# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-C--LAMMPS--ipr2 # composition = FeTi3 # 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 4.193366493e+02 nan nan 0.90 3.920793805e+02 nan nan 0.92 3.664957865e+02 nan nan 0.94 3.424858616e+02 nan nan 0.96 3.199554769e+02 4.124334050e+02 nan 0.98 2.988160392e+02 3.873607230e+02 4.078566213e+02 1.00 2.789841697e+02 3.637370515e+02 3.841217043e+02 1.02 2.603814012e+02 3.414803336e+02 3.616941058e+02 1.04 2.429338926e+02 3.205131127e+02 3.405036099e+02 1.06 2.265721597e+02 3.007622765e+02 3.204837145e+02 1.08 2.112308216e+02 2.821588147e+02 3.015714378e+02 1.10 1.968483616e+02 2.646375907e+02 2.837071339e+02 1.12 1.833669020e+02 2.481371257e+02 2.668343184e+02 1.14 1.707319919e+02 2.325993946e+02 2.508995028e+02 1.16 1.588924066e+02 2.179696337e+02 2.358520378e+02 1.18 1.477999598e+02 2.041961581e+02 2.216439643e+02 1.20 1.374093254e+02 1.912301907e+02 2.082298722e+02 1.22 1.276778704e+02 1.790256991e+02 1.955667670e+02 1.24 1.185654970e+02 1.675392426e+02 1.836139425e+02 1.26 1.100344941e+02 1.567298274e+02 1.723328608e+02 1.28 1.020493975e+02 1.465587698e+02 1.616870385e+02 1.30 9.457685750e+01 1.369895669e+02 1.516419379e+02 1.32 8.758551536e+01 1.279877748e+02 1.421648654e+02 1.34 8.104588570e+01 1.195208930e+02 1.332248736e+02 1.36 7.493024655e+01 1.115582562e+02 1.247926697e+02 1.38 6.921253542e+01 1.040709310e+02 1.168405283e+02 1.40 6.386825160e+01 9.703161892e+01 1.093422080e+02 1.42 5.887436396e+01 9.041456512e+01 1.022728736e+02 1.44 5.420922428e+01 8.419547149e+01 9.560902187e+01 1.46 4.985248549e+01 7.835141511e+01 8.932841046e+01 1.48 4.578502484e+01 7.286077105e+01 8.340999172e+01 1.50 4.198887139e+01 6.770313948e+01 7.783384917e+01 1.52 3.844713785e+01 6.285927690e+01 7.258113762e+01 1.54 3.514395633e+01 5.831103121e+01 6.763402631e+01 1.56 3.206441788e+01 5.404128034e+01 6.297564516e+01 1.58 2.919451559e+01 5.003387433e+01 5.859003364e+01 1.60 2.652109100e+01 4.627358070e+01 5.446209247e+01 1.62 2.403178360e+01 4.274603278e+01 5.057753787e+01 1.64 2.171498337e+01 3.943768101e+01 4.692285808e+01 1.66 1.955978612e+01 3.633574694e+01 4.348527234e+01 1.68 1.755595133e+01 3.342817974e+01 4.025269184e+01 1.70 1.569386262e+01 3.070361524e+01 3.721368289e+01 1.72 1.396449042e+01 2.815133722e+01 3.435743194e+01 1.74 1.235935694e+01 2.576124085e+01 3.167371245e+01 1.76 1.087050313e+01 2.352379820e+01 2.915285358e+01 1.78 9.490457628e+00 2.143002566e+01 2.678571040e+01 1.80 8.212207506e+00 1.947145323e+01 2.456363578e+01 1.82 7.029170799e+00 1.764009549e+01 2.247845375e+01 1.84 5.935170608e+00 1.592842423e+01 2.052243426e+01 1.86 4.924410754e+00 1.432934259e+01 1.868826923e+01 1.88 3.991452870e+00 1.283616063e+01 1.696904993e+01 1.90 3.131194851e+00 1.144257236e+01 1.535824554e+01 1.92 2.338850596e+00 1.014263397e+01 1.384968284e+01 1.94 1.609930923e+00 8.930743321e+00 1.243752697e+01 1.96 9.402256395e-01 7.801620595e+00 1.111626324e+01 1.98 3.257866752e-01 6.750290011e+00 9.880679875e+00 2.00 -2.370877841e-01 5.772062587e+00 8.725851681e+00 2.02 -7.518682202e-01 4.862519876e+00 7.647124619e+00 2.04 -1.221807813e+00 4.017498598e+00 6.640101148e+00 2.06 -1.649955640e+00 3.233076153e+00 5.700626378e+00 2.08 -2.039169075e+00 2.505556944e+00 4.824774951e+00 2.10 -2.392125462e+00 1.831459474e+00 4.008838629e+00 2.12 -2.711333083e+00 1.207504173e+00 3.249314546e+00 2.14 -2.999141470e+00 6.306019019e-01 2.542894073e+00 2.16 -3.257751097e+00 9.784311220e-02 1.886452290e+00 2.18 -3.489222499e+00 -3.935123823e-01 1.277038019e+00 2.20 -3.695484836e+00 -8.460450575e-01 7.118643929e-01 2.22 -3.878343947e+00 -1.262184786e+00 1.882999247e-01 2.24 -4.039489917e+00 -1.644219429e+00 -2.961399450e-01 2.26 -4.180504192e+00 -1.994302948e+00 -7.438008446e-01 2.28 -4.302866264e+00 -2.314463046e+00 -1.156897040e+00 2.30 -4.407959955e+00 -2.606608387e+00 -1.537518591e+00 2.32 -4.497079317e+00 -2.872535401e+00 -1.887638135e+00 2.34 -4.571434181e+00 -3.113934709e+00 -2.209117298e+00 2.36 -4.632155370e+00 -3.332397181e+00 -2.503712760e+00 2.38 -4.680299594e+00 -3.529419650e+00 -2.773081999e+00 2.40 -4.716854053e+00 -3.706410299e+00 -3.018788718e+00 2.42 -4.742740755e+00 -3.864693756e+00 -3.242307988e+00 2.44 -4.758820577e+00 -4.005515883e+00 -3.445031109e+00 2.46 -4.765897080e+00 -4.130048306e+00 -3.628270208e+00 2.48 -4.764720087e+00 -4.239392682e+00 -3.793262590e+00 2.50 -4.755989050e+00 -4.334584720e+00 -3.941174853e+00 2.52 -4.740356205e+00 -4.416597989e+00 -4.073106781e+00 2.54 -4.718429542e+00 -4.486347487e+00 -4.190095027e+00 2.56 -4.690775586e+00 -4.544693030e+00 -4.293116597e+00 2.58 -4.657922016e+00 -4.592442430e+00 -4.383092139e+00 2.60 -4.620360118e+00 -4.630354502e+00 -4.460889064e+00 2.62 -4.578547091e+00 -4.659141900e+00 -4.527324487e+00 2.64 -4.532908209e+00 -4.679473787e+00 -4.583168018e+00 2.66 -4.483838854e+00 -4.691978355e+00 -4.629144395e+00 2.68 -4.431706421e+00 -4.697245202e+00 -4.665935973e+00 2.70 -4.376852107e+00 -4.695827572e+00 -4.694185080e+00 2.72 -4.319592590e+00 -4.688244471e+00 -4.714496251e+00 2.74 -4.260221605e+00 -4.674982659e+00 -4.727438326e+00 2.76 -4.199011422e+00 -4.656498525e+00 -4.733546444e+00 2.78 -4.136214233e+00 -4.633219862e+00 -4.733323929e+00 2.80 -4.072063450e+00 -4.605547540e+00 -4.727244062e+00 2.82 -4.006774933e+00 -4.573857076e+00 -4.715751773e+00 2.84 -3.940548125e+00 -4.538500119e+00 -4.699265224e+00 2.86 -3.873567134e+00 -4.499805857e+00 -4.678177314e+00 2.88 -3.806001736e+00 -4.458082327e+00 -4.652857102e+00 2.90 -3.738008319e+00 -4.413617666e+00 -4.623651150e+00 2.92 -3.669730770e+00 -4.366681282e+00 -4.590884789e+00 2.94 -3.601301303e+00 -4.317524960e+00 -4.554863322e+00 2.96 -3.532841239e+00 -4.266383904e+00 -4.515873156e+00 2.98 -3.464461734e+00 -4.213477718e+00 -4.474182876e+00 3.00 -3.396264464e+00 -4.159011335e+00 -4.430044254e+00 3.02 -3.328342263e+00 -4.103175888e+00 -4.383693206e+00 3.04 -3.260779726e+00 -4.046149533e+00 -4.335350701e+00 3.06 -3.193653769e+00 -3.988098226e+00 -4.285223609e+00 3.08 -3.127034158e+00 -3.929176449e+00 -4.233505509e+00 3.10 -3.060983999e+00 -3.869527903e+00 -4.180377455e+00 3.12 -2.995560205e+00 -3.809286158e+00 -4.126008693e+00 3.14 -2.930813924e+00 -3.748575258e+00 -4.070557342e+00 3.16 -2.866790948e+00 -3.687510304e+00 -4.014171037e+00 3.18 -2.803532089e+00 -3.626197994e+00 -3.956987536e+00 3.20 -2.741073534e+00 -3.564737132e+00 -3.899135291e+00 3.22 -2.679447183e+00 -3.503219116e+00 -3.840733995e+00 3.24 -2.618680950e+00 -3.441728385e+00 -3.781895087e+00 3.26 -2.558799063e+00 -3.380342853e+00 -3.722722238e+00 3.28 -2.499822332e+00 -3.319134307e+00 -3.663311809e+00 3.30 -2.441768401e+00 -3.258168787e+00 -3.603753275e+00 3.32 -2.384651989e+00 -3.197506949e+00 -3.544129640e+00 3.34 -2.328485115e+00 -3.137204392e+00 -3.484517813e+00 3.36 -2.273277297e+00 -3.077311983e+00 -3.424988976e+00 3.38 -2.219035756e+00 -3.017876151e+00 -3.365608923e+00 3.40 -2.165765589e+00 -2.958939170e+00 -3.306438382e+00 3.42 -2.113469946e+00 -2.900539423e+00 -3.247533324e+00 3.44 -2.062150182e+00 -2.842711652e+00 -3.188945244e+00 3.46 -2.011806005e+00 -2.785487188e+00 -3.130721440e+00 3.48 -1.962435620e+00 -2.728894178e+00 -3.072905262e+00 3.50 -1.914035849e+00 -2.672957789e+00 -3.015536359e+00 3.52 -1.866602257e+00 -2.617700405e+00 -2.958650902e+00 3.54 -1.820129260e+00 -2.563141807e+00 -2.902281804e+00 3.56 -1.774610231e+00 -2.509299352e+00 -2.846458920e+00 3.58 -1.730037598e+00 -2.456188133e+00 -2.791209238e+00 3.60 -1.686402929e+00 -2.403821130e+00 -2.736557060e+00 3.62 -1.643697024e+00 -2.352209356e+00 -2.682524173e+00 3.64 -1.601909986e+00 -2.301361993e+00 -2.629130009e+00 3.66 -1.561031297e+00 -2.251286520e+00 -2.576391797e+00 3.68 -1.521049886e+00 -2.201988829e+00 -2.524324701e+00 3.70 -1.481954189e+00 -2.153473341e+00 -2.472941963e+00 3.72 -1.443732213e+00 -2.105743110e+00 -2.422255020e+00 3.74 -1.406371581e+00 -2.058799925e+00 -2.372273632e+00 3.76 -1.369859592e+00 -2.012644397e+00 -2.323005987e+00 3.78 -1.334183260e+00 -1.967276056e+00 -2.274458815e+00 3.80 -1.299329361e+00 -1.922693426e+00 -2.226637478e+00 3.82 -1.265284470e+00 -1.878894104e+00 -2.179546074e+00 3.84 -1.232034844e+00 -1.835874835e+00 -2.133187518e+00 3.86 -1.198600061e+00 -1.793631578e+00 -2.087563630e+00 3.88 -1.151939971e+00 -1.752159569e+00 -2.042675209e+00 3.90 -8.924074505e-01 -1.711453385e+00 -1.998522113e+00 3.92 -3.462191292e-01 -1.671506997e+00 -1.955103323e+00 3.94 -3.320016719e-01 -1.632313823e+00 -1.912417009e+00 3.96 -3.182005313e-01 -1.593866778e+00 -1.870460596e+00 3.98 -3.048027156e-01 -1.556158322e+00 -1.829230816e+00 4.00 -2.917958867e-01 -1.519180500e+00 -1.788723766e+00 4.02 -2.791683085e-01 -1.482924986e+00 -1.748934958e+00 4.04 -2.669087979e-01 -1.447383119e+00 -1.709859367e+00 4.06 -2.550066792e-01 -1.412545942e+00 -1.671491475e+00 4.08 -2.434517417e-01 -1.378385630e+00 -1.633825318e+00 4.10 -2.322342015e-01 -1.343358967e+00 -1.596854518e+00 4.12 -2.213446662e-01 -1.299248192e+00 -1.560572328e+00 4.14 -2.107741030e-01 -1.224989591e+00 -1.524971662e+00 4.16 -2.005138109e-01 -1.147269077e+00 -1.490045129e+00 4.18 -1.905553952e-01 -1.119048870e+00 -1.455785066e+00 4.20 -1.808907451e-01 -1.091320936e+00 -1.422183564e+00 4.22 -1.716009225e-01 -1.064077894e+00 -1.389232497e+00 4.24 -1.645498821e-01 -1.037312311e+00 -1.356923548e+00 4.26 -1.625370600e-01 -1.011016722e+00 -1.325248228e+00 4.28 -3.017661053e-01 -9.851836455e-01 -1.294197903e+00 4.30 -2.944283215e-01 -9.598056072e-01 -1.263763816e+00 4.32 -2.879668157e-01 -9.348751551e-01 -1.233937101e+00 4.34 -2.816398701e-01 -9.103848783e-01 -1.204708805e+00 4.36 -2.754456480e-01 -8.863274254e-01 -1.176069902e+00 4.38 -2.693822979e-01 -8.626955211e-01 -1.148011315e+00 4.40 -2.634479560e-01 -8.394819840e-01 -1.120523922e+00 4.42 -2.576407491e-01 -8.166797435e-01 -1.093598577e+00 4.44 -2.519587968e-01 -7.942818569e-01 -1.067226119e+00 4.46 -2.464002139e-01 -7.722815263e-01 -1.041397386e+00 4.48 -2.409631128e-01 -7.506721155e-01 -1.016103225e+00 4.50 -2.356456054e-01 -7.294471668e-01 -9.913345019e-01 4.52 -2.304458048e-01 -7.086004176e-01 -9.670821121e-01 4.54 -2.253618276e-01 -6.881258174e-01 -9.433369890e-01 4.56 -2.203917951e-01 -6.680175442e-01 -9.200901126e-01 4.58 -2.155338352e-01 -6.482700207e-01 -8.973325168e-01 4.60 -2.107860837e-01 -6.288779305e-01 -8.750552966e-01 4.62 -2.061466857e-01 -6.098362342e-01 -8.532496147e-01 4.64 -2.016137970e-01 -5.911401842e-01 -8.319067078e-01 4.66 -1.971855851e-01 -5.727853400e-01 -8.110178918e-01 4.68 -1.928602303e-01 -5.547675818e-01 -7.905745675e-01 4.70 -1.886359269e-01 -5.370831235e-01 -7.705682248e-01 4.72 -1.840611377e-01 -5.188510616e-01 -7.499696368e-01 4.74 -1.734899636e-01 -4.890873194e-01 -7.156953967e-01 4.76 -1.427049366e-01 -4.172941928e-01 -6.274353608e-01 4.78 -7.559157365e-02 -2.472972949e-01 -3.913143903e-01 4.80 -1.518068244e-22 -3.617812231e-22 -2.967636983e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 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