# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2014--Liyanage-L-S-I-Kim-S-G-Houze-J-et-al--Fe-C # implementation = 2014--Liyanage-L-S-I--Fe-C--LAMMPS--ipr2 # 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 C C C Fe Fe Fe 0.02 3.211769700e+04 9.706001389e+04 3.991015116e+05 0.04 1.878508976e+04 4.283985488e+04 1.675550640e+05 0.06 1.408364937e+04 2.563857197e+04 9.551341108e+04 0.08 1.154060007e+04 1.747790906e+04 6.206452702e+04 0.10 9.868038226e+03 1.282686701e+04 4.343759373e+04 0.12 8.639334910e+03 9.873236226e+03 3.189982565e+04 0.14 7.672757546e+03 7.857161149e+03 2.423321172e+04 0.16 6.877763284e+03 6.407979825e+03 1.887915962e+04 0.18 6.203983299e+03 5.325020572e+03 1.499939136e+04 0.20 5.620945222e+03 4.490939017e+03 1.210676028e+04 0.22 5.108931944e+03 3.832893941e+03 9.900781693e+03 0.24 4.654455750e+03 3.303455765e+03 8.187153431e+03 0.26 4.247847536e+03 2.870509384e+03 6.835358450e+03 0.28 3.881894382e+03 2.511589890e+03 5.754948923e+03 0.30 3.551030646e+03 2.210545651e+03 4.881602152e+03 0.32 3.250836986e+03 1.955489270e+03 4.168569769e+03 0.34 2.977718448e+03 1.737493732e+03 3.581242820e+03 0.36 2.728690721e+03 1.549736693e+03 3.093589335e+03 0.38 2.501233960e+03 1.386923470e+03 2.685756388e+03 0.40 2.293190105e+03 1.244888621e+03 2.342418346e+03 0.42 2.102688949e+03 1.120314977e+03 2.051616001e+03 0.44 1.928093670e+03 1.010531789e+03 1.803926194e+03 0.46 1.767959875e+03 9.133672691e+02 1.591858532e+03 0.48 1.621003964e+03 8.270392711e+02 1.409411009e+03 0.50 1.484821259e+03 7.500731377e+02 1.251738618e+03 0.52 1.355528378e+03 6.812392235e+02 1.114903485e+03 0.54 1.233965134e+03 6.195048521e+02 9.956845656e+02 0.56 1.120740881e+03 5.639970011e+02 8.914313901e+02 0.58 1.016046233e+03 5.139730500e+02 7.999507190e+02 0.60 9.197846112e+02 4.687976538e+02 7.194180267e+02 0.62 8.316681714e+02 4.279243134e+02 6.483078842e+02 0.64 7.512874973e+02 3.908805800e+02 5.853388418e+02 0.66 6.781619159e+02 3.572560946e+02 5.294295216e+02 0.68 6.117754684e+02 3.266928559e+02 4.796634364e+02 0.70 5.516022570e+02 2.988777087e+02 4.352606460e+02 0.72 4.971239302e+02 2.738263684e+02 3.955548026e+02 0.74 4.478413662e+02 2.519338236e+02 3.599744691e+02 0.76 4.032820972e+02 2.323433960e+02 3.280278432e+02 0.78 3.630046295e+02 2.144085682e+02 2.992902094e+02 0.80 3.266005270e+02 1.977182157e+02 2.733935877e+02 0.82 2.936949086e+02 1.820221175e+02 2.500181582e+02 0.84 2.639458458e+02 1.671770243e+02 2.288851290e+02 0.86 2.370430249e+02 1.531081276e+02 2.097507807e+02 0.88 2.127059421e+02 1.397820320e+02 1.924014757e+02 0.90 1.906818296e+02 1.271881441e+02 1.766494599e+02 0.92 1.707434569e+02 1.153261781e+02 1.623293192e+02 0.94 1.526869091e+02 1.041981716e+02 1.492949783e+02 0.96 1.363294140e+02 9.380368771e+01 1.374171502e+02 0.98 1.215072661e+02 8.413723493e+01 1.265811622e+02 1.00 1.080738771e+02 7.518717176e+01 1.167533896e+02 1.02 9.589797072e+01 6.693553389e+01 1.094041428e+02 1.04 8.486192912e+01 5.935865895e+01 1.043046989e+02 1.06 7.486029192e+01 5.242809144e+01 1.005706709e+02 1.08 6.579840377e+01 4.611159406e+01 9.757881958e+01 1.10 5.759120313e+01 4.037418784e+01 9.490369469e+01 1.12 5.016214304e+01 3.517914298e+01 9.226772174e+01 1.14 4.344223339e+01 3.048887497e+01 8.950222815e+01 1.16 3.736919381e+01 2.626578844e+01 8.651722330e+01 1.18 3.188670610e+01 2.247293802e+01 8.327815818e+01 1.20 2.694375507e+01 1.907441462e+01 7.978822599e+01 1.22 2.249396295e+01 1.603574302e+01 7.607502922e+01 1.24 1.849480150e+01 1.332418516e+01 7.218064007e+01 1.26 1.490714636e+01 1.090894839e+01 6.815444560e+01 1.28 1.169501424e+01 8.761312613e+00 6.404806222e+01 1.30 8.825322534e+00 6.854689468e+00 5.991181880e+01 1.32 6.267666852e+00 5.164621654e+00 5.579244822e+01 1.34 3.994114956e+00 3.668658065e+00 5.173168454e+01 1.36 1.979016073e+00 2.346327585e+00 4.776552786e+01 1.38 1.988243952e-01 1.179138841e+00 4.392399134e+01 1.40 -1.368064249e+00 1.504596575e-01 4.023119144e+01 1.42 -2.741463504e+00 -7.546158033e-01 3.670573882e+01 1.44 -3.939536273e+00 -1.549403365e+00 3.336116265e+01 1.46 -4.978924009e+00 -2.245764742e+00 3.020636888e+01 1.48 -5.874866270e+00 -2.854240129e+00 2.724621463e+01 1.50 -6.641311258e+00 -3.384175372e+00 2.448208976e+01 1.52 -7.291018002e+00 -3.843840364e+00 2.191247942e+01 1.54 -7.835650796e+00 -4.240489125e+00 1.953349197e+01 1.56 -8.285866463e+00 -4.580553161e+00 1.733934252e+01 1.58 -8.651394973e+00 -4.869868265e+00 1.532278687e+01 1.60 -8.941113911e+00 -5.113734828e+00 1.347550401e+01 1.62 -9.163117238e+00 -5.316964111e+00 1.178841107e+01 1.64 -9.324778781e+00 -5.483920645e+00 1.025185872e+01 1.66 -9.432810834e+00 -5.618561045e+00 8.855960826e+00 1.68 -9.493318241e+00 -5.724469572e+00 7.590839823e+00 1.70 -9.511848285e+00 -5.804890695e+00 6.446778347e+00 1.72 -9.493436716e+00 -5.862758914e+00 5.414337594e+00 1.74 -9.442650187e+00 -5.900726076e+00 4.484447053e+00 1.76 -9.363625378e+00 -5.921195359e+00 3.648469724e+00 1.78 -9.260105057e+00 -5.926417911e+00 2.898246615e+00 1.80 -9.135471302e+00 -5.918452490e+00 2.226123992e+00 1.82 -8.992776107e+00 -5.899131107e+00 1.624966479e+00 1.84 -8.834769563e+00 -5.870081579e+00 1.088158725e+00 1.86 -8.663925800e+00 -5.832748492e+00 6.095999793e-01 1.88 -8.482466861e+00 -5.788412077e+00 1.837540111e-01 1.90 -8.292384663e+00 -5.738205217e+00 -1.943749530e-01 1.92 -8.095461200e+00 -5.683128771e+00 -5.293568934e-01 1.94 -7.893287106e+00 -5.624065369e+00 -8.253622788e-01 1.96 -7.687278718e+00 -5.561791840e+00 -1.086184490e+00 1.98 -7.478693753e+00 -5.496990393e+00 -1.315263648e+00 2.00 -7.268645701e+00 -5.430258691e+00 -1.515713313e+00 2.02 -7.058117029e+00 -5.362118906e+00 -1.690362408e+00 2.04 -6.847971309e+00 -5.293025873e+00 -1.841791480e+00 2.06 -6.638964323e+00 -5.223374415e+00 -1.972353783e+00 2.08 -6.431754257e+00 -5.153505935e+00 -2.084193832e+00 2.10 -6.226911027e+00 -5.083714333e+00 -2.179264505e+00 2.12 -6.024924830e+00 -5.014251325e+00 -2.259342803e+00 2.14 -5.826213958e+00 -4.945331215e+00 -2.326044377e+00 2.16 -5.631131952e+00 -4.877135179e+00 -2.380867100e+00 2.18 -5.439974141e+00 -4.809815101e+00 -2.425254597e+00 2.20 -5.252983611e+00 -4.743497021e+00 -2.460517244e+00 2.22 -5.070356658e+00 -4.678284211e+00 -2.487826657e+00 2.24 -4.892247758e+00 -4.614259935e+00 -2.508228904e+00 2.26 -4.718774104e+00 -4.551489913e+00 -2.522656536e+00 2.28 -4.550019726e+00 -4.490024528e+00 -2.531939532e+00 2.30 -4.386039258e+00 -4.429900785e+00 -2.536815271e+00 2.32 -4.226861344e+00 -4.371144070e+00 -2.537937585e+00 2.34 -4.072491746e+00 -4.313769708e+00 -2.535885006e+00 2.36 -3.922916154e+00 -4.257784349e+00 -2.531168258e+00 2.38 -3.778102742e+00 -4.203187210e+00 -2.524237060e+00 2.40 -3.638004474e+00 -4.149971159e+00 -2.515486312e+00 2.42 -3.502561192e+00 -4.098123691e+00 -2.505261708e+00 2.44 -3.371701504e+00 -4.047627783e+00 -2.493864823e+00 2.46 -3.245344478e+00 -3.998462652e+00 -2.481557739e+00 2.48 -3.123401178e+00 -3.950604418e+00 -2.468563753e+00 2.50 -3.005776032e+00 -3.904026694e+00 -2.455013973e+00 2.52 -2.892368068e+00 -3.858701096e+00 -2.440972138e+00 2.54 -2.783072013e+00 -3.814597693e+00 -2.426495846e+00 2.56 -2.677779282e+00 -3.771685401e+00 -2.411638833e+00 2.58 -2.576378849e+00 -3.729932318e+00 -2.396451191e+00 2.60 -2.478758026e+00 -3.689306023e+00 -2.380979577e+00 2.62 -2.384803152e+00 -3.649773827e+00 -2.365267404e+00 2.64 -2.294400202e+00 -3.611302990e+00 -2.349355034e+00 2.66 -2.207435312e+00 -3.573860905e+00 -2.333279948e+00 2.68 -2.123795255e+00 -3.537415260e+00 -2.317076919e+00 2.70 -2.043367835e+00 -3.501934160e+00 -2.300778164e+00 2.72 -1.966042245e+00 -3.467386247e+00 -2.284413499e+00 2.74 -1.891709360e+00 -3.433740780e+00 -2.268010475e+00 2.76 -1.820261996e+00 -3.400967714e+00 -2.251594520e+00 2.78 -1.751595120e+00 -3.369037753e+00 -2.235189059e+00 2.80 -1.685606032e+00 -3.337922396e+00 -2.218815638e+00 2.82 -1.622194504e+00 -3.307593970e+00 -2.202494037e+00 2.84 -1.561262900e+00 -3.278025650e+00 -2.186242376e+00 2.86 -1.502716261e+00 -3.249191477e+00 -2.170077219e+00 2.88 -1.446462374e+00 -3.221066361e+00 -2.154013670e+00 2.90 -1.392411816e+00 -3.193626081e+00 -2.138065464e+00 2.92 -1.340477977e+00 -3.166847284e+00 -2.122245052e+00 2.94 -1.290577074e+00 -3.140707469e+00 -2.106563682e+00 2.96 -1.242628148e+00 -3.115184980e+00 -2.091031480e+00 2.98 -1.196553041e+00 -3.090258983e+00 -2.075657517e+00 3.00 -1.152276378e+00 -3.065909453e+00 -2.060449881e+00 3.02 -1.109725523e+00 -3.042117147e+00 -2.045415742e+00 3.04 -1.068830537e+00 -3.018863585e+00 -2.030561411e+00 3.06 -1.029524128e+00 -2.996131023e+00 -2.015892400e+00 3.08 -9.917415928e-01 -2.973902432e+00 -2.001413476e+00 3.10 -9.554207572e-01 -2.952161467e+00 -1.987128712e+00 3.12 -9.205019087e-01 -2.930892447e+00 -1.973041534e+00 3.14 -8.869277295e-01 -2.910080325e+00 -1.959154770e+00 3.16 -8.546432263e-01 -2.889710663e+00 -1.945470692e+00 3.18 -8.235956579e-01 -2.869769608e+00 -1.931991054e+00 3.20 -7.937344625e-01 -2.850243865e+00 -1.918717133e+00 3.22 -7.650111840e-01 -2.831120674e+00 -1.905649767e+00 3.24 -7.373793987e-01 -2.812387785e+00 -1.892789383e+00 3.26 -7.107946411e-01 -2.794033436e+00 -1.880136034e+00 3.28 -6.852143321e-01 -2.776046326e+00 -1.867689426e+00 3.30 -6.605977064e-01 -2.758415599e+00 -1.855448949e+00 3.32 -6.369057421e-01 -2.741130821e+00 -1.843413702e+00 3.34 -6.141010910e-01 -2.724181957e+00 -1.831582515e+00 3.36 -5.921480111e-01 -2.707559356e+00 -1.819953980e+00 3.38 -5.710122998e-01 -2.691253729e+00 -1.808526465e+00 3.40 -5.506612298e-01 -2.675256134e+00 -1.797298139e+00 3.42 -5.310634863e-01 -2.659557955e+00 -1.786266989e+00 3.44 -5.121891062e-01 -2.644150894e+00 -1.775430840e+00 3.46 -4.940094196e-01 -2.629026945e+00 -1.764787372e+00 3.48 -4.764969928e-01 -2.614178389e+00 -1.754334133e+00 3.50 -4.596255737e-01 -2.599597777e+00 -1.744068556e+00 3.52 -4.433700390e-01 -2.585277914e+00 -1.733987975e+00 3.54 -4.277063438e-01 -2.571211851e+00 -1.724089632e+00 3.56 -4.126114724e-01 -2.557392874e+00 -1.714370694e+00 3.58 -3.980633923e-01 -2.543814489e+00 -1.704828263e+00 3.60 -3.840410088e-01 -2.530470414e+00 -1.695459385e+00 3.62 -3.705241223e-01 -2.517354571e+00 -1.686261060e+00 3.64 -3.574933877e-01 -2.504461074e+00 -1.677230255e+00 3.66 -3.449302745e-01 -2.491784223e+00 -1.668363905e+00 3.68 -3.328170299e-01 -2.479318493e+00 -1.659658928e+00 3.70 -3.211366428e-01 -2.467058531e+00 -1.651112226e+00 3.72 -3.098728097e-01 -2.454999143e+00 -1.642720697e+00 3.74 -2.990099024e-01 -2.443135294e+00 -1.634481237e+00 3.76 -2.885329366e-01 -2.431462093e+00 -1.626390748e+00 3.78 -2.784275427e-01 -2.419974798e+00 -1.618446142e+00 3.80 -2.686799375e-01 -2.408668799e+00 -1.610644347e+00 3.82 -2.592768976e-01 -2.397539620e+00 -1.602982309e+00 3.84 -2.502057337e-01 -2.386582910e+00 -1.595456999e+00 3.86 -2.414542667e-01 -2.375794440e+00 -1.588065413e+00 3.88 -2.330108041e-01 -2.365170093e+00 -1.580804580e+00 3.90 -2.248641189e-01 -2.354705859e+00 -1.573671559e+00 3.92 -2.170034279e-01 -2.344397822e+00 -1.566663448e+00 3.94 -2.094183723e-01 -2.334242144e+00 -1.559777381e+00 3.96 -2.020989989e-01 -2.324235018e+00 -1.553010533e+00 3.98 -1.950357421e-01 -2.314372518e+00 -1.546360122e+00 4.00 -1.882194069e-01 -2.304651397e+00 -1.539823409e+00 4.02 -1.816411524e-01 -2.295071053e+00 -1.533397701e+00 4.04 -1.752924770e-01 -2.285627389e+00 -1.527080351e+00 4.06 -1.691652033e-01 -2.276316546e+00 -1.520868760e+00 4.08 -1.632514642e-01 -2.267135045e+00 -1.514760379e+00 4.10 -1.575436899e-01 -2.258079659e+00 -1.508752706e+00 4.12 -1.520345951e-01 -2.249147345e+00 -1.502843290e+00 4.14 -1.467171671e-01 -2.240335196e+00 -1.497029732e+00 4.16 -1.415846545e-01 -2.231640416e+00 -1.491309681e+00 4.18 -1.366305559e-01 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