# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2012--Ko-W-S-Kim-N-J-Lee-B-J--Fe-P # implementation = 2012--Ko-W-S--Fe-P--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 P P P 0.02 1.093458968e+03 1.691307692e+03 5.658537602e+02 0.04 1.028796903e+03 1.585029044e+03 5.375845527e+02 0.06 9.682423746e+02 1.485014365e+03 5.106562772e+02 0.08 9.114399487e+02 1.390954955e+03 4.850072087e+02 0.10 8.580843702e+02 1.302542989e+03 4.605784030e+02 0.12 8.079109091e+02 1.219475845e+03 4.373135735e+02 0.14 7.606877386e+02 1.141459097e+03 4.151589731e+02 0.16 7.162099146e+02 1.068208525e+03 3.940632821e+02 0.18 6.742946138e+02 9.994513793e+02 3.739775005e+02 0.20 6.347773644e+02 9.349271034e+02 3.548548446e+02 0.22 5.975090553e+02 8.743876652e+02 3.366506489e+02 0.24 5.623535576e+02 8.175975992e+02 3.193222719e+02 0.26 5.291858263e+02 7.643338474e+02 3.028290058e+02 0.28 4.978903803e+02 7.143854603e+02 2.871319907e+02 0.30 4.683600770e+02 6.675532020e+02 2.721941322e+02 0.32 4.404951204e+02 6.236490959e+02 2.579800226e+02 0.34 4.142022508e+02 5.824959345e+02 2.444558658e+02 0.36 3.893940785e+02 5.439267707e+02 2.315894050e+02 0.38 3.659885299e+02 5.077844060e+02 2.193498545e+02 0.40 3.439083827e+02 4.739208829e+02 2.077078332e+02 0.42 3.230808719e+02 4.421969878e+02 1.966353025e+02 0.44 3.034373512e+02 4.124817703e+02 1.861055055e+02 0.46 2.849129995e+02 3.846520805e+02 1.760929099e+02 0.48 2.674465626e+02 3.585921253e+02 1.665731532e+02 0.50 2.509801246e+02 3.341930467e+02 1.575229899e+02 0.52 2.354589025e+02 3.113525200e+02 1.489202413e+02 0.54 2.208310604e+02 2.899743736e+02 1.407437479e+02 0.56 2.070475398e+02 2.699682280e+02 1.329733231e+02 0.58 1.940619038e+02 2.512491561e+02 1.255897097e+02 0.60 1.818301925e+02 2.337373613e+02 1.185745379e+02 0.62 1.703107892e+02 2.173578737e+02 1.119102854e+02 0.64 1.594642946e+02 2.020402650e+02 1.055802387e+02 0.66 1.492534099e+02 1.877183778e+02 9.956845722e+01 0.68 1.396428253e+02 1.743300727e+02 9.385973783e+01 0.70 1.305991168e+02 1.618169879e+02 8.843958170e+01 0.72 1.220906471e+02 1.501243151e+02 8.329416237e+01 0.74 1.140874729e+02 1.392005865e+02 7.841029523e+01 0.76 1.065612569e+02 1.289974757e+02 7.377540842e+01 0.78 9.948518385e+01 1.194696094e+02 6.937751503e+01 0.80 9.283388206e+01 1.105743908e+02 6.520518643e+01 0.82 8.658334790e+01 1.022718331e+02 6.124752693e+01 0.84 8.071087474e+01 9.452440252e+01 5.749414948e+01 0.86 7.519498535e+01 8.729687155e+01 5.393515244e+01 0.88 7.001536772e+01 8.055617968e+01 5.056109743e+01 0.90 6.515281415e+01 7.427130323e+01 4.736298813e+01 0.92 6.058916348e+01 6.841313246e+01 4.433225000e+01 0.94 5.630724616e+01 6.295435615e+01 4.146071090e+01 0.96 5.229083216e+01 5.786935293e+01 3.874058260e+01 0.98 4.852458155e+01 5.313408908e+01 3.616444300e+01 1.00 4.499399751e+01 4.872602245e+01 3.372521922e+01 1.02 4.168538184e+01 4.462401201e+01 3.141617137e+01 1.04 3.858579266e+01 4.080823285e+01 2.923087706e+01 1.06 3.568300427e+01 3.726009618e+01 2.716321655e+01 1.08 3.296546917e+01 3.396217421e+01 2.520735865e+01 1.10 3.042228185e+01 3.089812934e+01 2.335774718e+01 1.12 2.804314465e+01 2.805264780e+01 2.160908810e+01 1.14 2.581833517e+01 2.541137701e+01 1.995633726e+01 1.16 2.373867553e+01 2.296086694e+01 1.839468879e+01 1.18 2.179550312e+01 2.068851477e+01 1.691956401e+01 1.20 1.998064289e+01 1.858251301e+01 1.552660107e+01 1.22 1.828638110e+01 1.663180069e+01 1.421164502e+01 1.24 1.670544037e+01 1.482601744e+01 1.297073858e+01 1.26 1.523095614e+01 1.315546043e+01 1.180011336e+01 1.28 1.385645420e+01 1.161104382e+01 1.069618168e+01 1.30 1.257582956e+01 1.018426067e+01 9.655528834e+00 1.32 1.138332632e+01 8.867147207e+00 8.674905826e+00 1.34 1.027351859e+01 7.652249164e+00 7.751222550e+00 1.36 9.241292492e+00 6.532590237e+00 6.881541323e+00 1.38 8.281829037e+00 5.501642403e+00 6.063070752e+00 1.40 7.390587929e+00 4.553298052e+00 5.293159881e+00 1.42 6.563292226e+00 3.681843822e+00 4.569292570e+00 1.44 5.795913812e+00 2.881936008e+00 3.889082039e+00 1.46 5.084659630e+00 2.148577481e+00 3.250265557e+00 1.48 4.425958660e+00 1.477096011e+00 2.650699212e+00 1.50 3.816449578e+00 8.631239078e-01 2.088352728e+00 1.52 3.252969078e+00 3.025789135e-01 1.561304315e+00 1.54 2.732540817e+00 -2.083537389e-01 1.067735508e+00 1.56 2.252364952e+00 -6.732381674e-01 6.059260094e-01 1.58 1.809808240e+00 -1.095403648e+00 1.742485065e-01 1.60 1.402394665e+00 -1.477959452e+00 -2.288364987e-01 1.62 1.027796574e+00 -1.823808767e+00 -6.047858515e-01 1.64 6.838262915e-01 -2.135661761e+00 -9.549788599e-01 1.66 3.684281853e-01 -2.416047842e+00 -1.280722334e+00 1.68 7.967116516e-02 -2.667327155e+00 -1.583255512e+00 1.70 -1.842584128e-01 -2.891701368e+00 -1.863754824e+00 1.72 -4.250634538e-01 -3.091223791e+00 -2.123338469e+00 1.74 -6.443424664e-01 -3.267808858e+00 -2.363070744e+00 1.76 -8.435955566e-01 -3.423241026e+00 -2.583966113e+00 1.78 -1.024230093e+00 -3.559183107e+00 -2.786992960e+00 1.80 -1.187566061e+00 -3.677184085e+00 -2.973077031e+00 1.82 -1.334841117e+00 -3.778686430e+00 -3.143104534e+00 1.84 -1.467215372e+00 -3.865032951e+00 -3.297924893e+00 1.86 -1.585775894e+00 -3.937473210e+00 -3.438353168e+00 1.88 -1.691540978e+00 -3.997169512e+00 -3.565172145e+00 1.90 -1.785464161e+00 -4.045202512e+00 -3.679134119e+00 1.92 -1.868438020e+00 -4.082576436e+00 -3.780962390e+00 1.94 -1.941297754e+00 -4.110223954e+00 -3.871352511e+00 1.96 -2.004824559e+00 -4.129010712e+00 -3.950973311e+00 1.98 -2.059748821e+00 -4.139739540e+00 -4.020467728e+00 2.00 -2.106753111e+00 -4.143154348e+00 -4.080453493e+00 2.02 -2.146475024e+00 -4.139943736e+00 -4.131523693e+00 2.04 -2.179509840e+00 -4.130744318e+00 -4.174247242e+00 2.06 -2.206413038e+00 -4.116143776e+00 -4.209169294e+00 2.08 -2.227702662e+00 -4.096683664e+00 -4.236811614e+00 2.10 -2.243861539e+00 -4.072861976e+00 -4.257672943e+00 2.12 -2.255339377e+00 -4.045135476e+00 -4.272229350e+00 2.14 -2.262554726e+00 -4.013921835e+00 -4.280934615e+00 2.16 -2.265896828e+00 -3.979601558e+00 -4.284220623e+00 2.18 -2.265727344e+00 -3.942519753e+00 -4.282497796e+00 2.20 -2.262381983e+00 -3.902987730e+00 -4.276155563e+00 2.22 -2.256172022e+00 -3.861284488e+00 -4.265562855e+00 2.24 -2.247385734e+00 -3.817658080e+00 -4.251068651e+00 2.26 -2.236289719e+00 -3.772326924e+00 -4.233002545e+00 2.28 -2.223130152e+00 -3.725481065e+00 -4.211675349e+00 2.30 -2.208133946e+00 -3.677283451e+00 -4.187379726e+00 2.32 -2.191509839e+00 -3.627871261e+00 -4.160390833e+00 2.34 -2.173449408e+00 -3.577357334e+00 -4.130966995e+00 2.36 -2.154128015e+00 -3.525831764e+00 -4.099350377e+00 2.38 -2.133705685e+00 -3.473363710e+00 -4.065767670e+00 2.40 -2.112327935e+00 -3.420003480e+00 -4.030430781e+00 2.42 -2.090126539e+00 -3.365784927e+00 -3.993537509e+00 2.44 -2.067220254e+00 -3.310728199e+00 -3.955272227e+00 2.46 -2.043715496e+00 -3.254842825e+00 -3.915806550e+00 2.48 -2.019706990e+00 -3.198131137e+00 -3.875299981e+00 2.50 -1.995278380e+00 -3.140591936e+00 -3.833900558e+00 2.52 -1.970502830e+00 -3.082224304e+00 -3.791745466e+00 2.54 -1.945443598e+00 -3.023031417e+00 -3.748961642e+00 2.56 -1.920154617e+00 -2.963024161e+00 -3.705666351e+00 2.58 -1.894681067e+00 -2.902224368e+00 -3.661967744e+00 2.60 -1.869059969e+00 -2.840667472e+00 -3.617965393e+00 2.62 -1.843320796e+00 -2.778404396e+00 -3.573750800e+00 2.64 -1.817486102e+00 -2.715502585e+00 -3.529407887e+00 2.66 -1.791572206e+00 -2.652046080e+00 -3.485013462e+00 2.68 -1.765589897e+00 -2.588134699e+00 -3.440637654e+00 2.70 -1.739545194e+00 -2.523882376e+00 -3.396344343e+00 2.72 -1.713440151e+00 -2.459414839e+00 -3.352191546e+00 2.74 -1.687273700e+00 -2.394866802e+00 -3.308231804e+00 2.76 -1.661042530e+00 -2.330378897e+00 -3.264512529e+00 2.78 -1.634741998e+00 -2.266094556e+00 -3.221076346e+00 2.80 -1.608367038e+00 -2.202157000e+00 -3.177961406e+00 2.82 -1.581913072e+00 -2.138706513e+00 -3.135201685e+00 2.84 -1.555376873e+00 -2.075878059e+00 -3.092827268e+00 2.86 -1.528757377e+00 -2.013799311e+00 -3.050864613e+00 2.88 -1.502056394e+00 -1.952589100e+00 -3.009336799e+00 2.90 -1.475279210e+00 -1.892356250e+00 -2.968263762e+00 2.92 -1.448435033e+00 -1.833198772e+00 -2.927662517e+00 2.94 -1.421537276e+00 -1.775203372e+00 -2.887547366e+00 2.96 -1.394603656e+00 -1.718445204e+00 -2.847930092e+00 2.98 -1.367656104e+00 -1.662987857e+00 -2.808820144e+00 3.00 -1.340720481e+00 -1.608883506e+00 -2.770224815e+00 3.02 -1.313826135e+00 -1.556173223e+00 -2.732149398e+00 3.04 -1.287005290e+00 -1.504887417e+00 -2.694597348e+00 3.06 -1.260292329e+00 -1.455046388e+00 -2.657570423e+00 3.08 -1.233722991e+00 -1.406660976e+00 -2.621068824e+00 3.10 -1.207333529e+00 -1.359733300e+00 -2.585091323e+00 3.12 -1.181159871e+00 -1.314257560e+00 -2.549635390e+00 3.14 -1.155236824e+00 -1.270220895e+00 -2.514697305e+00 3.16 -1.129597366e+00 -1.227604266e+00 -2.480272274e+00 3.18 -1.104272030e+00 -1.186383355e+00 -2.446354526e+00 3.20 -1.079288431e+00 -1.146529447e+00 -2.412937424e+00 3.22 -1.054670926e+00 -1.108010285e+00 -2.380013550e+00 3.24 -1.030440414e+00 -1.070790865e+00 -2.347574801e+00 3.26 -1.006614275e+00 -1.034834176e+00 -2.315612474e+00 3.28 -9.832064244e-01 -1.000101851e+00 -2.284117347e+00 3.30 -9.602274778e-01 -9.665547407e-01 -2.253079759e+00 3.32 -9.376849901e-01 -9.341533980e-01 -2.222489687e+00 3.34 -9.155837551e-01 -9.028584753e-01 -2.192336812e+00 3.36 -8.939261377e-01 -8.726310459e-01 -2.162610594e+00 3.38 -8.727124191e-01 -8.434328513e-01 -2.133300330e+00 3.40 -8.519411362e-01 -8.152264865e-01 -2.104395223e+00 3.42 -8.316094004e-01 -7.879755336e-01 -2.075884438e+00 3.44 -8.117131863e-01 -7.616446519e-01 -2.047757158e+00 3.46 -7.922475831e-01 -7.361996351e-01 -2.020002637e+00 3.48 -7.732070070e-01 -7.116074426e-01 -1.992610252e+00 3.50 -7.545853759e-01 -6.878362116e-01 -1.965569548e+00 3.52 -7.363762472e-01 -6.648552552e-01 -1.938870284e+00 3.54 -7.185729260e-01 -6.426350500e-01 -1.912502473e+00 3.56 -7.011685460e-01 -6.211472178e-01 -1.886456419e+00 3.58 -6.841561310e-01 -6.003645007e-01 -1.860722757e+00 3.60 -6.675286391e-01 -5.802607341e-01 -1.835292475e+00 3.62 -6.512789963e-01 -5.608108168e-01 -1.810156951e+00 3.64 -6.354001208e-01 -5.419906794e-01 -1.785307973e+00 3.66 -6.198849416e-01 -5.237772523e-01 -1.760737761e+00 3.68 -6.047264132e-01 -5.061484321e-01 -1.736438986e+00 3.70 -5.899175273e-01 -4.890830489e-01 -1.712404780e+00 3.72 -5.754513226e-01 -4.725608324e-01 -1.688628753e+00 3.74 -5.613208929e-01 -4.565623788e-01 -1.665104994e+00 3.76 -5.475193947e-01 -4.410691175e-01 -1.641828077e+00 3.78 -5.340400532e-01 -4.260632785e-01 -1.618793062e+00 3.80 -5.208761681e-01 -4.115278598e-01 -1.595995488e+00 3.82 -5.080211185e-01 -3.974465956e-01 -1.573431369e+00 3.84 -4.954683668e-01 -3.838039246e-01 -1.551097186e+00 3.86 -4.832114632e-01 -3.705849594e-01 -1.528989866e+00 3.88 -4.712440482e-01 -3.577754561e-01 -1.507106777e+00 3.90 -4.595598559e-01 -3.453617845e-01 -1.485445699e+00 3.92 -4.481527161e-01 -3.333308994e-01 -1.464004811e+00 3.94 -4.370165560e-01 -3.216703125e-01 -1.442782664e+00 3.96 -4.261454026e-01 -3.103680644e-01 -1.421778155e+00 3.98 -4.155333831e-01 -2.994126987e-01 -1.400990503e+00 4.00 -4.051747262e-01 -2.887932354e-01 -1.380419220e+00 4.02 -3.950637629e-01 -2.784991467e-01 -1.360064081e+00 4.04 -3.851949269e-01 -2.685203326e-01 -1.339925094e+00 4.06 -3.755627546e-01 -2.588470976e-01 -1.320002470e+00 4.08 -3.661618852e-01 -2.494701291e-01 -1.300296593e+00 4.10 -3.569870606e-01 -2.403804757e-01 -1.280807990e+00 4.12 -3.480331250e-01 -2.315695275e-01 -1.261537298e+00 4.14 -3.392950240e-01 -2.230289965e-01 -1.242485237e+00 4.16 -3.307678047e-01 -2.147508990e-01 -1.223652583e+00 4.18 -3.224466141e-01 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