# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Fe Fe Fe Ti Ti Ti 0.02 1.093458968e+03 1.748640870e+03 2.184906642e+02 0.04 1.028796903e+03 1.650534008e+03 2.098104566e+02 0.06 9.682423748e+02 1.557619233e+03 2.014500704e+02 0.08 9.114399492e+02 1.469664271e+03 1.933981833e+02 0.10 8.580843708e+02 1.386437433e+03 1.856438640e+02 0.12 8.079109095e+02 1.307710510e+03 1.781765587e+02 0.14 7.606877390e+02 1.233260798e+03 1.709860782e+02 0.16 7.162099150e+02 1.162872473e+03 1.640625857e+02 0.18 6.742946143e+02 1.096337475e+03 1.573965849e+02 0.20 6.347773648e+02 1.033456041e+03 1.509789081e+02 0.22 5.975090557e+02 9.740369669e+02 1.448007054e+02 0.24 5.623535579e+02 9.178976836e+02 1.388534337e+02 0.26 5.291858266e+02 8.648641932e+02 1.331288464e+02 0.28 4.978903806e+02 8.147709088e+02 1.276189832e+02 0.30 4.683600773e+02 7.674604288e+02 1.223161602e+02 0.32 4.404951206e+02 7.227832663e+02 1.172129610e+02 0.34 4.142022510e+02 6.805975512e+02 1.123022270e+02 0.36 3.893940788e+02 6.407687169e+02 1.075770489e+02 0.38 3.659885301e+02 6.031691810e+02 1.030307582e+02 0.40 3.439083829e+02 5.676780247e+02 9.865691891e+01 0.42 3.230808720e+02 5.341806777e+02 9.444931962e+01 0.44 3.034373514e+02 5.025686093e+02 9.040196586e+01 0.46 2.849129996e+02 4.727390295e+02 8.650907265e+01 0.48 2.674465627e+02 4.445946001e+02 8.276505735e+01 0.50 2.509801247e+02 4.180431584e+02 7.916453270e+01 0.52 2.354589026e+02 3.929974519e+02 7.570230020e+01 0.54 2.208310605e+02 3.693748847e+02 7.237334355e+01 0.56 2.070475400e+02 3.470972761e+02 6.917282248e+01 0.58 1.940619039e+02 3.260906313e+02 6.609606667e+01 0.60 1.818301926e+02 3.062849225e+02 6.313856992e+01 0.62 1.703107892e+02 2.876138811e+02 6.029598453e+01 0.64 1.594642947e+02 2.700148007e+02 5.756411585e+01 0.66 1.492534100e+02 2.534283497e+02 5.493891697e+01 0.68 1.396428254e+02 2.377983939e+02 5.241648373e+01 0.70 1.305991168e+02 2.230718276e+02 4.999304969e+01 0.72 1.220906472e+02 2.091984140e+02 4.766498151e+01 0.74 1.140874730e+02 1.961306336e+02 4.542877423e+01 0.76 1.065612569e+02 1.838235401e+02 4.328104696e+01 0.78 9.948518390e+01 1.722346245e+02 4.121853853e+01 0.80 9.283388210e+01 1.613236859e+02 3.923810336e+01 0.82 8.658334794e+01 1.510527088e+02 3.733670748e+01 0.84 8.071087479e+01 1.413857470e+02 3.551142469e+01 0.86 7.519498540e+01 1.322888135e+02 3.375943276e+01 0.88 7.001536775e+01 1.237297765e+02 3.207800993e+01 0.90 6.515281418e+01 1.156782602e+02 3.046453135e+01 0.92 6.058916351e+01 1.081055513e+02 2.891646573e+01 0.94 5.630724619e+01 1.009845100e+02 2.743137212e+01 0.96 5.229083218e+01 9.428948604e+01 2.600689677e+01 0.98 4.852458156e+01 8.799623894e+01 2.464077007e+01 1.00 4.499399753e+01 8.208186238e+01 2.333080359e+01 1.02 4.168538186e+01 7.652471264e+01 2.207488730e+01 1.04 3.858579268e+01 7.130434077e+01 2.087098668e+01 1.06 3.568300429e+01 6.640142834e+01 1.971714009e+01 1.08 3.296546918e+01 6.179772658e+01 1.861145597e+01 1.10 3.042228187e+01 5.747599871e+01 1.755211021e+01 1.12 2.804314466e+01 5.341996529e+01 1.653734338e+01 1.14 2.581833519e+01 4.961425250e+01 1.556545801e+01 1.16 2.373867554e+01 4.604434315e+01 1.463481572e+01 1.18 2.179550313e+01 4.269653027e+01 1.374383446e+01 1.20 1.998064290e+01 3.955787313e+01 1.289098559e+01 1.22 1.828638111e+01 3.661615565e+01 1.207479117e+01 1.24 1.670544039e+01 3.385984696e+01 1.129382138e+01 1.26 1.523095614e+01 3.127806410e+01 1.054669222e+01 1.28 1.385645421e+01 2.886053670e+01 9.832063714e+00 1.30 1.257582957e+01 2.659757353e+01 9.148638647e+00 1.32 1.138332633e+01 2.448003077e+01 8.495162018e+00 1.34 1.027351860e+01 2.249928213e+01 7.870421286e+00 1.36 9.241292496e+00 2.064719041e+01 7.273247419e+00 1.38 8.281829041e+00 1.891608066e+01 6.702516715e+00 1.40 7.390587934e+00 1.729871479e+01 6.157153294e+00 1.42 6.563292231e+00 1.578826745e+01 5.636132046e+00 1.44 5.795913814e+00 1.437830333e+01 5.138481774e+00 1.46 5.084659631e+00 1.306275558e+01 4.663288191e+00 1.48 4.425958662e+00 1.183590547e+01 4.209696378e+00 1.50 3.816449581e+00 1.069236305e+01 3.776912306e+00 1.52 3.252969081e+00 9.627048957e+00 3.364203034e+00 1.54 2.732540818e+00 8.635177122e+00 2.970895281e+00 1.56 2.252364953e+00 7.712238479e+00 2.596372159e+00 1.58 1.809808242e+00 6.853985497e+00 2.240068025e+00 1.60 1.402394668e+00 6.056417590e+00 1.901461595e+00 1.62 1.027796576e+00 5.315767298e+00 1.580067618e+00 1.64 6.838262926e-01 4.628487242e+00 1.275427594e+00 1.66 3.684281865e-01 3.991237761e+00 9.871001059e-01 1.68 7.967116707e-02 3.400875241e+00 7.146514202e-01 1.70 -1.842584106e-01 2.854441077e+00 4.576469424e-01 1.72 -4.250634523e-01 2.349151235e+00 2.156440668e-01 1.74 -6.443424655e-01 1.882386392e+00 -1.181321233e-02 1.76 -8.435955556e-01 1.451682613e+00 -2.251977210e-01 1.78 -1.024230092e+00 1.054722530e+00 -4.250005329e-01 1.80 -1.187566060e+00 6.893270239e-01 -6.117305397e-01 1.82 -1.334841117e+00 3.534473504e-01 -7.859124280e-01 1.84 -1.467215371e+00 4.515770871e-02 -9.480834109e-01 1.86 -1.585775893e+00 -2.373517878e-01 -1.098789098e+00 1.88 -1.691540977e+00 -4.957817477e-01 -1.238578887e+00 1.90 -1.785464161e+00 -7.317297705e-01 -1.368001214e+00 1.92 -1.868438020e+00 -9.466963659e-01 -1.487598963e+00 1.94 -1.941297754e+00 -1.142090548e+00 -1.597905246e+00 1.96 -2.004824559e+00 -1.319235118e+00 -1.699439712e+00 1.98 -2.059748820e+00 -1.479371653e+00 -1.792705462e+00 2.00 -2.106753111e+00 -1.623665213e+00 -1.878186618e+00 2.02 -2.146475024e+00 -1.753208784e+00 -1.956346523e+00 2.04 -2.179509840e+00 -1.869027480e+00 -2.027626537e+00 2.06 -2.206413038e+00 -1.972082500e+00 -2.092445362e+00 2.08 -2.227702661e+00 -2.063274862e+00 -2.151198834e+00 2.10 -2.243861539e+00 -2.143448922e+00 -2.204260088e+00 2.12 -2.255339377e+00 -2.213395686e+00 -2.251980031e+00 2.14 -2.262554726e+00 -2.273855913e+00 -2.294688058e+00 2.16 -2.265896828e+00 -2.325523034e+00 -2.332692928e+00 2.18 -2.265727344e+00 -2.369045857e+00 -2.366283769e+00 2.20 -2.262381982e+00 -2.405031086e+00 -2.395731151e+00 2.22 -2.256172022e+00 -2.434045642e+00 -2.421288191e+00 2.24 -2.247385734e+00 -2.456618799e+00 -2.443191667e+00 2.26 -2.236289719e+00 -2.473244120e+00 -2.461663116e+00 2.28 -2.223130152e+00 -2.484381236e+00 -2.476909892e+00 2.30 -2.208133946e+00 -2.490457460e+00 -2.489126184e+00 2.32 -2.191509839e+00 -2.491869270e+00 -2.498493974e+00 2.34 -2.173449408e+00 -2.488983692e+00 -2.505183941e+00 2.36 -2.154128015e+00 -2.482139624e+00 -2.509356304e+00 2.38 -2.133705685e+00 -2.471649123e+00 -2.511161601e+00 2.40 -2.112327935e+00 -2.457798713e+00 -2.510741410e+00 2.42 -2.090126540e+00 -2.440850742e+00 -2.508229013e+00 2.44 -2.067220254e+00 -2.421044831e+00 -2.503750004e+00 2.46 -2.043715496e+00 -2.398599428e+00 -2.497422846e+00 2.48 -2.019706990e+00 -2.373713498e+00 -2.489359385e+00 2.50 -1.995278380e+00 -2.346568361e+00 -2.479665307e+00 2.52 -1.970502830e+00 -2.317329647e+00 -2.468440573e+00 2.54 -1.945443598e+00 -2.286149382e+00 -2.455779797e+00 2.56 -1.920154617e+00 -2.253168135e+00 -2.441772608e+00 2.58 -1.894681067e+00 -2.218517198e+00 -2.426503968e+00 2.60 -1.869059970e+00 -2.182320724e+00 -2.410054469e+00 2.62 -1.843320796e+00 -2.144697747e+00 -2.392500605e+00 2.64 -1.817486102e+00 -2.105764022e+00 -2.373915017e+00 2.66 -1.791572206e+00 -2.065633605e+00 -2.354366722e+00 2.68 -1.765589897e+00 -2.024420111e+00 -2.333921321e+00 2.70 -1.739545194e+00 -1.982237634e+00 -2.312641191e+00 2.72 -1.713440151e+00 -1.939201293e+00 -2.290585665e+00 2.74 -1.687273700e+00 -1.895427428e+00 -2.267811190e+00 2.76 -1.661042530e+00 -1.851033479e+00 -2.244371487e+00 2.78 -1.634741998e+00 -1.806137606e+00 -2.220317684e+00 2.80 -1.608367038e+00 -1.760858112e+00 -2.195698452e+00 2.82 -1.581913072e+00 -1.715312747e+00 -2.170560125e+00 2.84 -1.555376873e+00 -1.669617962e+00 -2.144946814e+00 2.86 -1.528757377e+00 -1.623888159e+00 -2.118900517e+00 2.88 -1.502056394e+00 -1.578235014e+00 -2.092461214e+00 2.90 -1.475279210e+00 -1.532766869e+00 -2.065666964e+00 2.92 -1.448435033e+00 -1.487588235e+00 -2.038553995e+00 2.94 -1.421537276e+00 -1.442799394e+00 -2.011156785e+00 2.96 -1.394603656e+00 -1.398496086e+00 -1.983508141e+00 2.98 -1.367656104e+00 -1.354769270e+00 -1.955639275e+00 3.00 -1.340720481e+00 -1.311704927e+00 -1.927579878e+00 3.02 -1.313826135e+00 -1.269383872e+00 -1.899358179e+00 3.04 -1.287005290e+00 -1.227881558e+00 -1.871001018e+00 3.06 -1.260292329e+00 -1.187267847e+00 -1.842533900e+00 3.08 -1.233722991e+00 -1.147606728e+00 -1.813981059e+00 3.10 -1.207333529e+00 -1.108955980e+00 -1.785365510e+00 3.12 -1.181159871e+00 -1.071366780e+00 -1.756709102e+00 3.14 -1.155236824e+00 -1.034883275e+00 -1.728032569e+00 3.16 -1.129597366e+00 -9.995421307e-01 -1.699355581e+00 3.18 -1.104272030e+00 -9.653720974e-01 -1.670696787e+00 3.20 -1.079288431e+00 -9.323936207e-01 -1.642073861e+00 3.22 -1.054670926e+00 -9.006185434e-01 -1.613503547e+00 3.24 -1.030440414e+00 -8.700499327e-01 -1.585001694e+00 3.26 -1.006614275e+00 -8.406820691e-01 -1.556583305e+00 3.28 -9.832064244e-01 -8.125006233e-01 -1.528262563e+00 3.30 -9.602274778e-01 -7.854830372e-01 -1.500052880e+00 3.32 -9.376849901e-01 -7.595991118e-01 -1.471966921e+00 3.34 -9.155837551e-01 -7.348117927e-01 -1.444016644e+00 3.36 -8.939261376e-01 -7.110781279e-01 -1.416213333e+00 3.38 -8.727124190e-01 -6.883503645e-01 -1.388567624e+00 3.40 -8.519411361e-01 -6.665771378e-01 -1.361089541e+00 3.42 -8.316094004e-01 -6.457047047e-01 -1.333788520e+00 3.44 -8.117131863e-01 -6.256781684e-01 -1.306673439e+00 3.46 -7.922475831e-01 -6.064426448e-01 -1.279752648e+00 3.48 -7.732070070e-01 -5.879443261e-01 -1.253033987e+00 3.50 -7.545853759e-01 -5.701314051e-01 -1.226524819e+00 3.52 -7.363762472e-01 -5.529548333e-01 -1.200232049e+00 3.54 -7.185729259e-01 -5.363688973e-01 -1.174162148e+00 3.56 -7.011685460e-01 -5.203316085e-01 -1.148321176e+00 3.58 -6.841561310e-01 -5.048049123e-01 -1.122714804e+00 3.60 -6.675286391e-01 -4.897547310e-01 -1.097348330e+00 3.62 -6.512789963e-01 -4.751508631e-01 -1.072226704e+00 3.64 -6.354001208e-01 -4.609667651e-01 -1.047354547e+00 3.66 -6.198849416e-01 -4.471792464e-01 -1.022736162e+00 3.68 -6.047264132e-01 -4.337681077e-01 -9.983755593e-01 3.70 -5.899175273e-01 -4.207157504e-01 -9.742764702e-01 3.72 -5.754513226e-01 -4.080067839e-01 -9.504423620e-01 3.74 -5.613208929e-01 -3.956276501e-01 -9.268764543e-01 3.76 -5.475193947e-01 -3.835662814e-01 -9.035817334e-01 3.78 -5.340400532e-01 -3.718118016e-01 -8.805609663e-01 3.80 -5.208761681e-01 -3.603542744e-01 -8.578167136e-01 3.82 -5.080211184e-01 -3.491844994e-01 -8.353513424e-01 3.84 -4.954683668e-01 -3.382938539e-01 -8.131670382e-01 3.86 -4.832114632e-01 -3.276741724e-01 -7.912658162e-01 3.88 -4.712440482e-01 -3.173176600e-01 -7.696495318e-01 3.90 -4.595598559e-01 -3.072168316e-01 -7.483198911e-01 3.92 -4.481527160e-01 -2.973644694e-01 -7.272784601e-01 3.94 -4.370165560e-01 -2.877535958e-01 -7.065266734e-01 3.96 -4.261454026e-01 -2.783774551e-01 -6.860658430e-01 3.98 -4.155333830e-01 -2.692295009e-01 -6.658971654e-01 4.00 -4.051747261e-01 -2.603033883e-01 -6.460217292e-01 4.02 -3.950637629e-01 -2.515929675e-01 -6.264405212e-01 4.04 -3.851949269e-01 -2.430922787e-01 -6.071544328e-01 4.06 -3.755627546e-01 -2.347955479e-01 -5.881642649e-01 4.08 -3.661618852e-01 -2.266971830e-01 -5.694707330e-01 4.10 -3.569870606e-01 -2.187917694e-01 -5.510744712e-01 4.12 -3.480331249e-01 -2.110740661e-01 -5.329760363e-01 4.14 -3.392950240e-01 -2.035390021e-01 -5.151759104e-01 4.16 -3.307678047e-01 -1.961816721e-01 -4.976745042e-01 4.18 -3.224466141e-01 -1.889973328e-01 -4.804721581e-01 4.20 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