# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = FeNi3 # 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 2024-03-01 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 -5.051098443e+02 nan nan 0.92 -4.707554176e+02 nan nan 0.94 -4.400551099e+02 nan nan 0.96 -4.121779824e+02 nan nan 0.98 -3.865190629e+02 nan nan 1.00 -3.627582696e+02 nan nan 1.02 -3.405493147e+02 -4.489412949e+02 -4.913839096e+02 1.04 -3.197203210e+02 -4.223389090e+02 -4.616595292e+02 1.06 -3.002432704e+02 -3.979326947e+02 -4.345012351e+02 1.08 -2.821630026e+02 -3.754341859e+02 -4.096502605e+02 1.10 -2.655147754e+02 -3.545359175e+02 -3.866331863e+02 1.12 -2.501846594e+02 -3.350636252e+02 -3.650622061e+02 1.14 -2.358879845e+02 -3.168096378e+02 -3.446848190e+02 1.16 -2.222765660e+02 -2.995290360e+02 -3.254313584e+02 1.18 -2.091792598e+02 -2.829705759e+02 -3.073393968e+02 1.20 -1.965554607e+02 -2.669406791e+02 -2.904717876e+02 1.22 -1.844446141e+02 -2.515435067e+02 -2.748459623e+02 1.24 -1.729382280e+02 -2.371564279e+02 -2.603408338e+02 1.26 -1.620532927e+02 -2.240007852e+02 -2.468597708e+02 1.28 -1.516424325e+02 -2.119941761e+02 -2.342568963e+02 1.30 -1.415473970e+02 -2.008785392e+02 -2.223858919e+02 1.32 -1.317539728e+02 -1.904946507e+02 -2.111483870e+02 1.34 -1.222851160e+02 -1.807269886e+02 -2.004549548e+02 1.36 -1.131176551e+02 -1.713721817e+02 -1.901979924e+02 1.38 -1.042575130e+02 -1.622071811e+02 -1.802996646e+02 1.40 -9.576352675e+01 -1.531191738e+02 -1.707475038e+02 1.42 -8.763162753e+01 -1.441090724e+02 -1.615443117e+02 1.44 -7.979267554e+01 -1.352159673e+02 -1.526124966e+02 1.46 -7.218703233e+01 -1.264387549e+02 -1.437817684e+02 1.48 -6.482349035e+01 -1.177317681e+02 -1.349939724e+02 1.50 -5.775137933e+01 -1.090649767e+02 -1.263464645e+02 1.52 -5.098664846e+01 -1.004377500e+02 -1.179762500e+02 1.54 -4.449645131e+01 -9.188187872e+01 -1.099372870e+02 1.56 -3.824312758e+01 -8.349051732e+01 -1.021877022e+02 1.58 -3.224402912e+01 -7.542206844e+01 -9.466604563e+01 1.60 -2.657767185e+01 -6.782431322e+01 -8.733895216e+01 1.62 -2.133741307e+01 -6.074260681e+01 -8.017797981e+01 1.64 -1.659437752e+01 -5.413933161e+01 -7.316318392e+01 1.66 -1.237171831e+01 -4.797258353e+01 -6.629872138e+01 1.68 -8.822401735e+00 -4.221286410e+01 -5.960325576e+01 1.70 -6.228428461e+00 -3.681797062e+01 -5.310521017e+01 1.72 -4.434566961e+00 -3.174190079e+01 -4.684046947e+01 1.74 -3.239016818e+00 -2.694151327e+01 -4.085029844e+01 1.76 -2.499007939e+00 -2.240116377e+01 -3.517632036e+01 1.78 -2.098182679e+00 -1.812806938e+01 -2.984599363e+01 1.80 -1.937576823e+00 -1.418520316e+01 -2.488264454e+01 1.82 -1.938864613e+00 -1.071588023e+01 -2.032453592e+01 1.84 -2.044190186e+00 -7.783468578e+00 -1.636453797e+01 1.86 -2.210948782e+00 -5.627613754e+00 -1.299786084e+01 1.88 -2.409517907e+00 -4.115624774e+00 -1.008636336e+01 1.90 -2.621504475e+00 -3.092018228e+00 -7.514910565e+00 1.92 -2.836357171e+00 -2.439382234e+00 -5.437227231e+00 1.94 -3.044305050e+00 -2.066312091e+00 -3.910953092e+00 1.96 -3.234947258e+00 -1.897047355e+00 -2.826695248e+00 1.98 -3.399932475e+00 -1.867671520e+00 -2.097149308e+00 2.00 -3.536690871e+00 -1.930859027e+00 -1.654154781e+00 2.02 -3.650923540e+00 -2.053210015e+00 -1.441332182e+00 2.04 -3.750831602e+00 -2.211773867e+00 -1.407681926e+00 2.06 -3.840629493e+00 -2.390317159e+00 -1.505680896e+00 2.08 -3.921919836e+00 -2.576675044e+00 -1.691779728e+00 2.10 -3.994887132e+00 -2.763472757e+00 -1.928756202e+00 2.12 -4.059407729e+00 -2.949836106e+00 -2.188768302e+00 2.14 -4.116352565e+00 -3.132779706e+00 -2.452318497e+00 2.16 -4.165988794e+00 -3.307935069e+00 -2.705698169e+00 2.18 -4.208009183e+00 -3.473469303e+00 -2.939425505e+00 2.20 -4.241768724e+00 -3.626110992e+00 -3.146619731e+00 2.22 -4.266450291e+00 -3.762479396e+00 -3.327019607e+00 2.24 -4.281320605e+00 -3.882367328e+00 -3.486747606e+00 2.26 -4.285004481e+00 -3.986316068e+00 -3.631435180e+00 2.28 -4.277647922e+00 -4.074646180e+00 -3.765312110e+00 2.30 -4.260048170e+00 -4.147986685e+00 -3.888627436e+00 2.32 -4.232833458e+00 -4.207420654e+00 -3.999782530e+00 2.34 -4.196476558e+00 -4.253915425e+00 -4.097925710e+00 2.36 -4.151380406e+00 -4.288434160e+00 -4.182748281e+00 2.38 -4.098189242e+00 -4.312082819e+00 -4.254263468e+00 2.40 -4.038010008e+00 -4.325899600e+00 -4.312613105e+00 2.42 -3.972230671e+00 -4.330902785e+00 -4.358023068e+00 2.44 -3.902380788e+00 -4.328272223e+00 -4.391120640e+00 2.46 -3.829880986e+00 -4.319066081e+00 -4.413038258e+00 2.48 -3.755923436e+00 -4.304049624e+00 -4.425068134e+00 2.50 -3.681598135e+00 -4.283888176e+00 -4.429060319e+00 2.52 -3.607636838e+00 -4.259117197e+00 -4.426049283e+00 2.54 -3.534436817e+00 -4.229807137e+00 -4.415992699e+00 2.56 -3.462454305e+00 -4.195955567e+00 -4.398664313e+00 2.58 -3.392104476e+00 -4.157602146e+00 -4.373887671e+00 2.60 -3.323924233e+00 -4.114962513e+00 -4.342163162e+00 2.62 -3.258554379e+00 -4.068325186e+00 -4.304168547e+00 2.64 -3.196548668e+00 -4.018009697e+00 -4.260470998e+00 2.66 -3.138392987e+00 -3.964373718e+00 -4.211793756e+00 2.68 -3.084121859e+00 -3.907642541e+00 -4.159056379e+00 2.70 -3.033237655e+00 -3.848015156e+00 -4.103285374e+00 2.72 -2.984237415e+00 -3.785757296e+00 -4.045465591e+00 2.74 -2.930880915e+00 -3.721170660e+00 -3.986376778e+00 2.76 -2.866472874e+00 -3.654584741e+00 -3.926471226e+00 2.78 -2.785943701e+00 -3.586505115e+00 -3.865902953e+00 2.80 -2.685722848e+00 -3.517662227e+00 -3.804821595e+00 2.82 -2.563368107e+00 -3.448863186e+00 -3.743371048e+00 2.84 -2.417435337e+00 -3.380868779e+00 -3.681690591e+00 2.86 -2.247260341e+00 -3.314300547e+00 -3.619999861e+00 2.88 -2.052526968e+00 -3.249544480e+00 -3.558600629e+00 2.90 -1.833823852e+00 -3.186764518e+00 -3.497839682e+00 2.92 -1.596446622e+00 -3.125851835e+00 -3.438053505e+00 2.94 -1.473353188e+00 -3.066251210e+00 -3.379475567e+00 2.96 -1.385642258e+00 -3.007263970e+00 -3.322303309e+00 2.98 -1.299916711e+00 -2.946514967e+00 -3.266756177e+00 3.00 -1.216966502e+00 -2.880630658e+00 -3.212876043e+00 3.02 -1.137403848e+00 -2.806489986e+00 -3.158257724e+00 3.04 -1.061625429e+00 -2.721233490e+00 -3.099108464e+00 3.06 -9.898050739e-01 -2.622100075e+00 -3.031227447e+00 3.08 -9.219043331e-01 -2.506278068e+00 -2.950842430e+00 3.10 -8.577325708e-01 -2.370982267e+00 -2.854919487e+00 3.12 -7.970353984e-01 -2.213778151e+00 -2.741511798e+00 3.14 -7.394522375e-01 -2.033055812e+00 -2.609788732e+00 3.16 -6.846935298e-01 -1.827766381e+00 -2.459926864e+00 3.18 -6.326572021e-01 -1.598213407e+00 -2.292903868e+00 3.20 -5.833388854e-01 -1.392854500e+00 -2.109912626e+00 3.22 -5.367621156e-01 -1.310251711e+00 -1.912584048e+00 3.24 -4.929534763e-01 -1.230342348e+00 -1.705810570e+00 3.26 -4.518968037e-01 -1.153449409e+00 -1.557841193e+00 3.28 -4.135344665e-01 -1.079802205e+00 -1.468824209e+00 3.30 -3.777707185e-01 -1.009548053e+00 -1.381094330e+00 3.32 -3.444754466e-01 -9.427571856e-01 -1.295228982e+00 3.34 -3.134924445e-01 -8.794242301e-01 -1.211818445e+00 3.36 -2.846498388e-01 -8.194784292e-01 -1.131435466e+00 3.38 -2.577852718e-01 -7.627894229e-01 -1.054473877e+00 3.40 -2.327534262e-01 -7.092038673e-01 -9.811038029e-01 3.42 -2.094114934e-01 -6.586232100e-01 -9.114162112e-01 3.44 -1.876455029e-01 -6.109438698e-01 -8.454445703e-01 3.46 -1.673875030e-01 -5.660546060e-01 -7.831749885e-01 3.48 -1.485584361e-01 -5.238465734e-01 -7.245555532e-01 3.50 -1.310796208e-01 -4.842186734e-01 -6.695041922e-01 3.52 -1.148773643e-01 -4.470790340e-01 -6.179151773e-01 3.54 -9.988287764e-02 -4.123444136e-01 -5.696653670e-01 3.56 -8.603229151e-02 -3.799379438e-01 -5.246187297e-01 3.58 -7.326649688e-02 -3.497613557e-01 -4.826310255e-01 3.60 -6.153089288e-02 -3.216755104e-01 -4.435530274e-01 3.62 -5.077527166e-02 -2.955396892e-01 -4.072339293e-01 3.64 -4.095330913e-02 -2.712211668e-01 -3.735232707e-01 3.66 -3.202228084e-02 -2.486163895e-01 -3.422716482e-01 3.68 -2.394274229e-02 -2.276339651e-01 -3.133346225e-01 3.70 -1.667829838e-02 -2.081861599e-01 -2.865735663e-01 3.72 -1.019497810e-02 -1.901887533e-01 -2.618543677e-01 3.74 -4.460745705e-03 -1.735610792e-01 -2.390512939e-01 3.76 5.523790345e-04 -1.582257718e-01 -2.180477220e-01 3.78 4.862110197e-03 -1.441087053e-01 -1.987356399e-01 3.80 8.482456393e-03 -1.311386012e-01 -1.810138787e-01 3.82 1.142650512e-02 -1.192470069e-01 -1.647854754e-01 3.84 1.370667277e-02 -1.083680249e-01 -1.499543104e-01 3.86 1.533471772e-02 -9.843830703e-02 -1.364221967e-01 3.88 1.631989093e-02 -8.939824672e-02 -1.240879296e-01 3.90 1.668067679e-02 -8.119044886e-02 -1.128438993e-01 3.92 1.646819695e-02 -7.375899791e-02 -1.025835766e-01 3.94 1.574023686e-02 -6.705057153e-02 -9.322769919e-02 3.96 1.455496062e-02 -6.101572132e-02 -8.470462259e-02 3.98 1.297100360e-02 -5.560645650e-02 -7.694487980e-02 4.00 1.104756319e-02 -5.077584219e-02 -6.988316356e-02 4.02 8.844395700e-03 -4.647807229e-02 -6.345959738e-02 4.04 6.421819934e-03 -4.266821400e-02 -5.761971993e-02 4.06 3.840088642e-03 -3.930228431e-02 -5.231429690e-02 4.08 1.156690434e-03 -3.633701682e-02 -4.749836056e-02 4.10 -1.572073345e-03 -3.372996162e-02 -4.313037896e-02 4.12 -4.290237055e-03 -3.143916896e-02 -3.916899722e-02 4.14 -6.942569356e-03 -2.941914742e-02 -3.555898822e-02 4.16 -9.475199615e-03 -2.761828169e-02 -3.223938063e-02 4.18 -1.183649761e-02 -2.598475548e-02 -2.914999815e-02 4.20 -1.397928420e-02 -2.447141494e-02 -2.623795801e-02 4.22 -1.586822438e-02 -2.305488455e-02 -2.348623842e-02 4.24 -1.747631303e-02 -2.171996718e-02 -2.089033621e-02 4.26 -1.878472972e-02 -2.045170407e-02 -1.844624790e-02 4.28 -1.979308219e-02 -1.923540205e-02 -1.615043217e-02 4.30 -2.051907009e-02 -1.805664501e-02 -1.399970447e-02 4.32 -2.099173020e-02 -1.690144173e-02 -1.199122092e-02 4.34 -2.125067923e-02 -1.575636368e-02 -1.012241974e-02 4.36 -2.134416739e-02 -1.460867005e-02 -8.390840606e-03 4.38 -2.132499791e-02 -1.344671415e-02 -6.794237611e-03 4.40 -2.124482372e-02 -1.226024952e-02 -5.330404344e-03 4.42 -2.114713693e-02 -1.104091678e-02 -3.997145454e-03 4.44 -2.106002372e-02 -9.782893789e-03 -2.792301606e-03 4.46 -2.099016618e-02 -8.483515487e-03 -1.713669889e-03 4.48 -2.091956381e-02 -7.144092735e-03 -7.588648504e-04 4.50 -2.080575938e-02 -5.770697313e-03 7.450076458e-05 4.52 -2.059063260e-02 -4.375088662e-03 7.890174161e-04 4.54 -2.023836200e-02 -2.976617377e-03 1.386874764e-03 4.56 -1.972234901e-02 -1.602450515e-03 1.868397197e-03 4.58 -1.901685803e-02 -2.856615897e-04 2.233555752e-03 4.60 -1.810321502e-02 9.362050118e-04 2.482412354e-03 4.62 -1.697433188e-02 2.023063191e-03 2.615257328e-03 4.64 -1.563704598e-02 2.934985281e-03 2.632491321e-03 4.66 -1.411289126e-02 3.635734850e-03 2.534750712e-03 4.68 -1.243830280e-02 4.096396089e-03 2.322850647e-03 4.70 -1.066291370e-02 4.298888121e-03 1.997799336e-03 4.72 -8.845977412e-03 4.238596250e-03 1.560800611e-03 4.74 -7.053266455e-03 3.925754946e-03 1.013341501e-03 4.76 -5.346716119e-03 3.385278959e-03 3.573478464e-04 4.78 -3.762737329e-03 2.659561192e-03 -3.978580308e-04 4.80 -2.327253570e-03 1.798991729e-03 -1.235621884e-03 4.82 -1.061391982e-03 8.436979325e-04 -2.138763700e-03 4.84 2.003030577e-05 -1.667083820e-04 -3.089937344e-03 4.86 9.097878590e-04 -1.193719115e-03 -4.071446871e-03 4.88 1.608679546e-03 -2.202813756e-03 -5.065536172e-03 4.90 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