# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Nb # implementation = 2008--Sa-I--Fe-Nb--LAMMPS--ipr1 # composition = FeNb3 # 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 5.939831459e+02 nan nan 0.80 5.605997274e+02 nan nan 0.82 5.289611080e+02 nan nan 0.84 4.989798017e+02 6.003405265e+02 nan 0.86 4.705725902e+02 5.688751039e+02 5.658272563e+02 0.88 4.436603188e+02 5.389528797e+02 5.374538925e+02 0.90 4.181677019e+02 5.105007304e+02 5.104048797e+02 0.92 3.940231377e+02 4.834489286e+02 4.846208014e+02 0.94 3.711585322e+02 4.577309874e+02 4.600448401e+02 0.96 3.495091303e+02 4.332835118e+02 4.366226658e+02 0.98 3.290133561e+02 4.100460564e+02 4.143023286e+02 1.00 3.096126598e+02 3.879609907e+02 3.930341570e+02 1.02 2.912513726e+02 3.669733691e+02 3.727706594e+02 1.04 2.738765677e+02 3.470308080e+02 3.534664303e+02 1.06 2.574379286e+02 3.280833677e+02 3.350780607e+02 1.08 2.418876229e+02 3.100834402e+02 3.175640517e+02 1.10 2.271801829e+02 2.929856419e+02 3.008847320e+02 1.12 2.132723909e+02 2.767467109e+02 2.850021795e+02 1.14 2.001231708e+02 2.613254097e+02 2.698801453e+02 1.16 1.876934846e+02 2.466824316e+02 2.554839812e+02 1.18 1.759462332e+02 2.327803119e+02 2.417805711e+02 1.20 1.648461629e+02 2.195833426e+02 2.287382639e+02 1.22 1.543597758e+02 2.070574918e+02 2.163268106e+02 1.24 1.444552443e+02 1.951703257e+02 2.045173032e+02 1.26 1.351023300e+02 1.838909354e+02 1.932821167e+02 1.28 1.262723066e+02 1.731898660e+02 1.825948532e+02 1.30 1.179378859e+02 1.630390495e+02 1.724302885e+02 1.32 1.100731479e+02 1.534117404e+02 1.627643217e+02 1.34 1.026534741e+02 1.442824549e+02 1.535739252e+02 1.36 9.565548355e+01 1.356269121e+02 1.448370991e+02 1.38 8.905697283e+01 1.274219782e+02 1.365328256e+02 1.40 8.283685798e+01 1.196456137e+02 1.286410266e+02 1.42 7.697511986e+01 1.122768222e+02 1.211425225e+02 1.44 7.145275184e+01 1.052956022e+02 1.140189927e+02 1.46 6.625171006e+01 9.868290050e+01 1.072529388e+02 1.48 6.135486611e+01 9.242056878e+01 1.008276477e+02 1.50 5.674596200e+01 8.649132094e+01 9.472715788e+01 1.52 5.240956718e+01 8.087869316e+01 8.893622604e+01 1.54 4.833103781e+01 7.556700559e+01 8.344029587e+01 1.56 4.449647783e+01 7.054132583e+01 7.822546772e+01 1.58 4.089270204e+01 6.578743402e+01 7.327846983e+01 1.60 3.750720086e+01 6.129178961e+01 6.858663067e+01 1.62 3.432810687e+01 5.704149963e+01 6.413785254e+01 1.64 3.134416291e+01 5.302428843e+01 5.992058625e+01 1.66 2.854469180e+01 4.922846881e+01 5.592380699e+01 1.68 2.591956744e+01 4.564291445e+01 5.213699114e+01 1.70 2.345918740e+01 4.225703369e+01 4.855009415e+01 1.72 2.115444675e+01 3.906074442e+01 4.515352935e+01 1.74 1.899671326e+01 3.604445022e+01 4.193814766e+01 1.76 1.697780374e+01 3.319901753e+01 3.889521826e+01 1.78 1.508996155e+01 3.051575393e+01 3.601640998e+01 1.80 1.332583523e+01 2.798638738e+01 3.329377361e+01 1.82 1.167845812e+01 2.560304645e+01 3.071972491e+01 1.84 1.014122906e+01 2.335824147e+01 2.828702836e+01 1.86 8.707893946e+00 2.124484649e+01 2.598878166e+01 1.88 7.372528237e+00 1.925608218e+01 2.381840089e+01 1.90 6.129520330e+00 1.738549944e+01 2.176960628e+01 1.92 4.973555722e+00 1.562696381e+01 1.983640862e+01 1.94 3.899601959e+00 1.397464054e+01 1.801309631e+01 1.96 2.902894337e+00 1.242298050e+01 1.629422292e+01 1.98 1.978922296e+00 1.096670654e+01 1.467459530e+01 2.00 1.123416486e+00 9.600800673e+00 1.314926222e+01 2.02 3.323364787e-01 8.320491743e+00 1.171350352e+01 2.04 -3.981409201e-01 7.121243694e+00 1.036281972e+01 2.06 -1.071632778e+00 5.998744398e+00 9.092922104e+00 2.08 -1.691560592e+00 4.948894991e+00 7.899723185e+00 2.10 -2.261160264e+00 3.967799715e+00 6.779327668e+00 2.12 -2.783490045e+00 3.051756225e+00 5.728023752e+00 2.14 -3.261441953e+00 2.197246355e+00 4.742274839e+00 2.16 -3.697757108e+00 1.400927316e+00 3.818711599e+00 2.18 -4.095016426e+00 6.596233004e-01 2.954124394e+00 2.20 -4.455660952e+00 -2.968251573e-02 2.145456027e+00 2.22 -4.781997685e+00 -6.698555972e-01 1.389794815e+00 2.24 -5.076209494e+00 -1.263617317e+00 6.843679695e-01 2.26 -5.340351827e+00 -1.813551885e+00 2.653526864e-02 2.28 -5.576367511e+00 -2.322112945e+00 -5.862169912e-01 2.30 -5.786090390e+00 -2.791629869e+00 -1.156281775e+00 2.32 -5.971251025e+00 -3.224313753e+00 -1.685936833e+00 2.34 -6.133482118e+00 -3.622263127e+00 -2.177349977e+00 2.36 -6.274323657e+00 -3.987469402e+00 -2.632584125e+00 2.38 -6.395227802e+00 -4.321822056e+00 -3.053602122e+00 2.40 -6.497563517e+00 -4.627113103e+00 -3.442271340e+00 2.42 -6.582620983e+00 -4.905017482e+00 -3.800368083e+00 2.44 -6.651615767e+00 -5.157069890e+00 -4.129581784e+00 2.46 -6.705692795e+00 -5.384970771e+00 -4.431519026e+00 2.48 -6.745930114e+00 -5.590152714e+00 -4.707707372e+00 2.50 -6.773342463e+00 -5.773940013e+00 -4.959599033e+00 2.52 -6.788884664e+00 -5.937634532e+00 -5.188574366e+00 2.54 -6.793454838e+00 -6.082469792e+00 -5.395945220e+00 2.56 -6.787897455e+00 -6.209614319e+00 -5.582958122e+00 2.58 -6.773006228e+00 -6.320174843e+00 -5.750797333e+00 2.60 -6.749526858e+00 -6.415199332e+00 -5.900587757e+00 2.62 -6.718159638e+00 -6.495679888e+00 -6.033397721e+00 2.64 -6.679561920e+00 -6.562555507e+00 -6.150241633e+00 2.66 -6.634350457e+00 -6.616714700e+00 -6.252082513e+00 2.68 -6.583103624e+00 -6.658997995e+00 -6.339834421e+00 2.70 -6.526363518e+00 -6.690200316e+00 -6.414364759e+00 2.72 -6.464637955e+00 -6.711073248e+00 -6.476496486e+00 2.74 -6.398402359e+00 -6.722327194e+00 -6.527010220e+00 2.76 -6.328101554e+00 -6.724633429e+00 -6.566646199e+00 2.78 -6.254151461e+00 -6.718626053e+00 -6.595648474e+00 2.80 -6.176940705e+00 -6.704903849e+00 -6.610389677e+00 2.82 -6.096832140e+00 -6.684032060e+00 -6.606970745e+00 2.84 -6.014164290e+00 -6.656544064e+00 -6.605776365e+00 2.86 -5.929252716e+00 -6.622942986e+00 -6.600731210e+00 2.88 -5.842391310e+00 -6.583703215e+00 -6.588563683e+00 2.90 -5.753853522e+00 -6.539271864e+00 -6.569775847e+00 2.92 -5.663893515e+00 -6.490070142e+00 -6.544842873e+00 2.94 -5.572747267e+00 -6.436494675e+00 -6.514214348e+00 2.96 -5.480633608e+00 -6.378918751e+00 -6.478315507e+00 2.98 -5.387755205e+00 -6.317693509e+00 -6.437548424e+00 3.00 -5.294299488e+00 -6.253149072e+00 -6.392293134e+00 3.02 -5.200439535e+00 -6.185595616e+00 -6.342908717e+00 3.04 -5.106334899e+00 -6.115324403e+00 -6.289734320e+00 3.06 -5.012132399e+00 -6.042608740e+00 -6.233090138e+00 3.08 -4.917966864e+00 -5.967704916e+00 -6.173278348e+00 3.10 -4.823961834e+00 -5.890853072e+00 -6.110584001e+00 3.12 -4.730230227e+00 -5.812278042e+00 -6.045275869e+00 3.14 -4.636874968e+00 -5.732190145e+00 -5.977607258e+00 3.16 -4.543989584e+00 -5.650785941e+00 -5.907816776e+00 3.18 -4.451658764e+00 -5.568248954e+00 -5.836129073e+00 3.20 -4.356801513e+00 -5.484750346e+00 -5.762755539e+00 3.22 -4.186795309e+00 -5.400449578e+00 -5.687894974e+00 3.24 -3.731311996e+00 -5.315495018e+00 -5.611734227e+00 3.26 -2.914790721e+00 -5.230024536e+00 -5.534448799e+00 3.28 -2.728071516e+00 -5.144166059e+00 -5.456203425e+00 3.30 -2.655815473e+00 -5.058038108e+00 -5.377152623e+00 3.32 -2.583849410e+00 -4.971750302e+00 -5.297441220e+00 3.34 -2.512150150e+00 -4.885403841e+00 -5.217204853e+00 3.36 -2.440693430e+00 -4.799091973e+00 -5.136570442e+00 3.38 -2.369454618e+00 -4.712899326e+00 -5.055656647e+00 3.40 -2.298409561e+00 -4.619811212e+00 -4.974574300e+00 3.42 -2.227535576e+00 -4.454254637e+00 -4.893426812e+00 3.44 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-3.504166257e+00 3.80 -1.113582631e+00 -2.512025323e+00 -3.433989653e+00 3.82 -1.088628633e+00 -2.455634263e+00 -3.364743641e+00 3.84 -1.064100480e+00 -2.400036398e+00 -3.296442704e+00 3.86 -1.039997848e+00 -2.345224056e+00 -3.229099258e+00 3.88 -1.016319866e+00 -2.291188485e+00 -3.162723778e+00 3.90 -9.930651745e-01 -2.237919936e+00 -3.097324923e+00 3.92 -9.679182765e-01 -2.179953057e+00 -3.025658779e+00 3.94 -9.116508207e-01 -2.048585631e+00 -2.855959086e+00 3.96 -7.497862403e-01 -1.671551906e+00 -2.353718051e+00 3.98 -3.967638658e-01 -8.662119177e-01 -1.248188682e+00 4.00 -1.802071351e-22 -4.076601603e-22 -4.453872423e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 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