# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2009--Kim-H-K-Jung-W-S-Lee-B-J--Fe-Ti-C # implementation = 2009--Kim-H-K--Fe-Ti-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 C Ti Fe Fe Fe Ti Ti Ti 0.02 8.896287130e+02 2.505310489e+03 -2.352536620e+02 1.093458967e+03 1.720223496e+03 3.013353146e+02 0.04 8.240681181e+02 2.342784748e+03 -2.078733104e+02 1.028796903e+03 1.623499106e+03 2.887876164e+02 0.06 7.628903700e+02 2.189432750e+03 -1.831119218e+02 9.682423742e+02 1.531902254e+03 2.767315662e+02 0.08 7.058142704e+02 2.044916053e+03 -1.607431873e+02 9.114399487e+02 1.445203559e+03 2.651486163e+02 0.10 6.525767101e+02 1.908872351e+03 -1.405595079e+02 8.580843703e+02 1.363174102e+03 2.540209005e+02 0.12 6.029315002e+02 1.780925989e+03 -1.223704708e+02 8.079109090e+02 1.285588324e+03 2.433312095e+02 0.14 5.566482745e+02 1.660695893e+03 -1.060014489e+02 7.606877385e+02 1.212226057e+03 2.330629674e+02 0.16 5.135114603e+02 1.547801520e+03 -9.129231100e+01 7.162099146e+02 1.142873905e+03 2.232002084e+02 0.18 4.733193128e+02 1.441867267e+03 -7.809623789e+01 6.742946139e+02 1.077326128e+03 2.137275551e+02 0.20 4.358830112e+02 1.342525697e+03 -6.627863318e+01 6.347773645e+02 1.015385183e+03 2.046301974e+02 0.22 4.010258121e+02 1.249419846e+03 -5.571612343e+01 5.975090553e+02 9.568619904e+02 1.958938715e+02 0.24 3.685822561e+02 1.162204829e+03 -4.629563915e+01 5.623535575e+02 9.015760130e+02 1.875048406e+02 0.26 3.383974263e+02 1.080548897e+03 -3.791357084e+01 5.291858263e+02 8.493551953e+02 1.794498756e+02 0.28 3.103262549e+02 1.004134088e+03 -3.047499435e+01 4.978903803e+02 8.000358081e+02 1.717162368e+02 0.30 2.842328756e+02 9.326565460e+02 -2.389295985e+01 4.683600770e+02 7.534622260e+02 1.642916561e+02 0.32 2.599900188e+02 8.658266179e+02 -1.808783948e+01 4.404951204e+02 7.094866605e+02 1.571643200e+02 0.34 2.374784471e+02 8.033687508e+02 -1.298672836e+01 4.142022508e+02 6.679688649e+02 1.503228529e+02 0.36 2.165864290e+02 7.450212648e+02 -8.522895079e+00 3.893940785e+02 6.287758247e+02 1.437563017e+02 0.38 1.972092484e+02 6.905360222e+02 -4.635277680e+00 3.659885299e+02 5.917814406e+02 1.374541198e+02 0.40 1.792487481e+02 6.396780269e+02 -1.268021196e+00 3.439083827e+02 5.568662118e+02 1.314061528e+02 0.42 1.626129047e+02 5.922249736e+02 1.629946675e+00 3.230808719e+02 5.239169225e+02 1.256026241e+02 0.44 1.472154328e+02 5.479667641e+02 4.105305163e+00 3.034373512e+02 4.928263366e+02 1.200341211e+02 0.46 1.329754177e+02 5.067050035e+02 6.200697901e+00 2.849129995e+02 4.634929009e+02 1.146915821e+02 0.48 1.198169730e+02 4.682524883e+02 7.955061095e+00 2.674465626e+02 4.358204591e+02 1.095662831e+02 0.50 1.076689237e+02 4.324326913e+02 9.403924837e+00 2.509801245e+02 4.097179772e+02 1.046498263e+02 0.52 9.646451137e+01 3.990792518e+02 1.057968997e+01 2.354589025e+02 3.850992808e+02 9.993412739e+01 0.54 8.614111977e+01 3.680354735e+02 1.151188255e+01 2.208310604e+02 3.618828038e+02 9.541140442e+01 0.56 7.664002113e+01 3.391538347e+02 1.222738769e+01 2.070475399e+02 3.399913491e+02 9.107416689e+01 0.58 6.790613989e+01 3.122955133e+02 1.275066458e+01 1.940619038e+02 3.193518608e+02 8.691520489e+01 0.60 5.988783377e+01 2.873299278e+02 1.310394421e+01 1.818301925e+02 2.998952078e+02 8.292757896e+01 0.62 5.253669004e+01 2.641342953e+02 1.330741144e+01 1.703107892e+02 2.815559775e+02 7.910461015e+01 0.64 4.580733634e+01 2.425932080e+02 1.337937250e+01 1.594642946e+02 2.642722807e+02 7.543987046e+01 0.66 3.965726471e+01 2.225982273e+02 1.333640920e+01 1.492534099e+02 2.479855659e+02 7.192717369e+01 0.68 3.404666767e+01 2.040474970e+02 1.319352092e+01 1.396428253e+02 2.326404432e+02 6.856056654e+01 0.70 2.893828547e+01 1.868453753e+02 1.296425527e+01 1.305991168e+02 2.181845174e+02 6.533432007e+01 0.72 2.429726308e+01 1.709020835e+02 1.266082852e+01 1.220906471e+02 2.045682297e+02 6.224292147e+01 0.74 2.009101620e+01 1.561333730e+02 1.229423650e+01 1.140874729e+02 1.917447073e+02 5.928106611e+01 0.76 1.628910520e+01 1.424602100e+02 1.187435660e+01 1.065612569e+02 1.796696210e+02 5.644364988e+01 0.78 1.286311585e+01 1.298084755e+02 1.141004166e+01 9.948518385e+01 1.683010505e+02 5.372576180e+01 0.80 9.786545805e+00 1.181086825e+02 1.090920641e+01 9.283388205e+01 1.575993564e+02 5.112267694e+01 0.82 7.034695578e+00 1.072957072e+02 1.037890694e+01 8.658334790e+01 1.475270585e+02 4.862984954e+01 0.84 4.584562903e+00 9.730853623e+01 9.825413760e+00 8.071087475e+01 1.380487212e+02 4.624290640e+01 0.86 2.414739098e+00 8.809002642e+01 9.254278959e+00 7.519498536e+01 1.291308446e+02 4.395764051e+01 0.88 5.053060216e-01 7.958667933e+01 8.670397843e+00 7.001536771e+01 1.207417609e+02 4.177000490e+01 0.90 -1.162268043e+00 7.174842764e+01 8.078065621e+00 6.515281414e+01 1.128515369e+02 3.967610676e+01 0.92 -2.605235234e+00 6.452843401e+01 7.481029500e+00 6.058916348e+01 1.054318809e+02 3.767220169e+01 0.94 -3.839679436e+00 5.788290151e+01 6.882536609e+00 5.630724616e+01 9.845605520e+01 3.575468825e+01 0.96 -4.880633949e+00 5.177089523e+01 6.285378218e+00 5.229083216e+01 9.189879253e+01 3.392010261e+01 0.98 -5.742207286e+00 4.615417443e+01 5.691930698e+00 4.852458154e+01 8.573621739e+01 3.216511349e+01 1.00 -6.437718720e+00 4.099703479e+01 5.104193771e+00 4.499399750e+01 7.994577116e+01 3.048651720e+01 1.02 -6.979844648e+00 3.626616019e+01 4.523826600e+00 4.168538184e+01 7.450614134e+01 2.888123295e+01 1.04 -7.380776130e+00 3.193048384e+01 3.952182382e+00 3.858579266e+01 6.939719446e+01 2.734629823e+01 1.06 -7.652386731e+00 2.796105813e+01 3.390342272e+00 3.568300427e+01 6.459991251e+01 2.587886444e+01 1.08 -7.806408083e+00 2.433093267e+01 2.839149583e+00 3.296546916e+01 6.009633281e+01 2.447619262e+01 1.10 -7.854608288e+00 2.101504006e+01 2.299245465e+00 3.042228185e+01 5.586949094e+01 2.313564940e+01 1.12 -7.808965240e+00 1.799008868e+01 1.771107464e+00 2.804314465e+01 5.190336674e+01 2.185470302e+01 1.14 -7.681823629e+00 1.523446177e+01 1.255092653e+00 2.581833517e+01 4.818283317e+01 2.063091956e+01 1.16 -7.486020765e+00 1.272812177e+01 7.514872648e-01 2.373867553e+01 4.469360791e+01 1.946195927e+01 1.18 -7.234963141e+00 1.045251837e+01 2.605649478e-01 2.179550312e+01 4.142220746e+01 1.834557308e+01 1.20 -6.942633523e+00 8.390498708e+00 -2.173443834e-01 1.998064289e+01 3.835590371e+01 1.727959913e+01 1.22 -6.623508359e+00 6.526217247e+00 -6.817736610e-01 1.828638110e+01 3.548268281e+01 1.626195959e+01 1.24 -6.292368651e+00 4.845042706e+00 -1.132025776e+00 1.670544038e+01 3.279120625e+01 1.529065744e+01 1.26 -5.963994897e+00 3.333458628e+00 -1.567071595e+00 1.523095614e+01 3.027077400e+01 1.436377348e+01 1.28 -5.652748798e+00 1.978954068e+00 -1.985446792e+00 1.385645420e+01 2.791128963e+01 1.347946338e+01 1.30 -5.372060367e+00 7.699012063e-01 -2.385163227e+00 1.257582957e+01 2.570322719e+01 1.263595485e+01 1.32 -5.133857132e+00 -3.045820476e-01 -2.763661334e+00 1.138332632e+01 2.363760005e+01 1.183154497e+01 1.34 -4.947988895e+00 -1.254783807e+00 -3.117842590e+00 1.027351859e+01 2.170593123e+01 1.106459755e+01 1.36 -4.821713079e+00 -2.090559218e+00 -3.444231443e+00 9.241292491e+00 1.990022541e+01 1.033354059e+01 1.38 -4.759308011e+00 -2.821489501e+00 -3.739316025e+00 8.281829035e+00 1.821294244e+01 9.636863915e+00 1.40 -4.761872111e+00 -3.457020535e+00 -4.000094032e+00 7.390587929e+00 1.663697221e+01 8.973116771e+00 1.42 -4.827346120e+00 -4.006556356e+00 -4.224791974e+00 6.563292226e+00 1.516561093e+01 8.340905623e+00 1.44 -4.950766220e+00 -4.479480703e+00 -4.413631832e+00 5.795913810e+00 1.379253869e+01 7.738891966e+00 1.46 -5.124723991e+00 -4.885085166e+00 -4.569416003e+00 5.084659628e+00 1.251179817e+01 7.165790247e+00 1.48 -5.339981212e+00 -5.232397697e+00 -4.697651306e+00 4.425958659e+00 1.131777458e+01 6.620365852e+00 1.50 -5.586169281e+00 -5.529928951e+00 -4.806008728e+00 3.816449578e+00 1.020517659e+01 6.101433169e+00 1.52 -5.852497610e+00 -5.785380157e+00 -4.903139224e+00 3.252969078e+00 9.169018349e+00 5.607853729e+00 1.54 -6.128402571e+00 -6.005374658e+00 -4.997151403e+00 2.732540815e+00 8.204602510e+00 5.138534406e+00 1.56 -6.404085344e+00 -6.195276683e+00 -5.094235548e+00 2.252364951e+00 7.307504089e+00 4.692425695e+00 1.58 -6.670908649e+00 -6.359141778e+00 -5.197862524e+00 1.809808240e+00 6.473555258e+00 4.268520044e+00 1.60 -6.921644037e+00 -6.499809533e+00 -5.308724566e+00 1.402394666e+00 5.698830949e+00 3.865850253e+00 1.62 -7.150579549e+00 -6.619113516e+00 -5.425284743e+00 1.027796574e+00 4.979635244e+00 3.483487932e+00 1.64 -7.353509901e+00 -6.718158603e+00 -5.544628100e+00 6.838262909e-01 4.312488510e+00 3.120542018e+00 1.66 -7.527637734e+00 -6.797609211e+00 -5.663308673e+00 3.684281849e-01 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-6.666736522e+00 -6.367299373e+00 -1.585775894e+00 -4.030000016e-01 1.881024173e-01 1.88 -7.622262252e+00 -6.584460965e+00 -6.379361058e+00 -1.691540978e+00 -6.530224860e-01 4.374913863e-04 1.90 -7.509174011e+00 -6.494526664e+00 -6.382390618e+00 -1.785464161e+00 -8.812761016e-01 -1.765809595e-01 1.92 -7.384343778e+00 -6.398057053e+00 -6.377033787e+00 -1.868438021e+00 -1.089230881e+00 -3.434496045e-01 1.94 -7.249453354e+00 -6.296094184e+00 -6.363923998e+00 -1.941297754e+00 -1.278267135e+00 -5.006443976e-01 1.96 -7.106048788e+00 -6.189595419e+00 -6.343672956e+00 -2.004824559e+00 -1.449680643e+00 -6.486213781e-01 1.98 -6.955542731e+00 -6.079433329e+00 -6.316865136e+00 -2.059748821e+00 -1.604687551e+00 -7.878174407e-01 2.00 -6.799219609e+00 -5.966397764e+00 -6.284054945e+00 -2.106753111e+00 -1.744428990e+00 -9.186510745e-01 2.02 -6.638242536e+00 -5.851199332e+00 -6.245765606e+00 -2.146475024e+00 -1.869975446e+00 -1.041523074e+00 2.04 -6.473661125e+00 -5.734473688e+00 -6.202489176e+00 -2.179509840e+00 -1.982330867e+00 -1.156817221e+00 2.06 -6.306419661e+00 -5.616786216e+00 -6.154687236e+00 -2.206413038e+00 -2.082436556e+00 -1.264900944e+00 2.08 -6.137365228e+00 -5.498636808e+00 -6.102791992e+00 -2.227702661e+00 -2.171174832e+00 -1.366125946e+00 2.10 -5.967255575e+00 -5.380464567e+00 -6.047207589e+00 -2.243861539e+00 -2.249372482e+00 -1.460828812e+00 2.12 -5.796766556e+00 -5.262652332e+00 -5.988311522e+00 -2.255339377e+00 -2.317804022e+00 -1.549331588e+00 2.14 -5.626499105e+00 -5.145530954e+00 -5.926456076e+00 -2.262554726e+00 -2.377194765e+00 -1.631942343e+00 2.16 -5.456985709e+00 -5.029383325e+00 -5.861969742e+00 -2.265896828e+00 -2.428223724e+00 -1.708955700e+00 2.18 -5.288696382e+00 -4.914448161e+00 -5.795158587e+00 -2.265727344e+00 -2.471526331e+00 -1.780653359e+00 2.20 -5.122044180e+00 -4.800923552e+00 -5.726307570e+00 -2.262381983e+00 -2.507697015e+00 -1.847304581e+00 2.22 -4.957390272e+00 -4.688970318e+00 -5.655681789e+00 -2.256172022e+00 -2.537291613e+00 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