# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2006--Lee-B-J--Fe-C # implementation = 2006--Lee-B-J--Fe-C--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 C C C Fe Fe Fe 0.02 8.896287132e+02 2.505310489e+03 1.093458968e+03 0.04 8.240681184e+02 2.342784748e+03 1.028796903e+03 0.06 7.628903702e+02 2.189432750e+03 9.682423746e+02 0.08 7.058142705e+02 2.044916053e+03 9.114399487e+02 0.10 6.525767101e+02 1.908872351e+03 8.580843703e+02 0.12 6.029315003e+02 1.780925989e+03 8.079109091e+02 0.14 5.566482746e+02 1.660695894e+03 7.606877387e+02 0.16 5.135114603e+02 1.547801520e+03 7.162099146e+02 0.18 4.733193127e+02 1.441867267e+03 6.742946138e+02 0.20 4.358830112e+02 1.342525697e+03 6.347773645e+02 0.22 4.010258122e+02 1.249419846e+03 5.975090554e+02 0.24 3.685822562e+02 1.162204829e+03 5.623535576e+02 0.26 3.383974263e+02 1.080548897e+03 5.291858264e+02 0.28 3.103262549e+02 1.004134087e+03 4.978903803e+02 0.30 2.842328757e+02 9.326565461e+02 4.683600770e+02 0.32 2.599900189e+02 8.658266180e+02 4.404951204e+02 0.34 2.374784472e+02 8.033687510e+02 4.142022508e+02 0.36 2.165864290e+02 7.450212648e+02 3.893940785e+02 0.38 1.972092484e+02 6.905360222e+02 3.659885299e+02 0.40 1.792487481e+02 6.396780270e+02 3.439083827e+02 0.42 1.626129047e+02 5.922249738e+02 3.230808719e+02 0.44 1.472154329e+02 5.479667642e+02 3.034373512e+02 0.46 1.329754177e+02 5.067050035e+02 2.849129995e+02 0.48 1.198169730e+02 4.682524883e+02 2.674465626e+02 0.50 1.076689238e+02 4.324326914e+02 2.509801246e+02 0.52 9.646451140e+01 3.990792519e+02 2.354589025e+02 0.54 8.614111979e+01 3.680354735e+02 2.208310604e+02 0.56 7.664002112e+01 3.391538346e+02 2.070475398e+02 0.58 6.790613989e+01 3.122955133e+02 1.940619038e+02 0.60 5.988783379e+01 2.873299278e+02 1.818301925e+02 0.62 5.253669006e+01 2.641342954e+02 1.703107892e+02 0.64 4.580733635e+01 2.425932081e+02 1.594642946e+02 0.66 3.965726470e+01 2.225982273e+02 1.492534099e+02 0.68 3.404666768e+01 2.040474971e+02 1.396428253e+02 0.70 2.893828550e+01 1.868453754e+02 1.305991168e+02 0.72 2.429726310e+01 1.709020835e+02 1.220906471e+02 0.74 2.009101621e+01 1.561333731e+02 1.140874729e+02 0.76 1.628910520e+01 1.424602100e+02 1.065612569e+02 0.78 1.286311587e+01 1.298084756e+02 9.948518386e+01 0.80 9.786545826e+00 1.181086825e+02 9.283388207e+01 0.82 7.034695592e+00 1.072957073e+02 8.658334791e+01 0.84 4.584562904e+00 9.730853623e+01 8.071087475e+01 0.86 2.414739100e+00 8.809002642e+01 7.519498536e+01 0.88 5.053060326e-01 7.958667936e+01 7.001536772e+01 0.90 -1.162268031e+00 7.174842767e+01 6.515281415e+01 0.92 -2.605235230e+00 6.452843402e+01 6.058916348e+01 0.94 -3.839679440e+00 5.788290150e+01 5.630724615e+01 0.96 -4.880633948e+00 5.177089523e+01 5.229083216e+01 0.98 -5.742207279e+00 4.615417445e+01 4.852458154e+01 1.00 -6.437718713e+00 4.099703480e+01 4.499399751e+01 1.02 -6.979844647e+00 3.626616019e+01 4.168538184e+01 1.04 -7.380776133e+00 3.193048384e+01 3.858579266e+01 1.06 -7.652386728e+00 2.796105814e+01 3.568300427e+01 1.08 -7.806408076e+00 2.433093269e+01 3.296546917e+01 1.10 -7.854608282e+00 2.101504008e+01 3.042228186e+01 1.12 -7.808965239e+00 1.799008868e+01 2.804314465e+01 1.14 -7.681823629e+00 1.523446177e+01 2.581833517e+01 1.16 -7.486020760e+00 1.272812178e+01 2.373867553e+01 1.18 -7.234963135e+00 1.045251839e+01 2.179550312e+01 1.20 -6.942633519e+00 8.390498716e+00 1.998064290e+01 1.22 -6.623508359e+00 6.526217247e+00 1.828638110e+01 1.24 -6.292368650e+00 4.845042708e+00 1.670544038e+01 1.26 -5.963994894e+00 3.333458637e+00 1.523095614e+01 1.28 -5.652748794e+00 1.978954077e+00 1.385645420e+01 1.30 -5.372060366e+00 7.699012085e-01 1.257582957e+01 1.32 -5.133857133e+00 -3.045820499e-01 1.138332632e+01 1.34 -4.947988894e+00 -1.254783805e+00 1.027351859e+01 1.36 -4.821713077e+00 -2.090559213e+00 9.241292493e+00 1.38 -4.759308009e+00 -2.821489497e+00 8.281829037e+00 1.40 -4.761872111e+00 -3.457020536e+00 7.390587929e+00 1.42 -4.827346121e+00 -4.006556358e+00 6.563292226e+00 1.44 -4.950766219e+00 -4.479480700e+00 5.795913811e+00 1.46 -5.124723989e+00 -4.885085162e+00 5.084659630e+00 1.48 -5.339981211e+00 -5.232397694e+00 4.425958660e+00 1.50 -5.586169282e+00 -5.529928951e+00 3.816449578e+00 1.52 -5.852497610e+00 -5.785380156e+00 3.252969078e+00 1.54 -6.128402570e+00 -6.005374655e+00 2.732540817e+00 1.56 -6.404085343e+00 -6.195276679e+00 2.252364952e+00 1.58 -6.670908649e+00 -6.359141776e+00 1.809808241e+00 1.60 -6.921644037e+00 -6.499809533e+00 1.402394666e+00 1.62 -7.150579549e+00 -6.619113515e+00 1.027796575e+00 1.64 -7.353509900e+00 -6.718158600e+00 6.838262922e-01 1.66 -7.527637733e+00 -6.797609209e+00 3.684281860e-01 1.68 -7.671415522e+00 -6.857941764e+00 7.967116586e-02 1.70 -7.784355083e+00 -6.899633763e+00 -1.842584121e-01 1.72 -7.866826761e+00 -6.923281799e+00 -4.250634532e-01 1.74 -7.919864695e+00 -6.929655872e+00 -6.443424658e-01 1.76 -7.944989065e+00 -6.919705343e+00 -8.435955561e-01 1.78 -7.944051517e+00 -6.894533810e+00 -1.024230093e+00 1.80 -7.919106218e+00 -6.855358071e+00 -1.187566061e+00 1.82 -7.872306405e+00 -6.803462511e+00 -1.334841117e+00 1.84 -7.805824486e+00 -6.740156191e+00 -1.467215371e+00 1.86 -7.721792873e+00 -6.666736522e+00 -1.585775894e+00 1.88 -7.622262252e+00 -6.584460965e+00 -1.691540978e+00 1.90 -7.509174011e+00 -6.494526663e+00 -1.785464161e+00 1.92 -7.384343778e+00 -6.398057053e+00 -1.868438020e+00 1.94 -7.249453354e+00 -6.296094183e+00 -1.941297754e+00 1.96 -7.106048788e+00 -6.189595419e+00 -2.004824559e+00 1.98 -6.955542731e+00 -6.079433329e+00 -2.059748821e+00 2.00 -6.799219609e+00 -5.966397764e+00 -2.106753111e+00 2.02 -6.638242536e+00 -5.851199331e+00 -2.146475024e+00 2.04 -6.473661125e+00 -5.734473688e+00 -2.179509840e+00 2.06 -6.306419661e+00 -5.616786216e+00 -2.206413038e+00 2.08 -6.137365228e+00 -5.498636808e+00 -2.227702661e+00 2.10 -5.967255575e+00 -5.380464567e+00 -2.243861539e+00 2.12 -5.796766556e+00 -5.262652332e+00 -2.255339377e+00 2.14 -5.626499105e+00 -5.145530954e+00 -2.262554726e+00 2.16 -5.456985709e+00 -5.029383325e+00 -2.265896828e+00 2.18 -5.288696382e+00 -4.914448161e+00 -2.265727344e+00 2.20 -5.122044180e+00 -4.800923552e+00 -2.262381982e+00 2.22 -4.957390272e+00 -4.688970318e+00 -2.256172022e+00 2.24 -4.795048607e+00 -4.578715196e+00 -2.247385734e+00 2.26 -4.635290204e+00 -4.470253900e+00 -2.236289719e+00 2.28 -4.478347097e+00 -4.363654067e+00 -2.223130152e+00 2.30 -4.324415968e+00 -4.258958140e+00 -2.208133946e+00 2.32 -4.173661476e+00 -4.156186204e+00 -2.191509839e+00 2.34 -4.026219327e+00 -4.055338786e+00 -2.173449408e+00 2.36 -3.882199086e+00 -3.956399658e+00 -2.154128015e+00 2.38 -3.741686764e+00 -3.859338615e+00 -2.133705685e+00 2.40 -3.604747187e+00 -3.764114267e+00 -2.112327935e+00 2.42 -3.471426173e+00 -3.670676791e+00 -2.090126539e+00 2.44 -3.341752519e+00 -3.578970658e+00 -2.067220254e+00 2.46 -3.215739829e+00 -3.488937267e+00 -2.043715496e+00 2.48 -3.093388180e+00 -3.400517470e+00 -2.019706990e+00 2.50 -2.974685648e+00 -3.313653923e+00 -1.995278380e+00 2.52 -2.859609699e+00 -3.228293203e+00 -1.970502830e+00 2.54 -2.748128461e+00 -3.144387645e+00 -1.945443598e+00 2.56 -2.640201879e+00 -3.061896825e+00 -1.920154617e+00 2.58 -2.535782773e+00 -2.980788662e+00 -1.894681067e+00 2.60 -2.434817793e+00 -2.901040084e+00 -1.869059969e+00 2.62 -2.337248293e+00 -2.822637252e+00 -1.843320796e+00 2.64 -2.243011118e+00 -2.745575347e+00 -1.817486102e+00 2.66 -2.152039322e+00 -2.669857929e+00 -1.791572206e+00 2.68 -2.064262815e+00 -2.595495940e+00 -1.765589897e+00 2.70 -1.979608944e+00 -2.522506390e+00 -1.739545194e+00 2.72 -1.898003028e+00 -2.450910834e+00 -1.713440151e+00 2.74 -1.819368823e+00 -2.380733707e+00 -1.687273700e+00 2.76 -1.743628953e+00 -2.312000636e+00 -1.661042530e+00 2.78 -1.670705292e+00 -2.244736798e+00 -1.634741998e+00 2.80 -1.600519301e+00 -2.178965424e+00 -1.608367038e+00 2.82 -1.532992336e+00 -2.114706497e+00 -1.581913072e+00 2.84 -1.468045912e+00 -2.051975719e+00 -1.555376873e+00 2.86 -1.405601951e+00 -1.990783741e+00 -1.528757377e+00 2.88 -1.345582980e+00 -1.931135696e+00 -1.502056394e+00 2.90 -1.287912328e+00 -1.873031010e+00 -1.475279210e+00 2.92 -1.232514279e+00 -1.816463458e+00 -1.448435033e+00 2.94 -1.179314214e+00 -1.761421443e+00 -1.421537276e+00 2.96 -1.128238733e+00 -1.707888444e+00 -1.394603656e+00 2.98 -1.079215757e+00 -1.655843576e+00 -1.367656104e+00 3.00 -1.032174614e+00 -1.605262227e+00 -1.340720481e+00 3.02 -9.870461119e-01 -1.556116719e+00 -1.313826135e+00 3.04 -9.437625995e-01 -1.508376956e+00 -1.287005290e+00 3.06 -9.022580117e-01 -1.462011029e+00 -1.260292329e+00 3.08 -8.624679085e-01 -1.416985754e+00 -1.233722991e+00 3.10 -8.243295015e-01 -1.373267146e+00 -1.207333529e+00 3.12 -7.877816739e-01 -1.330820803e+00 -1.181159871e+00 3.14 -7.527649912e-01 -1.289612215e+00 -1.155236824e+00 3.16 -7.192217060e-01 -1.249607010e+00 -1.129597366e+00 3.18 -6.870957570e-01 -1.210771128e+00 -1.104272030e+00 3.20 -6.563327619e-01 -1.173070958e+00 -1.079288431e+00 3.22 -6.268800058e-01 -1.136473423e+00 -1.054670926e+00 3.24 -5.986864262e-01 -1.100946045e+00 -1.030440414e+00 3.26 -5.717025927e-01 -1.066456983e+00 -1.006614275e+00 3.28 -5.458806856e-01 -1.032975058e+00 -9.832064244e-01 3.30 -5.211744700e-01 -1.000469768e+00 -9.602274778e-01 3.32 -4.975392686e-01 -9.689112928e-01 -9.376849901e-01 3.34 -4.749319322e-01 -9.382704978e-01 -9.155837551e-01 3.36 -4.533108083e-01 -9.085189335e-01 -8.939261377e-01 3.38 -4.326357089e-01 -8.796288322e-01 -8.727124191e-01 3.40 -4.128678767e-01 -8.515731046e-01 -8.519411362e-01 3.42 -3.939699502e-01 -8.243253346e-01 -8.316094004e-01 3.44 -3.759059292e-01 -7.978597744e-01 -8.117131863e-01 3.46 -3.586411385e-01 -7.721513388e-01 -7.922475831e-01 3.48 -3.421421924e-01 -7.471756000e-01 -7.732070070e-01 3.50 -3.263769580e-01 -7.229087823e-01 -7.545853759e-01 3.52 -3.105370062e-01 -6.978797888e-01 -7.345165939e-01 3.54 -2.850979607e-01 -6.539666814e-01 -6.896355235e-01 3.56 -2.273910676e-01 -5.440337010e-01 -5.616939186e-01 3.58 -1.153811226e-01 -3.022564817e-01 -2.899855806e-01 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 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