# 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 = Al3Fe # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 3.659810130e+02 nan nan 1.04 3.350247012e+02 nan nan 1.06 3.067865504e+02 nan nan 1.08 2.810197921e+02 nan nan 1.10 2.575078708e+02 3.847592579e+02 nan 1.12 2.360180030e+02 nan nan 1.14 2.163204303e+02 3.285085570e+02 3.709800587e+02 1.16 1.982294555e+02 3.033847458e+02 3.434914689e+02 1.18 1.815896949e+02 2.800821868e+02 3.181319808e+02 1.20 1.662590794e+02 2.584767005e+02 2.947116821e+02 1.22 1.521310924e+02 2.384504476e+02 2.730306511e+02 1.24 1.391071022e+02 2.198961065e+02 2.528505810e+02 1.26 1.270988481e+02 2.027206421e+02 2.340404949e+02 1.28 1.160241748e+02 1.868296455e+02 2.165071176e+02 1.30 1.058090690e+02 1.721179384e+02 2.001694309e+02 1.32 9.638825273e+01 1.584766311e+02 1.849523925e+02 1.34 8.770346897e+01 1.458265648e+02 1.707837914e+02 1.36 7.969882349e+01 1.340954874e+02 1.575961357e+02 1.38 7.232155713e+01 1.232168902e+02 1.453346979e+02 1.40 6.552273351e+01 1.131321288e+02 1.339513304e+02 1.42 5.927935530e+01 1.037875836e+02 1.233929233e+02 1.44 5.356354470e+01 9.513306537e+01 1.136027321e+02 1.46 4.832701443e+01 8.712011400e+01 1.045238824e+02 1.48 4.352827931e+01 7.970080426e+01 9.610150437e+01 1.50 3.913039547e+01 7.282910085e+01 8.827993676e+01 1.52 3.510002527e+01 6.646188233e+01 8.100481235e+01 1.54 3.140773127e+01 6.057193713e+01 7.423498579e+01 1.56 2.802885452e+01 5.514581181e+01 6.793442602e+01 1.58 2.494167639e+01 5.014922688e+01 6.207451658e+01 1.60 2.212676438e+01 4.554878285e+01 5.665332758e+01 1.62 1.956605900e+01 4.131410195e+01 5.164342889e+01 1.64 1.724293798e+01 3.741791481e+01 4.701573150e+01 1.66 1.514227725e+01 3.383582656e+01 4.274346254e+01 1.68 1.324915257e+01 3.054582611e+01 3.880094802e+01 1.70 1.154799276e+01 2.752793026e+01 3.516358240e+01 1.72 1.002245605e+01 2.476321817e+01 3.180864672e+01 1.74 8.650034401e+00 2.223309805e+01 2.871535674e+01 1.76 7.414327703e+00 1.991979589e+01 2.586478565e+01 1.78 6.302559985e+00 1.780646561e+01 2.323946090e+01 1.80 5.303007530e+00 1.587715173e+01 2.082365706e+01 1.82 4.404675979e+00 1.411632266e+01 1.860348497e+01 1.84 3.597206392e+00 1.250312908e+01 1.656647869e+01 1.86 2.870782567e+00 1.102141010e+01 1.470145647e+01 1.88 2.216095796e+00 9.661082854e+00 1.299828157e+01 1.90 1.618161974e+00 8.413704846e+00 1.144702178e+01 1.92 1.067899509e+00 7.271686008e+00 1.003731416e+01 1.94 5.619992537e-01 6.227719432e+00 8.759014581e+00 1.96 9.735151953e-02 5.274978004e+00 7.602914628e+00 1.98 -3.288948993e-01 4.407150179e+00 6.560000061e+00 2.00 -7.194645467e-01 3.618262815e+00 5.621144971e+00 2.02 -1.076959117e+00 2.902536462e+00 4.777409262e+00 2.04 -1.403917138e+00 2.254637892e+00 4.020070246e+00 2.06 -1.702780540e+00 1.669453097e+00 3.340599546e+00 2.08 -1.975927910e+00 1.141921784e+00 2.730537876e+00 2.10 -2.225387093e+00 6.670162009e-01 2.181738043e+00 2.12 -2.452539639e+00 2.342137076e-01 1.678634348e+00 2.14 -2.658120570e+00 -1.649275580e-01 1.209162558e+00 2.16 -2.842024188e+00 -5.326252373e-01 7.709350399e-01 2.18 -3.004809427e+00 -8.710201385e-01 3.619524291e-01 2.20 -3.147398446e+00 -1.182241260e+00 -1.950825362e-02 2.22 -3.271108321e+00 -1.468304685e+00 -3.751025257e-01 2.24 -3.377386439e+00 -1.731063498e+00 -7.064386250e-01 2.26 -3.467581908e+00 -1.972211836e+00 -1.015091148e+00 2.28 -3.543106746e+00 -2.193317773e+00 -1.302558091e+00 2.30 -3.605292036e+00 -2.395882084e+00 -1.570219662e+00 2.32 -3.655343224e+00 -2.581350064e+00 -1.819339720e+00 2.34 -3.694337254e+00 -2.751076902e+00 -2.051018375e+00 2.36 -3.723214521e+00 -2.905812142e+00 -2.265563327e+00 2.38 -3.742780198e+00 -3.045630950e+00 -2.462852887e+00 2.40 -3.753809027e+00 -3.170420475e+00 -2.642759562e+00 2.42 -3.757051858e+00 -3.280272612e+00 -2.805317046e+00 2.44 -3.753146862e+00 -3.375757765e+00 -2.951083417e+00 2.46 -3.742611747e+00 -3.457618709e+00 -3.080773610e+00 2.48 -3.725848997e+00 -3.526832963e+00 -3.195398462e+00 2.50 -3.703186752e+00 -3.584464316e+00 -3.296075782e+00 2.52 -3.674925575e+00 -3.631510511e+00 -3.383958538e+00 2.54 -3.641373306e+00 -3.668944499e+00 -3.460222051e+00 2.56 -3.602883166e+00 -3.697764149e+00 -3.525913356e+00 2.58 -3.559896248e+00 -3.718865119e+00 -3.581940308e+00 2.60 -3.512960491e+00 -3.733018854e+00 -3.629129008e+00 2.62 -3.462617743e+00 -3.740861746e+00 -3.668232560e+00 2.64 -3.409373857e+00 -3.742907846e+00 -3.699934667e+00 2.66 -3.353717477e+00 -3.739580184e+00 -3.724854953e+00 2.68 -3.296115023e+00 -3.731220256e+00 -3.743556675e+00 2.70 -3.237007577e+00 -3.718094468e+00 -3.756555940e+00 2.72 -3.176809421e+00 -3.700431621e+00 -3.764317207e+00 2.74 -3.115908276e+00 -3.678461232e+00 -3.767184296e+00 2.76 -3.054667595e+00 -3.652429149e+00 -3.765360251e+00 2.78 -2.993431051e+00 -3.622576469e+00 -3.758994069e+00 2.80 -2.932529034e+00 -3.589136667e+00 -3.748204959e+00 2.82 -2.872277089e+00 -3.552349673e+00 -3.733097806e+00 2.84 -2.812938215e+00 -3.512478137e+00 -3.713778171e+00 2.86 -2.754703148e+00 -3.469823447e+00 -3.690368966e+00 2.88 -2.697692533e+00 -3.424710556e+00 -3.663028773e+00 2.90 -2.641965031e+00 -3.377452844e+00 -3.631970609e+00 2.92 -2.587532689e+00 -3.328333218e+00 -3.597450948e+00 2.94 -2.534373030e+00 -3.277606551e+00 -3.559764523e+00 2.96 -2.482439017e+00 -3.225522184e+00 -3.519208049e+00 2.98 -2.431667979e+00 -3.172325173e+00 -3.476061703e+00 3.00 -2.381989095e+00 -3.118245075e+00 -3.430586392e+00 3.02 -2.333329258e+00 -3.063493391e+00 -3.383021239e+00 3.04 -2.285619174e+00 -3.008266944e+00 -3.333585825e+00 3.06 -2.238801998e+00 -2.952752685e+00 -3.282491988e+00 3.08 -2.192837121e+00 -2.897133571e+00 -3.229948800e+00 3.10 -2.147701206e+00 -2.841594335e+00 -3.176164744e+00 3.12 -2.103388435e+00 -2.786310949e+00 -3.121350718e+00 3.14 -2.059910329e+00 -2.731420091e+00 -3.065723900e+00 3.16 -2.017294457e+00 -2.677030038e+00 -3.009510814e+00 3.18 -1.975573209e+00 -2.623231643e+00 -2.952932198e+00 3.20 -1.934772691e+00 -2.570102033e+00 -2.896182318e+00 3.22 -1.894909152e+00 -2.517703074e+00 -2.839426722e+00 3.24 -1.855964698e+00 -2.466084092e+00 -2.782803524e+00 3.26 -1.817907080e+00 -2.415285185e+00 -2.726425855e+00 3.28 -1.780709007e+00 -2.365340343e+00 -2.670385201e+00 3.30 -1.744353669e+00 -2.316280185e+00 -2.614755262e+00 3.32 -1.708826803e+00 -2.268134094e+00 -2.559595927e+00 3.34 -1.674114849e+00 -2.220931696e+00 -2.504957004e+00 3.36 -1.640204550e+00 -2.174703666e+00 -2.450881416e+00 3.38 -1.607082395e+00 -2.129481950e+00 -2.397407768e+00 3.40 -1.574735334e+00 -2.085300282e+00 -2.344575140e+00 3.42 -1.543152664e+00 -2.042194974e+00 -2.292429554e+00 3.44 -1.512325917e+00 -2.000204715e+00 -2.241025743e+00 3.46 -1.482248199e+00 -1.959369472e+00 -2.190427346e+00 3.48 -1.452913401e+00 -1.919722243e+00 -2.140706565e+00 3.50 -1.424315281e+00 -1.881279883e+00 -2.091943423e+00 3.52 -1.396446465e+00 -1.844042012e+00 -2.044224822e+00 3.54 -1.369297353e+00 -1.807992101e+00 -1.997643404e+00 3.56 -1.342854958e+00 -1.773103470e+00 -1.952292993e+00 3.58 -1.317101696e+00 -1.739347076e+00 -1.908258129e+00 3.60 -1.292014133e+00 -1.706692215e+00 -1.865607556e+00 3.62 -1.267562410e+00 -1.675090194e+00 -1.824376358e+00 3.64 -1.243714283e+00 -1.644485592e+00 -1.784582515e+00 3.66 -1.220438480e+00 -1.614823987e+00 -1.746237553e+00 3.68 -1.197705194e+00 -1.586055975e+00 -1.709351782e+00 3.70 -1.175491838e+00 -1.558134729e+00 -1.673929969e+00 3.72 -1.153781994e+00 -1.531014992e+00 -1.639969264e+00 3.74 -1.132559497e+00 -1.504653539e+00 -1.607459443e+00 3.76 -1.111808251e+00 -1.479009528e+00 -1.576383101e+00 3.78 -1.091512210e+00 -1.454044769e+00 -1.546715779e+00 3.80 -1.071655399e+00 -1.429723878e+00 -1.518426052e+00 3.82 -1.052221998e+00 -1.406014356e+00 -1.491475536e+00 3.84 -1.033196430e+00 -1.382886575e+00 -1.465818862e+00 3.86 -1.014563443e+00 -1.360313694e+00 -1.441403580e+00 3.88 -9.963081978e-01 -1.338271497e+00 -1.418170036e+00 3.90 -9.784163558e-01 -1.316738174e+00 -1.396051259e+00 3.92 -9.608741619e-01 -1.295694041e+00 -1.374974933e+00 3.94 -9.436685247e-01 -1.275121217e+00 -1.354867350e+00 3.96 -9.267870931e-01 -1.255003247e+00 -1.335654641e+00 3.98 -9.102183297e-01 -1.235324701e+00 -1.317263296e+00 4.00 -8.939515708e-01 -1.216070740e+00 -1.299620645e+00 4.02 -8.779768182e-01 -1.197226733e+00 -1.282655293e+00 4.04 -8.622841552e-01 -1.178777714e+00 -1.266297503e+00 4.06 -8.468635983e-01 -1.160707822e+00 -1.250479536e+00 4.08 -8.317050944e-01 -1.142999799e+00 -1.235135931e+00 4.10 -8.167985432e-01 -1.125634481e+00 -1.220203764e+00 4.12 -8.021337949e-01 -1.108591026e+00 -1.205623847e+00 4.14 -7.877007675e-01 -1.091849306e+00 -1.191345752e+00 4.16 -7.734895284e-01 -1.075388872e+00 -1.177323702e+00 4.18 -7.594901520e-01 -1.059189598e+00 -1.163514370e+00 4.20 -7.456927315e-01 -1.043231987e+00 -1.149876995e+00 4.22 -7.320873983e-01 -1.027497265e+00 -1.136373483e+00 4.24 -7.186644423e-01 -1.011967481e+00 -1.122968494e+00 4.26 -7.054146835e-01 -9.966256030e-01 -1.109629494e+00 4.28 -6.923291776e-01 -9.814556015e-01 -1.096326790e+00 4.30 -6.793990708e-01 -9.664425405e-01 -1.083033554e+00 4.32 -6.666156503e-01 -9.515726383e-01 -1.069725821e+00 4.34 -6.539703934e-01 -9.368331017e-01 -1.056382467e+00 4.36 -6.414550105e-01 -9.222118855e-01 -1.042985183e+00 4.38 -6.290614938e-01 -9.076976918e-01 -1.029518422e+00 4.40 -6.167821561e-01 -8.932799965e-01 -1.015969340e+00 4.42 -6.046096712e-01 -8.789490773e-01 -1.002327722e+00 4.44 -5.925371133e-01 -8.646960325e-01 -9.885858994e-01 4.46 -5.805579915e-01 -8.505128088e-01 -9.747386539e-01 4.48 -5.686662814e-01 -8.363922166e-01 -9.607831200e-01 4.50 -5.568564435e-01 -8.223279461e-01 -9.467186702e-01 4.52 -5.451234468e-01 -8.083145891e-01 -9.325468052e-01 4.54 -5.334628095e-01 -7.943476047e-01 -9.182709261e-01 4.56 -5.218706219e-01 -7.804232150e-01 -9.038958486e-01 4.58 -5.103435013e-01 -7.665383520e-01 -8.894274965e-01 4.60 -4.988786292e-01 -7.526906431e-01 -8.748727195e-01 4.62 -4.874738415e-01 -7.388784127e-01 -8.602391495e-01 4.64 -4.761274695e-01 -7.251007287e-01 -8.455351105e-01 4.66 -4.648384409e-01 -7.113573080e-01 -8.307693370e-01 4.68 -4.536063382e-01 -6.976484667e-01 -8.159507569e-01 4.70 -4.424311185e-01 -6.839750982e-01 -8.010883226e-01 4.72 -4.313135554e-01 -6.703386437e-01 -7.861908384e-01 4.74 -4.202546294e-01 -6.567411140e-01 -7.712668740e-01 4.76 -4.092562073e-01 -6.431852167e-01 -7.563248416e-01 4.78 -3.983202212e-01 -6.296741521e-01 -7.413726525e-01 4.80 -3.874495130e-01 -6.162115101e-01 -7.264180611e-01 4.82 -3.766469963e-01 -6.028012409e-01 -7.114690775e-01 4.84 -3.659162575e-01 -5.894476323e-01 -6.965339609e-01 4.86 -3.552612754e-01 -5.761552852e-01 -6.816211686e-01 4.88 -3.446858211e-01 -5.629290778e-01 -6.667393191e-01 4.90 -3.341946790e-01 -5.497741112e-01 -6.518971450e-01 4.92 -3.237927711e-01 -5.366957066e-01 -6.371034533e-01 4.94 -3.134851430e-01 -5.236994055e-01 -6.223670885e-01 4.96 -3.032777491e-01 -5.107908481e-01 -6.076968922e-01 4.98 -2.931758841e-01 -4.979758006e-01 -5.931016679e-01 5.00 -2.831835785e-01 -4.852601951e-01 -5.785901487e-01 5.02 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