277090846e+01 2.824555168e+01 3.458732640e+01 1.68 1.132648690e+01 2.569253284e+01 3.124099822e+01 1.70 9.991767380e+00 2.330829668e+01 2.808846054e+01 1.72 8.746429308e+00 2.108499396e+01 2.512944008e+01 1.74 7.533249349e+00 1.901207277e+01 2.238373180e+01 1.76 6.243396035e+00 1.707487643e+01 1.985775506e+01 1.78 4.836167644e+00 1.525793238e+01 1.754479837e+01 1.80 3.425103225e+00 1.355026746e+01 1.543770632e+01 1.82 2.125208015e+00 1.194647546e+01 1.353434902e+01 1.84 1.010489398e+00 1.042952389e+01 1.182672403e+01 1.86 1.068623745e-01 8.946441774e+00 1.029799614e+01 1.88 -6.056713897e-01 7.454280511e+00 8.929605101e+00 1.90 -1.160298415e+00 5.983377326e+00 7.705874439e+00 1.92 -1.598949194e+00 4.597540761e+00 6.612496147e+00 1.94 -1.959678228e+00 3.348192729e+00 5.634267743e+00 1.96 -2.269094501e+00 2.262632416e+00 4.755638374e+00 1.98 -2.545099478e+00 1.335912640e+00 3.958875305e+00 2.00 -2.793294381e+00 5.474700695e-01 3.228037579e+00 2.02 -3.012977053e+00 -1.194746788e-01 2.551159188e+00 2.04 -3.204773683e+00 -6.804074481e-01 1.919937602e+00 2.06 -3.371202807e+00 -1.148635031e+00 1.329441726e+00 2.08 -3.514037352e+00 -1.538063843e+00 7.747507316e-01 2.10 -3.634732203e+00 -1.862288367e+00 2.504901365e-01 2.12 -3.734338117e+00 -2.133543737e+00 -2.497200464e-01 2.14 -3.813288690e+00 -2.365183594e+00 -7.396174172e-01 2.16 -3.872254621e+00 -2.567671896e+00 -1.221624740e+00 2.18 -3.912095997e+00 -2.748550759e+00 -1.676906656e+00 2.20 -3.933609471e+00 -2.912045761e+00 -2.073959363e+00 2.22 -3.937986326e+00 -3.057349269e+00 -2.401316595e+00 2.24 -3.927036551e+00 -3.183646073e+00 -2.666781124e+00 2.26 -3.902413520e+00 -3.291521749e+00 -2.887814053e+00 2.28 -3.865652411e+00 -3.383294154e+00 -3.073653092e+00 2.30 -3.818350836e+00 -3.462079047e+00 -3.228680682e+00 2.32 -3.762237321e+00 -3.530102674e+00 -3.356648205e+00 2.34 -3.699409337e+00 -3.588509236e+00 -3.461512489e+00 2.36 -3.632002968e+00 -3.638355704e+00 -3.547363602e+00 2.38 -3.561834347e+00 -3.680693254e+00 -3.617631444e+00 2.40 -3.490494642e+00 -3.716260951e+00 -3.674698961e+00 2.42 -3.419442029e+00 -3.745680678e+00 -3.720509715e+00 2.44 -3.349758643e+00 -3.769574171e+00 -3.756608395e+00 2.46 -3.282192246e+00 -3.788250180e+00 -3.784233679e+00 2.48 -3.216970979e+00 -3.801627859e+00 -3.803981736e+00 2.50 -3.154441231e+00 -3.809460657e+00 -3.817119270e+00 2.52 -3.095004292e+00 -3.811324590e+00 -3.824848295e+00 2.54 -3.038789113e+00 -3.806678623e+00 -3.827781789e+00 2.56 -2.985288179e+00 -3.795023697e+00 -3.826124197e+00 2.58 -2.933854178e+00 -3.776262520e+00 -3.819519053e+00 2.60 -2.883913975e+00 -3.750382271e+00 -3.807674168e+00 2.62 -2.835129452e+00 -3.717515453e+00 -3.790765183e+00 2.64 -2.787212624e+00 -3.677838753e+00 -3.769068058e+00 2.66 -2.739880200e+00 -3.631564631e+00 -3.742919510e+00 2.68 -2.692672550e+00 -3.578926908e+00 -3.712740988e+00 2.70 -2.645074135e+00 -3.520170483e+00 -3.679046819e+00 2.72 -2.596650384e+00 -3.455824762e+00 -3.642421698e+00 2.74 -2.547150499e+00 -3.386866401e+00 -3.603375383e+00 2.76 -2.496300246e+00 -3.314263412e+00 -3.561869933e+00 2.78 -2.443960060e+00 -3.238974272e+00 -3.517652975e+00 2.80 -2.390376730e+00 -3.162018821e+00 -3.470511694e+00 2.82 -2.335827623e+00 -3.084445555e+00 -3.420264682e+00 2.84 -2.280535724e+00 -3.007204646e+00 -3.366849861e+00 2.86 -2.224744373e+00 -2.931161773e+00 -3.310515842e+00 2.88 -2.168780052e+00 -2.857025517e+00 -3.251539970e+00 2.90 -2.113049852e+00 -2.785390974e+00 -3.190202025e+00 2.92 -2.057936361e+00 -2.716625977e+00 -3.126783422e+00 2.94 -2.003675255e+00 -2.650980219e+00 -3.061566170e+00 2.96 -1.950374152e+00 -2.588548685e+00 -2.994803555e+00 2.98 -1.898103007e+00 -2.529162273e+00 -2.926511004e+00 3.00 -1.846957856e+00 -2.472492210e+00 -2.856610920e+00 3.02 -1.796994761e+00 -2.418189300e+00 -2.785384211e+00 3.04 -1.748130877e+00 -2.365907708e+00 -2.713172748e+00 3.06 -1.700226275e+00 -2.315304016e+00 -2.640331490e+00 3.08 -1.653136591e+00 -2.266034403e+00 -2.567244724e+00 3.10 -1.606743087e+00 -2.217754063e+00 -2.494360185e+00 3.12 -1.560974837e+00 -2.170116479e+00 -2.422146603e+00 3.14 -1.515799570e+00 -2.122772542e+00 -2.351060624e+00 3.16 -1.471234129e+00 -2.075369457e+00 -2.281479982e+00 3.18 -1.427286422e+00 -2.027633845e+00 -2.213619050e+00 3.20 -1.383932711e+00 -1.979540693e+00 -2.147585820e+00 3.22 -1.341151475e+00 -1.931107803e+00 -2.083490730e+00 3.24 -1.298940081e+00 -1.882363344e+00 -2.021502029e+00 3.26 -1.257305582e+00 -1.833381998e+00 -1.961780884e+00 3.28 -1.216248166e+00 -1.784292907e+00 -1.904409066e+00 3.30 -1.175767023e+00 -1.735306149e+00 -1.849460849e+00 3.32 -1.135861238e+00 -1.686701899e+00 -1.797010551e+00 3.34 -1.096529787e+00 -1.638756018e+00 -1.747131721e+00 3.36 -1.057771549e+00 -1.591651245e+00 -1.699846481e+00 3.38 -1.019585310e+00 -1.545441100e+00 -1.655095363e+00 3.40 -9.819681555e-01 -1.500127480e+00 -1.612805012e+00 3.42 -9.449008519e-01 -1.455724091e+00 -1.572837079e+00 3.44 -9.083549175e-01 -1.412298015e+00 -1.535016241e+00 3.46 -8.723017163e-01 -1.369892053e+00 -1.499164687e+00 3.48 -8.367125745e-01 -1.328494720e+00 -1.465100353e+00 3.50 -8.015592763e-01 -1.288091930e+00 -1.432641151e+00 3.52 -7.668339297e-01 -1.248669475e+00 -1.401605727e+00 3.54 -7.325965971e-01 -1.210213036e+00 -1.371812344e+00 3.56 -6.989258341e-01 -1.172708176e+00 -1.343078635e+00 3.58 -6.659001855e-01 -1.136140371e+00 -1.315221418e+00 3.60 -6.335982015e-01 -1.100494984e+00 -1.288056452e+00 3.62 -6.020984883e-01 -1.065757304e+00 -1.261398089e+00 3.64 -5.714796241e-01 -1.031912533e+00 -1.235058860e+00 3.66 -5.418201079e-01 -9.989457955e-01 -1.208855207e+00 3.68 -5.131986403e-01 -9.668421518e-01 -1.182672913e+00 3.70 -4.856938880e-01 -9.355866062e-01 -1.156441299e+00 3.72 -4.593843064e-01 -9.051650843e-01 -1.130088515e+00 3.74 -4.343489103e-01 -8.755669696e-01 -1.103547752e+00 3.76 -4.106659960e-01 -8.467823677e-01 -1.076769469e+00 3.78 -3.884147788e-01 -8.188013512e-01 -1.049726201e+00 3.80 -3.676734339e-01 -7.916139604e-01 -1.022425624e+00 3.82 -3.485214761e-01 -7.652049975e-01 -9.949143936e-01 3.84 -3.310373090e-01 -7.395200999e-01 -9.672573765e-01 3.86 -3.153068493e-01 -7.145093444e-01 -9.395241421e-01 3.88 -3.013600577e-01 -6.901421627e-01 -9.117477791e-01 3.90 -2.891724312e-01 -6.663885592e-01 -8.839035931e-01 3.92 -2.787187404e-01 -6.432187253e-01 -8.559451301e-01 3.94 -2.699672843e-01 -6.206181803e-01 -8.278597362e-01 3.96 -2.628294570e-01 -5.985993682e-01 -7.997001601e-01 3.98 -2.571642331e-01 -5.771775172e-01 -7.715406218e-01 4.00 -2.528237702e-01 -5.563678652e-01 -7.434383077e-01 4.02 -2.496635421e-01 -5.361856129e-01 -7.154443479e-01 4.04 -2.475416060e-01 -5.166459728e-01 -6.876098275e-01 4.06 -2.463109427e-01 -4.977642060e-01 -6.599858510e-01 4.08 -2.458203211e-01 -4.795554387e-01 -6.326235690e-01 4.10 -2.459254888e-01 -4.620294757e-01 -6.055740706e-01 4.12 -2.464833336e-01 -4.451625217e-01 -5.788885859e-01 4.14 -2.473460843e-01 -4.289188453e-01 -5.526181744e-01 4.16 -2.483485774e-01 -4.132621705e-01 -5.268141802e-01 4.18 -2.493374269e-01 -3.981564304e-01 -5.015276216e-01 4.20 -2.501656047e-01 -3.835657373e-01 -4.768099804e-01 4.22 -2.506842193e-01 -3.694530388e-01 -4.527122922e-01 4.24 -2.507893083e-01 -3.557918520e-01 -4.292860217e-01 4.26 -2.503271057e-01 -3.425854578e-01 -4.065825223e-01 4.28 -2.491022014e-01 -3.298420818e-01 -3.846528634e-01 4.30 -2.471785826e-01 -3.175739782e-01 -3.635522356e-01 4.32 -2.446256331e-01 -3.057947481e-01 -3.433380021e-01 4.34 -2.415124488e-01 -2.945149160e-01 -3.240684014e-01 4.36 -2.379281991e-01 -2.837464244e-01 -3.058028222e-01 4.38 -2.340277197e-01 -2.735027538e-01 -2.885984330e-01 4.40 -2.301776514e-01 -2.637926977e-01 -2.725127542e-01 4.42 -2.263739475e-01 -2.545979653e-01 -2.575728130e-01 4.44 -2.224835544e-01 -2.458714645e-01 -2.437556209e-01 4.46 -2.184183641e-01 -2.375641338e-01 -2.310335757e-01 4.48 -2.141439726e-01 -2.296256242e-01 -2.193822147e-01 4.50 -2.096053355e-01 -2.220181520e-01 -2.087784103e-01 4.52 -2.047127270e-01 -2.147143522e-01 -1.991943458e-01 4.54 -1.993676183e-01 -2.076983078e-01 -1.906009315e-01 4.56 -1.934912474e-01 -2.009545805e-01 -1.829742144e-01 4.58 -1.870398223e-01 -1.944710139e-01 -1.762919427e-01 4.60 -1.799900252e-01 -1.881975706e-01 -1.705319848e-01 4.62 -1.722947409e-01 -1.820039301e-01 -1.656613940e-01 4.64 -1.638766116e-01 -1.759801905e-01 -1.616473704e-01 4.66 -1.546602965e-01 -1.704004010e-01 -1.584688528e-01 4.68 -1.446266203e-01 -1.655508170e-01 -1.561065754e-01 4.70 -1.337831313e-01 -1.616850660e-01 -1.545410101e-01 4.72 -1.221345271e-01 -1.589619645e-01 -1.537520055e-01 4.74 -1.097140084e-01 -1.574380536e-01 -1.536495107e-01 4.76 -9.663484266e-02 -1.570369694e-01 -1.540433796e-01 4.78 -8.316687665e-02 -1.574971207e-01 -1.548752929e-01 4.80 -6.978684297e-02 -1.584646289e-01 -1.561357270e-01 4.82 -5.715004959e-02 -1.596753389e-01 -1.577974712e-01 4.84 -4.596955721e-02 -1.609335459e-01 -1.598185124e-01 4.86 -3.681307005e-02 -1.620963241e-01 -1.621445055e-01 4.88 -2.992108049e-02 -1.630552477e-01 -1.647116610e-01 4.90 -2.516310372e-02 -1.637334159e-01 -1.674737933e-01 4.92 -2.214069104e-02 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