# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Hayakawa-S-Xu-H--Fe-Ni-Al # implementation = 2024--Hayakawa-S--Fe-Ni-Al--LAMMPS--ipr1 # composition = AlNi # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan 8.116158905e+02 8.116158905e+02 nan nan 0.80 nan nan nan nan nan nan 7.276239532e+02 7.276239532e+02 nan nan 0.82 nan nan nan nan nan nan 6.529123992e+02 6.529123992e+02 nan nan 0.84 nan nan nan nan nan nan 5.863576735e+02 5.863576735e+02 nan nan 0.86 nan nan nan nan nan nan 5.268216245e+02 5.268216245e+02 nan nan 0.88 nan nan nan nan 4.769713684e+02 4.769713684e+02 4.735226687e+02 4.735226687e+02 nan nan 0.90 nan nan nan nan 4.280499179e+02 4.280499179e+02 4.258557119e+02 4.258557119e+02 nan nan 0.92 nan nan nan nan 3.842164894e+02 3.842164894e+02 3.832130992e+02 3.832130992e+02 nan nan 0.94 nan nan nan nan 3.451078001e+02 3.451078001e+02 3.450951340e+02 3.450951340e+02 nan nan 0.96 nan nan nan nan 3.104088296e+02 3.104088296e+02 3.111618954e+02 3.111618954e+02 nan nan 0.98 nan nan nan nan 2.797961741e+02 2.797961741e+02 2.810821451e+02 2.810821451e+02 nan nan 1.00 4.465984014e+02 4.465984014e+02 nan nan 2.529216693e+02 2.529216693e+02 2.545191551e+02 2.545191551e+02 nan nan 1.02 4.053643733e+02 4.053643733e+02 nan nan 2.294154902e+02 2.294154902e+02 2.311275659e+02 2.311275659e+02 nan nan 1.04 3.681974246e+02 3.681974246e+02 nan nan 2.088969782e+02 2.088969782e+02 2.105596822e+02 2.105596822e+02 nan nan 1.06 3.347887948e+02 3.347887948e+02 nan nan 1.909853947e+02 1.909853947e+02 1.924740771e+02 1.924740771e+02 nan nan 1.08 3.048245697e+02 3.048245697e+02 nan nan 1.753128299e+02 1.753128299e+02 1.765436188e+02 1.765436188e+02 nan nan 1.10 2.780212076e+02 2.780212076e+02 nan nan 1.615359850e+02 1.615359850e+02 1.624640325e+02 1.624640325e+02 nan nan 1.12 2.543572072e+02 2.543572072e+02 nan nan 1.494065246e+02 1.494065246e+02 1.500611153e+02 1.500611153e+02 nan nan 1.14 2.337106100e+02 2.337106100e+02 3.449718875e+02 3.449718875e+02 1.388076070e+02 1.388076070e+02 1.392370451e+02 1.392370451e+02 3.768976405e+02 3.768976405e+02 1.16 2.156789097e+02 2.156789097e+02 3.198332254e+02 3.198332254e+02 1.295119729e+02 1.295119729e+02 1.297630134e+02 1.297630134e+02 3.494153242e+02 3.494153242e+02 1.18 1.998985490e+02 1.998985490e+02 2.972687681e+02 2.972687681e+02 1.210285535e+02 1.210285535e+02 1.211192203e+02 1.211192203e+02 3.249792893e+02 3.249792893e+02 1.20 1.860431593e+02 1.860431593e+02 2.769570962e+02 2.769570962e+02 1.125659151e+02 1.125659151e+02 1.125393068e+02 1.125393068e+02 3.030506711e+02 3.030506711e+02 1.22 1.738120475e+02 1.738120475e+02 2.586168206e+02 2.586168206e+02 1.044385223e+02 1.044385223e+02 1.043426133e+02 1.043426133e+02 2.831573192e+02 2.831573192e+02 1.24 1.628747379e+02 1.628747379e+02 2.420011879e+02 2.420011879e+02 9.690610709e+01 9.690610709e+01 9.677980453e+01 9.677980453e+01 2.650460213e+02 2.650460213e+02 1.26 1.530293462e+02 1.530293462e+02 2.268926873e+02 2.268926873e+02 9.008321072e+01 9.008321072e+01 8.995361391e+01 8.995361391e+01 2.484793880e+02 2.484793880e+02 1.28 1.441247144e+02 1.441247144e+02 2.131008961e+02 2.131008961e+02 8.389360999e+01 8.389360999e+01 8.377249629e+01 8.377249629e+01 2.332744821e+02 2.332744821e+02 1.30 1.360384193e+02 1.360384193e+02 2.004493196e+02 2.004493196e+02 7.823651388e+01 7.823651388e+01 7.812684871e+01 7.812684871e+01 2.192720664e+02 2.192720664e+02 1.32 1.286782490e+02 1.286782490e+02 1.887660172e+02 1.887660172e+02 7.300934458e+01 7.300934458e+01 7.291497463e+01 7.291497463e+01 2.063305261e+02 2.063305261e+02 1.34 1.219396403e+02 1.219396403e+02 1.779346882e+02 1.779346882e+02 6.815963271e+01 6.815963271e+01 6.808472017e+01 6.808472017e+01 1.943245831e+02 1.943245831e+02 1.36 1.155239418e+02 1.155239418e+02 1.678559373e+02 1.678559373e+02 6.364526278e+01 6.364526278e+01 6.359280445e+01 6.359280445e+01 1.831447802e+02 1.831447802e+02 1.38 1.088340858e+02 1.088340858e+02 1.584424833e+02 1.584424833e+02 5.942996567e+01 5.942996567e+01 5.940085455e+01 5.940085455e+01 1.726955046e+02 1.726955046e+02 1.40 1.021031111e+02 1.021031111e+02 1.496167724e+02 1.496167724e+02 5.548121664e+01 5.548121664e+01 5.547398704e+01 5.547398704e+01 1.628925305e+02 1.628925305e+02 1.42 9.554649517e+01 9.554649517e+01 1.413208920e+02 1.413208920e+02 5.176992335e+01 5.176992335e+01 5.178075040e+01 5.178075040e+01 1.536619136e+02 1.536619136e+02 1.44 8.931051275e+01 8.931051275e+01 1.335096923e+02 1.335096923e+02 4.826997655e+01 4.826997655e+01 4.829323534e+01 4.829323534e+01 1.449436879e+02 1.449436879e+02 1.46 8.342387036e+01 8.342387036e+01 1.261238455e+02 1.261238455e+02 4.495773511e+01 4.495773511e+01 4.498729497e+01 4.498729497e+01 1.366910109e+02 1.366910109e+02 1.48 7.784065496e+01 7.784065496e+01 1.190023408e+02 1.190023408e+02 4.181179414e+01 4.181179414e+01 4.184230090e+01 4.184230090e+01 1.288510832e+02 1.288510832e+02 1.50 7.251166741e+01 7.251166741e+01 1.115908797e+02 1.115908797e+02 3.881315247e+01 3.881315247e+01 3.884056236e+01 3.884056236e+01 1.213588703e+02 1.213588703e+02 1.52 6.738524521e+01 6.738524521e+01 1.040374266e+02 1.040374266e+02 3.594600760e+01 3.594600760e+01 3.596726156e+01 3.596726156e+01 1.136869555e+02 1.136869555e+02 1.54 6.244465969e+01 6.244465969e+01 9.654717848e+01 9.654717848e+01 3.319796937e+01 3.319796937e+01 3.321050618e+01 3.321050618e+01 1.058233165e+02 1.058233165e+02 1.56 5.767931502e+01 5.767931502e+01 8.927488341e+01 8.927488341e+01 3.055951106e+01 3.055951106e+01 3.056109371e+01 3.056109371e+01 9.798366727e+01 9.798366727e+01 1.58 5.308242617e+01 5.308242617e+01 8.231888504e+01 8.231888504e+01 2.802344646e+01 2.802344646e+01 2.801221923e+01 2.801221923e+01 9.033098044e+01 9.033098044e+01 1.60 4.864998419e+01 4.864998419e+01 7.567814945e+01 7.567814945e+01 2.558468390e+01 2.558468390e+01 2.555937674e+01 2.555937674e+01 8.298984221e+01 8.298984221e+01 1.62 4.438111649e+01 4.438111649e+01 6.933774000e+01 6.933774000e+01 2.324055931e+01 2.324055931e+01 2.320056535e+01 2.320056535e+01 7.599553184e+01 7.599553184e+01 1.64 4.027829772e+01 4.027829772e+01 6.328872435e+01 6.328872435e+01 2.099071935e+01 2.099071935e+01 2.093583137e+01 2.093583137e+01 6.933806757e+01 6.933806757e+01 1.66 3.634646873e+01 3.634646873e+01 5.752720588e+01 5.752720588e+01 1.883640931e+01 1.883640931e+01 1.876657721e+01 1.876657721e+01 6.301111024e+01 6.301111024e+01 1.68 3.259180454e+01 3.259180454e+01 5.205257404e+01 5.205257404e+01 1.677985012e+01 1.677985012e+01 1.669515393e+01 1.669515393e+01 5.701164915e+01 5.701164915e+01 1.70 2.902107498e+01 2.902107498e+01 4.686620152e+01 4.686620152e+01 1.482397811e+01 1.482397811e+01 1.472477175e+01 1.472477175e+01 5.133916311e+01 5.133916311e+01 1.72 2.564109399e+01 2.564109399e+01 4.197043656e+01 4.197043656e+01 1.297211321e+01 1.297211321e+01 1.285923814e+01 1.285923814e+01 4.599442682e+01 4.599442682e+01 1.74 2.245813967e+01 2.245813967e+01 3.736765384e+01 3.736765384e+01 1.122758841e+01 1.122758841e+01 1.110255674e+01 1.110255674e+01 4.097830883e+01 4.097830883e+01 1.76 1.947759669e+01 1.947759669e+01 3.305994248e+01 3.305994248e+01 9.593542630e+00 9.593542630e+00 9.458526906e+00 9.458526906e+00 3.629100054e+01 3.629100054e+01 1.78 1.670372283e+01 1.670372283e+01 2.904911702e+01 2.904911702e+01 8.072708988e+00 8.072708988e+00 7.930281974e+00 7.930281974e+00 3.193169821e+01 3.193169821e+01 1.80 1.413931925e+01 1.413931925e+01 2.533604994e+01 2.533604994e+01 6.667123529e+00 6.667123529e+00 6.519975931e+00 6.519975931e+00 2.789857807e+01 2.789857807e+01 1.82 1.178544788e+01 1.178544788e+01 2.191976593e+01 2.191976593e+01 5.377768473e+00 5.377768473e+00 5.228589867e+00 5.228589867e+00 2.418863999e+01 2.418863999e+01 1.84 9.641309969e+00 9.641309969e+00 1.879011353e+01 1.879011353e+01 4.204305099e+00 4.204305099e+00 4.055765904e+00 4.055765904e+00 2.079719527e+01 2.079719527e+01 1.86 7.704412356e+00 7.704412356e+00 1.593776484e+01 1.593776484e+01 3.145024352e+00 3.145024352e+00 2.999752625e+00 2.999752625e+00 1.771734983e+01 1.771734983e+01 1.88 5.970572602e+00 5.970572602e+00 1.335654558e+01 1.335654558e+01 2.196968607e+00 2.196968607e+00 2.057497119e+00 2.057497119e+00 1.493983700e+01 1.493983700e+01 1.90 4.433622645e+00 4.433622645e+00 1.103729419e+01 1.103729419e+01 1.356009854e+00 1.356009854e+00 1.224759741e+00 1.224759741e+00 1.245293311e+01 1.245293311e+01 1.92 3.085251680e+00 3.085251680e+00 8.968107087e+00 8.968107087e+00 6.168949461e-01 6.168949461e-01 4.961659137e-01 4.961659137e-01 1.024258420e+01 1.024258420e+01 1.94 1.915226501e+00 1.915226501e+00 7.134965867e+00 7.134965867e+00 -2.655864405e-02 -2.655864405e-02 -1.346545520e-01 -1.346545520e-01 8.292570685e+00 8.292570685e+00 1.96 9.117488478e-01 9.117488478e-01 5.522562248e+00 5.522562248e+00 -5.810908831e-01 -5.810908831e-01 -6.747668587e-01 -6.747668587e-01 6.584903318e+00 6.584903318e+00 1.98 6.176855933e-02 6.176855933e-02 4.114722483e+00 4.114722483e+00 -1.053788763e+00 -1.053788763e+00 -1.131717228e+00 -1.131717228e+00 5.100364587e+00 5.100364587e+00 2.00 -6.485412531e-01 -6.485412531e-01 2.894683087e+00 2.894683087e+00 -1.451941309e+00 -1.451941309e+00 -1.513356040e+00 -1.513356040e+00 3.819105523e+00 3.819105523e+00 2.02 -1.233271859e+00 -1.233271859e+00 1.845304521e+00 1.845304521e+00 -1.782987136e+00 -1.782987136e+00 -1.827691427e+00 -1.827691427e+00 2.721157854e+00 2.721157854e+00 2.04 -1.706479167e+00 -1.706479167e+00 9.494602453e-01 9.494602453e-01 -2.054359731e+00 -2.054359731e+00 -2.082662978e+00 -2.082662978e+00 1.784709527e+00 1.784709527e+00 2.06 -2.081948343e+00 -2.081948343e+00 1.903153543e-01 1.903153543e-01 -2.273290623e+00 -2.273290623e+00 -2.285929029e+00 -2.285929029e+00 9.871972042e-01 9.871972042e-01 2.08 -2.373059025e+00 -2.373059025e+00 -4.484028680e-01 -4.484028680e-01 -2.446619410e+00 -2.446619410e+00 -2.444680103e+00 -2.444680103e+00 3.117201223e-01 3.117201223e-01 2.10 -2.592598637e+00 -2.592598637e+00 -9.821336614e-01 -9.821336614e-01 -2.580677686e+00 -2.580677686e+00 -2.565590109e+00 -2.565590109e+00 -2.576125273e-01 -2.576125273e-01 2.12 -2.767209883e+00 -2.767209883e+00 -1.444759113e+00 -1.444759113e+00 -2.691048183e+00 -2.691048183e+00 -2.665422483e+00 -2.665422483e+00 -7.551341358e-01 -7.551341358e-01 2.14 -2.917742444e+00 -2.917742444e+00 -1.862449803e+00 -1.862449803e+00 -2.789557960e+00 -2.789557960e+00 -2.754878932e+00 -2.754878932e+00 -1.207415455e+00 -1.207415455e+00 2.16 -3.047545279e+00 -3.047545279e+00 -2.238244441e+00 -2.238244441e+00 -2.876587936e+00 -2.876587936e+00 -2.834392589e+00 -2.834392589e+00 -1.617734497e+00 -1.617734497e+00 2.18 -3.159703642e+00 -3.159703642e+00 -2.575125695e+00 -2.575125695e+00 -2.952620884e+00 -2.952620884e+00 -2.904409012e+00 -2.904409012e+00 -1.989070758e+00 -1.989070758e+00 2.20 -3.257036728e+00 -3.257036728e+00 -2.875993979e+00 -2.875993979e+00 -3.018218778e+00 -3.018218778e+00 -2.965408315e+00 -2.965408315e+00 -2.324116563e+00 -2.324116563e+00 2.22 -3.341975322e+00 -3.341975322e+00 -3.143529269e+00 -3.143529269e+00 -3.073934918e+00 -3.073934918e+00 -3.017869721e+00 -3.017869721e+00 -2.625342890e+00 -2.625342890e+00 2.24 -3.416503954e+00 -3.416503954e+00 -3.380169668e+00 -3.380169668e+00 -3.120295035e+00 -3.120295035e+00 -3.062264022e+00 -3.062264022e+00 -2.895073257e+00 -2.895073257e+00 2.26 -3.482182126e+00 -3.482182126e+00 -3.588127684e+00 -3.588127684e+00 -3.157801865e+00 -3.157801865e+00 -3.099049187e+00 -3.099049187e+00 -3.135514126e+00 -3.135514126e+00 2.28 -3.540235946e+00 -3.540235946e+00 -3.769451649e+00 -3.769451649e+00 -3.186952503e+00 -3.186952503e+00 -3.128671028e+00 -3.128671028e+00 -3.348761392e+00 -3.348761392e+00 2.30 -3.591677629e+00 -3.591677629e+00 -3.926106832e+00 -3.926106832e+00 -3.208238853e+00 -3.208238853e+00 -3.151548063e+00 -3.151548063e+00 -3.536812369e+00 -3.536812369e+00 2.32 -3.637336808e+00 -3.637336808e+00 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