# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-C # implementation = 2008--Kim-Y-M--Ti-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 Ti Ti Ti 0.02 8.896287132e+02 -2.352536621e+02 3.013353146e+02 0.04 8.240681183e+02 -2.078733106e+02 2.887876164e+02 0.06 7.628903702e+02 -1.831119220e+02 2.767315662e+02 0.08 7.058142704e+02 -1.607431873e+02 2.651486163e+02 0.10 6.525767101e+02 -1.405595078e+02 2.540209005e+02 0.12 6.029315002e+02 -1.223704708e+02 2.433312095e+02 0.14 5.566482746e+02 -1.060014489e+02 2.330629674e+02 0.16 5.135114602e+02 -9.129231099e+01 2.232002084e+02 0.18 4.733193126e+02 -7.809623779e+01 2.137275551e+02 0.20 4.358830112e+02 -6.627863309e+01 2.046301974e+02 0.22 4.010258121e+02 -5.571612342e+01 1.958938715e+02 0.24 3.685822561e+02 -4.629563917e+01 1.875048406e+02 0.26 3.383974263e+02 -3.791357082e+01 1.794498756e+02 0.28 3.103262548e+02 -3.047499429e+01 1.717162368e+02 0.30 2.842328756e+02 -2.389295983e+01 1.642916561e+02 0.32 2.599900189e+02 -1.808783952e+01 1.571643200e+02 0.34 2.374784472e+02 -1.298672840e+01 1.503228529e+02 0.36 2.165864290e+02 -8.522895088e+00 1.437563017e+02 0.38 1.972092484e+02 -4.635277676e+00 1.374541198e+02 0.40 1.792487481e+02 -1.268021226e+00 1.314061528e+02 0.42 1.626129048e+02 1.629946625e+00 1.256026241e+02 0.44 1.472154329e+02 4.105305129e+00 1.200341211e+02 0.46 1.329754177e+02 6.200697899e+00 1.146915821e+02 0.48 1.198169730e+02 7.955061098e+00 1.095662831e+02 0.50 1.076689237e+02 9.403924823e+00 1.046498263e+02 0.52 9.646451139e+01 1.057968995e+01 9.993412739e+01 0.54 8.614111978e+01 1.151188255e+01 9.541140442e+01 0.56 7.664002110e+01 1.222738771e+01 9.107416689e+01 0.58 6.790613988e+01 1.275066459e+01 8.691520489e+01 0.60 5.988783377e+01 1.310394421e+01 8.292757896e+01 0.62 5.253669004e+01 1.330741143e+01 7.910461015e+01 0.64 4.580733633e+01 1.337937250e+01 7.543987046e+01 0.66 3.965726468e+01 1.333640922e+01 7.192717369e+01 0.68 3.404666766e+01 1.319352093e+01 6.856056654e+01 0.70 2.893828548e+01 1.296425526e+01 6.533432007e+01 0.72 2.429726309e+01 1.266082852e+01 6.224292147e+01 0.74 2.009101620e+01 1.229423651e+01 5.928106611e+01 0.76 1.628910520e+01 1.187435660e+01 5.644364987e+01 0.78 1.286311586e+01 1.141004166e+01 5.372576180e+01 0.80 9.786545824e+00 1.090920640e+01 5.112267694e+01 0.82 7.034695592e+00 1.037890693e+01 4.862984955e+01 0.84 4.584562905e+00 9.825413759e+00 4.624290640e+01 0.86 2.414739101e+00 9.254278958e+00 4.395764051e+01 0.88 5.053060335e-01 8.670397838e+00 4.177000490e+01 0.90 -1.162268031e+00 8.078065616e+00 3.967610676e+01 0.92 -2.605235231e+00 7.481029499e+00 3.767220169e+01 0.94 -3.839679442e+00 6.882536612e+00 3.575468825e+01 0.96 -4.880633952e+00 6.285378219e+00 3.392010261e+01 0.98 -5.742207283e+00 5.691930697e+00 3.216511349e+01 1.00 -6.437718718e+00 5.104193771e+00 3.048651720e+01 1.02 -6.979844653e+00 4.523826602e+00 2.888123295e+01 1.04 -7.380776139e+00 3.952182385e+00 2.734629823e+01 1.06 -7.652386734e+00 3.390342273e+00 2.587886444e+01 1.08 -7.806408081e+00 2.839149582e+00 2.447619262e+01 1.10 -7.854608287e+00 2.299245465e+00 2.313564940e+01 1.12 -7.808965244e+00 1.771107465e+00 2.185470302e+01 1.14 -7.681823633e+00 1.255092653e+00 2.063091956e+01 1.16 -7.486020763e+00 7.514872643e-01 1.946195927e+01 1.18 -7.234963137e+00 2.605649469e-01 1.834557308e+01 1.20 -6.942633520e+00 -2.173443838e-01 1.727959913e+01 1.22 -6.623508359e+00 -6.817736610e-01 1.626195959e+01 1.24 -6.292368650e+00 -1.132025776e+00 1.529065744e+01 1.26 -5.963994893e+00 -1.567071595e+00 1.436377349e+01 1.28 -5.652748793e+00 -1.985446793e+00 1.347946338e+01 1.30 -5.372060366e+00 -2.385163227e+00 1.263595485e+01 1.32 -5.133857133e+00 -2.763661334e+00 1.183154497e+01 1.34 -4.947988894e+00 -3.117842590e+00 1.106459755e+01 1.36 -4.821713077e+00 -3.444231443e+00 1.033354059e+01 1.38 -4.759308010e+00 -3.739316025e+00 9.636863915e+00 1.40 -4.761872112e+00 -4.000094032e+00 8.973116771e+00 1.42 -4.827346122e+00 -4.224791974e+00 8.340905623e+00 1.44 -4.950766221e+00 -4.413631832e+00 7.738891966e+00 1.46 -5.124723990e+00 -4.569416003e+00 7.165790247e+00 1.48 -5.339981212e+00 -4.697651306e+00 6.620365852e+00 1.50 -5.586169283e+00 -4.806008728e+00 6.101433169e+00 1.52 -5.852497611e+00 -4.903139224e+00 5.607853728e+00 1.54 -6.128402571e+00 -4.997151403e+00 5.138534406e+00 1.56 -6.404085344e+00 -5.094235548e+00 4.692425695e+00 1.58 -6.670908649e+00 -5.197862524e+00 4.268520044e+00 1.60 -6.921644038e+00 -5.308724566e+00 3.865850253e+00 1.62 -7.150579549e+00 -5.425284743e+00 3.483487932e+00 1.64 -7.353509900e+00 -5.544628100e+00 3.120542018e+00 1.66 -7.527637733e+00 -5.663308673e+00 2.776157344e+00 1.68 -7.671415522e+00 -5.777999941e+00 2.449513263e+00 1.70 -7.784355082e+00 -5.885887969e+00 2.139822326e+00 1.72 -7.866826761e+00 -5.984837573e+00 1.846329004e+00 1.74 -7.919864695e+00 -6.073400162e+00 1.568308465e+00 1.76 -7.944989065e+00 -6.150732664e+00 1.305065393e+00 1.78 -7.944051517e+00 -6.216480261e+00 1.055932849e+00 1.80 -7.919106219e+00 -6.270655943e+00 8.202711822e-01 1.82 -7.872306405e+00 -6.313533839e+00 5.974669756e-01 1.84 -7.805824486e+00 -6.345562635e+00 3.869320353e-01 1.86 -7.721792873e+00 -6.367299373e+00 1.881024172e-01 1.88 -7.622262252e+00 -6.379361058e+00 4.374911721e-04 1.90 -7.509174011e+00 -6.382390618e+00 -1.765809597e-01 1.92 -7.384343778e+00 -6.377033787e+00 -3.434496045e-01 1.94 -7.249453354e+00 -6.363923998e+00 -5.006443975e-01 1.96 -7.106048788e+00 -6.343672956e+00 -6.486213782e-01 1.98 -6.955542731e+00 -6.316865136e+00 -7.878174409e-01 2.00 -6.799219609e+00 -6.284054945e+00 -9.186510745e-01 2.02 -6.638242536e+00 -6.245765606e+00 -1.041523073e+00 2.04 -6.473661125e+00 -6.202489176e+00 -1.156817221e+00 2.06 -6.306419661e+00 -6.154687236e+00 -1.264900944e+00 2.08 -6.137365228e+00 -6.102791992e+00 -1.366125946e+00 2.10 -5.967255575e+00 -6.047207589e+00 -1.460828812e+00 2.12 -5.796766556e+00 -5.988311522e+00 -1.549331588e+00 2.14 -5.626499105e+00 -5.926456076e+00 -1.631942342e+00 2.16 -5.456985709e+00 -5.861969742e+00 -1.708955700e+00 2.18 -5.288696382e+00 -5.795158587e+00 -1.780653359e+00 2.20 -5.122044180e+00 -5.726307570e+00 -1.847304581e+00 2.22 -4.957390272e+00 -5.655681789e+00 -1.909166669e+00 2.24 -4.795048607e+00 -5.583527664e+00 -1.966485421e+00 2.26 -4.635290204e+00 -5.510074054e+00 -2.019495564e+00 2.28 -4.478347097e+00 -5.435533312e+00 -2.068421174e+00 2.30 -4.324415968e+00 -5.360102277e+00 -2.113476080e+00 2.32 -4.173661476e+00 -5.283963214e+00 -2.154864243e+00 2.34 -4.026219327e+00 -5.207284697e+00 -2.192780132e+00 2.36 -3.882199086e+00 -5.130222441e+00 -2.227409070e+00 2.38 -3.741686764e+00 -5.052920090e+00 -2.258927583e+00 2.40 -3.604747187e+00 -4.975509955e+00 -2.287503717e+00 2.42 -3.471426173e+00 -4.898113714e+00 -2.313297357e+00 2.44 -3.341752519e+00 -4.820843072e+00 -2.336460526e+00 2.46 -3.215739828e+00 -4.743800377e+00 -2.357137669e+00 2.48 -3.093388180e+00 -4.667079212e+00 -2.375465936e+00 2.50 -2.974685648e+00 -4.590764942e+00 -2.391575446e+00 2.52 -2.859609699e+00 -4.514935239e+00 -2.405589545e+00 2.54 -2.748128461e+00 -4.439660569e+00 -2.417625051e+00 2.56 -2.640201879e+00 -4.365004654e+00 -2.427792497e+00 2.58 -2.535782773e+00 -4.291024914e+00 -2.436196358e+00 2.60 -2.434817793e+00 -4.217772872e+00 -2.442935280e+00 2.62 -2.337248293e+00 -4.145294544e+00 -2.448102292e+00 2.64 -2.243011118e+00 -4.073630803e+00 -2.451785024e+00 2.66 -2.152039322e+00 -4.002817725e+00 -2.454065908e+00 2.68 -2.064262815e+00 -3.932886911e+00 -2.455022383e+00 2.70 -1.979608944e+00 -3.863865796e+00 -2.454727094e+00 2.72 -1.898003028e+00 -3.795777931e+00 -2.453248087e+00 2.74 -1.819368823e+00 -3.728643263e+00 -2.450648999e+00 2.76 -1.743628953e+00 -3.662478381e+00 -2.446989253e+00 2.78 -1.670705292e+00 -3.597296765e+00 -2.442324247e+00 2.80 -1.600519301e+00 -3.533109010e+00 -2.436705541e+00 2.82 -1.532992336e+00 -3.469923039e+00 -2.430181046e+00 2.84 -1.468045912e+00 -3.407744307e+00 -2.422795216e+00 2.86 -1.405601951e+00 -3.346575989e+00 -2.414589234e+00 2.88 -1.345582980e+00 -3.286419159e+00 -2.405601202e+00 2.90 -1.287912328e+00 -3.227272959e+00 -2.395866335e+00 2.92 -1.232514279e+00 -3.169134750e+00 -2.385417152e+00 2.94 -1.179314214e+00 -3.112000241e+00 -2.374283666e+00 2.96 -1.128238733e+00 -3.055863550e+00 -2.362493585e+00 2.98 -1.079215757e+00 -3.000716947e+00 -2.350072497e+00 3.00 -1.032174614e+00 -2.946549020e+00 -2.337044075e+00 3.02 -9.870461119e-01 -2.893333033e+00 -2.323430263e+00 3.04 -9.437625994e-01 -2.840944486e+00 -2.309251475e+00 3.06 -9.022580117e-01 -2.788474825e+00 -2.294526785e+00 3.08 -8.624679085e-01 -2.727874287e+00 -2.279274113e+00 3.10 -8.243295015e-01 -2.612319590e+00 -2.263510415e+00 3.12 -7.877816739e-01 -2.479588717e+00 -2.247251860e+00 3.14 -7.527649911e-01 -2.421981901e+00 -2.230514008e+00 3.16 -7.192217060e-01 -2.381223445e+00 -2.213311970e+00 3.18 -6.870957570e-01 -2.342296679e+00 -2.195660574e+00 3.20 -6.563327618e-01 -2.304016563e+00 -2.177574511e+00 3.22 -6.268800058e-01 -2.266317912e+00 -2.159068470e+00 3.24 -5.986864262e-01 -2.229192048e+00 -2.140157265e+00 3.26 -5.717025927e-01 -2.192631963e+00 -2.120855947e+00 3.28 -5.458806856e-01 -2.156630443e+00 -2.101179902e+00 3.30 -5.211744700e-01 -2.121180069e+00 -2.081144927e+00 3.32 -4.975392686e-01 -2.086273258e+00 -2.060767303e+00 3.34 -4.749319322e-01 -2.051902303e+00 -2.040063840e+00 3.36 -4.533108083e-01 -2.018059408e+00 -2.019051912e+00 3.38 -4.326357089e-01 -1.984736724e+00 -1.997749469e+00 3.40 -4.128678767e-01 -1.951926382e+00 -1.976175043e+00 3.42 -3.939699502e-01 -1.919620520e+00 -1.954347725e+00 3.44 -3.759059292e-01 -1.887811312e+00 -1.932287142e+00 3.46 -3.586411385e-01 -1.856490992e+00 -1.910013405e+00 3.48 -3.421421924e-01 -1.825651876e+00 -1.887547058e+00 3.50 -3.263769580e-01 -1.795286382e+00 -1.864909005e+00 3.52 -3.113145198e-01 -1.765387046e+00 -1.842120435e+00 3.54 -2.969251427e-01 -1.735946539e+00 -1.819202736e+00 3.56 -2.831802371e-01 -1.706957679e+00 -1.796177404e+00 3.58 -2.700523229e-01 -1.678413440e+00 -1.773065947e+00 3.60 -2.575149940e-01 -1.650306962e+00 -1.749889787e+00 3.62 -2.455428844e-01 -1.622631558e+00 -1.726670162e+00 3.64 -2.341116334e-01 -1.595380714e+00 -1.703428033e+00 3.66 -2.231978522e-01 -1.568548098e+00 -1.680183985e+00 3.68 -2.127790907e-01 -1.542127554e+00 -1.656958138e+00 3.70 -2.028338056e-01 -1.516113106e+00 -1.633770066e+00 3.72 -1.933413282e-01 -1.490498954e+00 -1.610638718e+00 3.74 -1.842818339e-01 -1.465279469e+00 -1.587582349e+00 3.76 -1.756363118e-01 -1.440449188e+00 -1.564618454e+00 3.78 -1.673865349e-01 -1.416002810e+00 -1.541763721e+00 3.80 -1.595150322e-01 -1.391935186e+00 -1.519033985e+00 3.82 -1.520050598e-01 -1.368241314e+00 -1.496444190e+00 3.84 -1.448405745e-01 -1.344916328e+00 -1.474008367e+00 3.86 -1.380062070e-01 -1.321955492e+00 -1.451739615e+00 3.88 -1.314872364e-01 -1.299354186e+00 -1.429650091e+00 3.90 -1.252695653e-01 -1.277107903e+00 -1.407751013e+00 3.92 -1.193396958e-01 -1.255212234e+00 -1.386052663e+00 3.94 -1.136847060e-01 -1.233662861e+00 -1.364564403e+00 3.96 -1.082922277e-01 -1.212455548e+00 -1.343294692e+00 3.98 -1.031504241e-01 -1.191586134e+00 -1.322251113e+00 4.00 -9.824796913e-02 -1.171050522e+00 -1.301440403e+00 4.02 -9.357402686e-02 -1.150844671e+00 -1.280868486e+00 4.04 -8.911823167e-02 -1.130964595e+00 -1.260540509e+00 4.06 -8.487066938e-02 -1.111406350e+00 -1.240460882e+00 4.08 -8.082185878e-02 -1.092166031e+00 -1.220633321e+00 4.10 -7.696273401e-02 -1.073239769e+00 -1.201060886e+00 4.12 -7.328462740e-02 -1.054623728e+00 -1.181746029e+00 4.14 -6.977925308e-02 -1.036314098e+00 -1.162690634e+00 4.16 -6.643869112e-02 -1.018307099e+00 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