# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Nb-C # implementation = 2010--Kim-H-K--Fe-Nb-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 C Nb Fe Fe Fe Nb Nb Nb 0.02 8.896287132e+02 2.505310489e+03 9.718959643e+00 1.093458968e+03 7.782973634e+02 1.031338583e+02 0.04 8.240681183e+02 2.342784748e+03 2.298613974e+01 1.028796903e+03 7.376143377e+02 9.794412176e+01 0.06 7.628903702e+02 2.189432750e+03 3.451388004e+01 9.682423745e+02 6.990354319e+02 9.285628569e+01 0.08 7.058142704e+02 2.044916053e+03 4.443693231e+01 9.114399486e+02 6.624357565e+02 8.789190257e+01 0.10 6.525767101e+02 1.908872351e+03 5.288869291e+01 8.580843701e+02 6.277014882e+02 8.306674026e+01 0.12 6.029315002e+02 1.780925989e+03 5.999857462e+01 8.079109090e+02 5.947282999e+02 7.839193750e+01 0.14 5.566482746e+02 1.660695894e+03 6.589029695e+01 7.606877386e+02 5.634200743e+02 7.387494191e+01 0.16 5.135114602e+02 1.547801520e+03 7.068084370e+01 7.162099145e+02 5.336878444e+02 6.952027056e+01 0.18 4.733193126e+02 1.441867267e+03 7.447990023e+01 6.742946137e+02 5.054489186e+02 6.533012576e+01 0.20 4.358830112e+02 1.342525697e+03 7.738963123e+01 6.347773644e+02 4.786261537e+02 6.130489307e+01 0.22 4.010258121e+02 1.249419846e+03 7.950469591e+01 5.975090553e+02 4.531473499e+02 5.744354319e+01 0.24 3.685822561e+02 1.162204829e+03 8.091242476e+01 5.623535575e+02 4.289447419e+02 5.374395584e+01 0.26 3.383974263e+02 1.080548897e+03 8.169310229e+01 5.291858263e+02 4.059545707e+02 5.020318019e+01 0.28 3.103262548e+02 1.004134087e+03 8.192031551e+01 4.978903803e+02 3.841167199e+02 4.681764382e+01 0.30 2.842328756e+02 9.326565460e+02 8.166133926e+01 4.683600770e+02 3.633744043e+02 4.358331981e+01 0.32 2.599900189e+02 8.658266180e+02 8.097753773e+01 4.404951204e+02 3.436739028e+02 4.049586013e+01 0.34 2.374784472e+02 8.033687509e+02 7.992476795e+01 4.142022508e+02 3.249643262e+02 3.755070155e+01 0.36 2.165864290e+02 7.450212648e+02 7.855377547e+01 3.893940785e+02 3.071974142e+02 3.474314955e+01 0.38 1.972092484e+02 6.905360222e+02 7.691057581e+01 3.659885299e+02 2.903273573e+02 3.206844424e+01 0.40 1.792487481e+02 6.396780270e+02 7.503681775e+01 3.439083827e+02 2.743106382e+02 2.952181207e+01 0.42 1.626129048e+02 5.922249738e+02 7.297012617e+01 3.230808719e+02 2.591058901e+02 2.709850587e+01 0.44 1.472154329e+02 5.479667642e+02 7.074442347e+01 3.034373512e+02 2.446737702e+02 2.479383568e+01 0.46 1.329754177e+02 5.067050035e+02 6.839022935e+01 2.849129995e+02 2.309768430e+02 2.260319212e+01 0.48 1.198169730e+02 4.682524883e+02 6.593493940e+01 2.674465626e+02 2.179794762e+02 2.052206381e+01 0.50 1.076689237e+02 4.324326914e+02 6.340308326e+01 2.509801245e+02 2.056477433e+02 1.854605017e+01 0.52 9.646451139e+01 3.990792519e+02 6.081656347e+01 2.354589025e+02 1.939493349e+02 1.667087032e+01 0.54 8.614111978e+01 3.680354735e+02 5.819487598e+01 2.208310604e+02 1.828534761e+02 1.489236912e+01 0.56 7.664002110e+01 3.391538346e+02 5.555531364e+01 2.070475398e+02 1.723308493e+02 1.320652082e+01 0.58 6.790613988e+01 3.122955132e+02 5.291315385e+01 1.940619038e+02 1.623535229e+02 1.160943092e+01 0.60 5.988783377e+01 2.873299278e+02 5.028183154e+01 1.818301925e+02 1.528948833e+02 1.009733656e+01 0.62 5.253669004e+01 2.641342954e+02 4.767309851e+01 1.703107892e+02 1.439295719e+02 8.666605841e+00 0.64 4.580733633e+01 2.425932080e+02 4.509717031e+01 1.594642946e+02 1.354334253e+02 7.313736303e+00 0.66 3.965726468e+01 2.225982272e+02 4.256286157e+01 1.492534099e+02 1.273834190e+02 6.035352741e+00 0.68 3.404666766e+01 2.040474970e+02 4.007771058e+01 1.396428253e+02 1.197576134e+02 4.828204591e+00 0.70 2.893828548e+01 1.868453754e+02 3.764809420e+01 1.305991168e+02 1.125351038e+02 3.689162943e+00 0.72 2.429726309e+01 1.709020835e+02 3.527933358e+01 1.220906471e+02 1.056959720e+02 2.615217337e+00 0.74 2.009101620e+01 1.561333730e+02 3.297579159e+01 1.140874729e+02 9.922124030e+01 1.603472384e+00 0.76 1.628910520e+01 1.424602100e+02 3.074096254e+01 1.065612569e+02 9.309282854e+01 6.511443059e-01 0.78 1.286311586e+01 1.298084756e+02 2.857755473e+01 9.948518386e+01 8.729351226e+01 -2.444425780e-01 0.80 9.786545824e+00 1.181086825e+02 2.648756647e+01 9.283388207e+01 8.180688342e+01 -1.085859371e+00 0.82 7.034695592e+00 1.072957073e+02 2.447235600e+01 8.658334791e+01 7.661731274e+01 -1.875576097e+00 0.84 4.584562905e+00 9.730853623e+01 2.253270587e+01 8.071087475e+01 7.170991385e+01 -2.615965158e+00 0.86 2.414739101e+00 8.809002643e+01 2.066888219e+01 7.519498536e+01 6.707050906e+01 -3.309304731e+00 0.88 5.053060335e-01 7.958667936e+01 1.888068916e+01 7.001536772e+01 6.268559675e+01 -3.957782093e+00 0.90 -1.162268031e+00 7.174842767e+01 1.716751942e+01 6.515281415e+01 5.854232016e+01 -4.563496871e+00 0.92 -2.605235231e+00 6.452843402e+01 1.552840049e+01 6.058916348e+01 5.462843770e+01 -5.128464202e+00 0.94 -3.839679442e+00 5.788290150e+01 1.396203786e+01 5.630724615e+01 5.093229452e+01 -5.654617805e+00 0.96 -4.880633952e+00 5.177089522e+01 1.246685507e+01 5.229083215e+01 4.744279545e+01 -6.143812964e+00 0.98 -5.742207283e+00 4.615417444e+01 1.104103120e+01 4.852458154e+01 4.414937908e+01 -6.597829416e+00 1.00 -6.437718718e+00 4.099703479e+01 9.682536252e+00 4.499399750e+01 4.104199306e+01 -7.018374148e+00 1.02 -6.979844653e+00 3.626616017e+01 8.389164814e+00 4.168538184e+01 3.811107050e+01 -7.407084107e+00 1.04 -7.380776139e+00 3.193048382e+01 7.158568391e+00 3.858579265e+01 3.534750746e+01 -7.765528808e+00 1.06 -7.652386734e+00 2.796105812e+01 5.988286902e+00 3.568300427e+01 3.274264142e+01 -8.095212870e+00 1.08 -7.806408081e+00 2.433093268e+01 4.875779658e+00 3.296546916e+01 3.028823072e+01 -8.397578451e+00 1.10 -7.854608287e+00 2.101504006e+01 3.818456183e+00 3.042228185e+01 2.797643499e+01 -8.674007608e+00 1.12 -7.808965244e+00 1.799008867e+01 2.813707142e+00 2.804314465e+01 2.579979636e+01 -8.925824568e+00 1.14 -7.681823633e+00 1.523446176e+01 1.858935544e+00 2.581833517e+01 2.375122164e+01 -9.154297928e+00 1.16 -7.486020763e+00 1.272812177e+01 9.515882658e-01 2.373867553e+01 2.182396524e+01 -9.360642768e+00 1.18 -7.234963137e+00 1.045251838e+01 8.918775951e-02 2.179550312e+01 2.001161282e+01 -9.546022697e+00 1.20 -6.942633520e+00 8.390498713e+00 -7.306363868e-01 1.998064289e+01 1.830806582e+01 -9.711551819e+00 1.22 -6.623508359e+00 6.526217246e+00 -1.510116583e+00 1.828638110e+01 1.670752653e+01 -9.858296637e+00 1.24 -6.292368650e+00 4.845042709e+00 -2.251317868e+00 1.670544038e+01 1.520448397e+01 -9.987277881e+00 1.26 -5.963994893e+00 3.333458638e+00 -2.956111067e+00 1.523095614e+01 1.379370035e+01 -1.009947227e+01 1.28 -5.652748793e+00 1.978954078e+00 -3.626149702e+00 1.385645420e+01 1.247019816e+01 -1.019581424e+01 1.30 -5.372060366e+00 7.699012097e-01 -4.262852023e+00 1.257582957e+01 1.122924784e+01 -1.027719753e+01 1.32 -5.133857133e+00 -3.045820494e-01 -4.867389561e+00 1.138332632e+01 1.006635604e+01 -1.034447682e+01 1.34 -4.947988894e+00 -1.254783806e+00 -5.440683502e+00 1.027351859e+01 8.977254409e+00 -1.039846922e+01 1.36 -4.821713077e+00 -2.090559214e+00 -5.983409931e+00 9.241292492e+00 7.957888882e+00 -1.043995577e+01 1.38 -4.759308010e+00 -2.821489499e+00 -6.496014592e+00 8.281829036e+00 7.004409482e+00 -1.046968280e+01 1.40 -4.761872112e+00 -3.457020538e+00 -6.978737229e+00 7.390587928e+00 6.113160576e+00 -1.048836336e+01 1.42 -4.827346122e+00 -4.006556361e+00 -7.431644943e+00 6.563292225e+00 5.280671600e+00 -1.049667846e+01 1.44 -4.950766221e+00 -4.479480704e+00 -7.854673250e+00 5.795913810e+00 4.503648193e+00 -1.049527840e+01 1.46 -5.124723990e+00 -4.885085165e+00 -8.247672884e+00 5.084659628e+00 3.778963760e+00 -1.048478395e+01 1.48 -5.339981212e+00 -5.232397698e+00 -8.610459843e+00 4.425958658e+00 3.103651416e+00 -1.046578753e+01 1.50 -5.586169283e+00 -5.529928954e+00 -8.942865791e+00 3.816449577e+00 2.474896311e+00 -1.043885432e+01 1.52 -5.852497611e+00 -5.785380159e+00 -9.244785900e+00 3.252969076e+00 1.890028318e+00 -1.040452339e+01 1.54 -6.128402571e+00 -6.005374657e+00 -9.516221333e+00 2.732540816e+00 1.346515053e+00 -1.036330869e+01 1.56 -6.404085344e+00 -6.195276682e+00 -9.757314072e+00 2.252364951e+00 8.419552344e-01 -1.031570008e+01 1.58 -6.670908649e+00 -6.359141778e+00 -9.968372407e+00 1.809808240e+00 3.740723545e-01 -1.026216432e+01 1.60 -6.921644038e+00 -6.499809534e+00 -1.014988621e+01 1.402394665e+00 -5.929135481e-02 -1.020314593e+01 1.62 -7.150579549e+00 -6.619113516e+00 -1.030253190e+01 1.027796574e+00 -4.601806625e-01 -1.013906817e+01 1.64 -7.353509900e+00 -6.718158600e+00 -1.042716773e+01 6.838262921e-01 -8.305328065e-01 -1.007033382e+01 1.66 -7.527637733e+00 -6.797609209e+00 -1.052482076e+01 3.684281861e-01 -1.172182699e+00 -9.997326049e+00 1.68 -7.671415522e+00 -6.857941763e+00 -1.059666706e+01 7.967116607e-02 -1.486867879e+00 -9.920409183e+00 1.70 -7.784355082e+00 -6.899633762e+00 -1.064400723e+01 -1.842584119e-01 -1.776233227e+00 -9.839929480e+00 1.72 -7.866826761e+00 -6.923281799e+00 -1.066823909e+01 -4.250634530e-01 -2.041835441e+00 -9.756215846e+00 1.74 -7.919864695e+00 -6.929655872e+00 -1.067082943e+01 -6.443424657e-01 -2.285147305e+00 -9.669580537e+00 1.76 -7.944989065e+00 -6.919705343e+00 -1.065328633e+01 -8.435955561e-01 -2.507561732e+00 -9.580319827e+00 1.78 -7.944051517e+00 -6.894533810e+00 -1.061713344e+01 -1.024230093e+00 -2.710395615e+00 -9.488714645e+00 1.80 -7.919106219e+00 -6.855358071e+00 -1.056388695e+01 -1.187566061e+00 -2.894893478e+00 -9.395031191e+00 1.82 -7.872306405e+00 -6.803462511e+00 -1.049503596e+01 -1.334841117e+00 -3.062230943e+00 -9.299521515e+00 1.84 -7.805824486e+00 -6.740156192e+00 -1.041202648e+01 -1.467215372e+00 -3.213518022e+00 -9.202424081e+00 1.86 -7.721792873e+00 -6.666736523e+00 -1.031624891e+01 -1.585775894e+00 -3.349802238e+00 -9.103964297e+00 1.88 -7.622262252e+00 -6.584460966e+00 -1.020902903e+01 -1.691540978e+00 -3.472071579e+00 -9.004355021e+00 1.90 -7.509174011e+00 -6.494526664e+00 -1.009162192e+01 -1.785464162e+00 -3.581257302e+00 -8.903797044e+00 1.92 -7.384343778e+00 -6.398057053e+00 -9.965208568e+00 -1.868438021e+00 -3.678236593e+00 -8.802479549e+00 1.94 -7.249453354e+00 -6.296094184e+00 -9.830894590e+00 -1.941297754e+00 -3.763835078e+00 -8.700580542e+00 1.96 -7.106048788e+00 -6.189595419e+00 -9.689710636e+00 -2.004824560e+00 -3.838829208e+00 -8.598267267e+00 1.98 -6.955542731e+00 -6.079433329e+00 -9.542614077e+00 -2.059748821e+00 -3.903948520e+00 -8.495696589e+00 2.00 -6.799219609e+00 -5.966397764e+00 -9.390491582e+00 -2.106753111e+00 -3.959877776e+00 -8.393015361e+00 2.02 -6.638242536e+00 -5.851199331e+00 -9.234162273e+00 -2.146475024e+00 -4.007259001e+00 -8.290360765e+00 2.04 -6.473661125e+00 -5.734473688e+00 -9.074381206e+00 -2.179509840e+00 -4.046693416e+00 -8.187860631e+00 2.06 -6.306419661e+00 -5.616786216e+00 -8.911843002e+00 -2.206413038e+00 -4.078743286e+00 -8.085633737e+00 2.08 -6.137365228e+00 -5.498636808e+00 -8.747185472e+00 -2.227702661e+00 -4.103933687e+00 -7.983790084e+00 2.10 -5.967255575e+00 -5.380464567e+00 -8.580993169e+00 -2.243861538e+00 -4.122754203e+00 -7.882431150e+00 2.12 -5.796766556e+00 -5.262652332e+00 -8.413800783e+00 -2.255339376e+00 -4.135660576e+00 -7.781650128e+00 2.14 -5.626499105e+00 -5.145530954e+00 -8.246096368e+00 -2.262554726e+00 -4.143076302e+00 -7.681532136e+00 2.16 -5.456985709e+00 -5.029383325e+00 -8.078324381e+00 -2.265896828e+00 -4.145394201e+00 -7.582154410e+00 2.18 -5.288696382e+00 -4.914448161e+00 -7.910888526e+00 -2.265727344e+00 -4.142977977e+00 -7.483586485e+00 2.20 -5.122044180e+00 -4.800923552e+00 -7.744154415e+00 -2.262381982e+00 -4.136163773e+00 -7.385890343e+00 2.22 -4.957390272e+00 -4.688970318e+00 -7.578452048e+00 -2.256172022e+00 -4.125261735e+00 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