# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-N # implementation = 2008--Kim-Y-M--Ti-N--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 N N N Ti Ti Ti 0.02 1.646915978e+04 -4.968042731e+03 3.013353146e+02 0.04 1.444772835e+04 -3.958992204e+03 2.887876164e+02 0.06 1.266779311e+04 -3.127069931e+03 2.767315662e+02 0.08 1.110107145e+04 -2.442991371e+03 2.651486163e+02 0.10 9.722542868e+03 -1.882180994e+03 2.540209005e+02 0.12 8.510077243e+03 -1.424027198e+03 2.433312095e+02 0.14 7.444105046e+03 -1.051253424e+03 2.330629674e+02 0.16 6.507324808e+03 -7.493875602e+02 2.232002084e+02 0.18 5.684443668e+03 -5.063144652e+02 2.137275551e+02 0.20 4.961947287e+03 -3.118988191e+02 2.046301974e+02 0.22 4.327895842e+03 -1.576674595e+02 1.958938715e+02 0.24 3.771743157e+03 -3.654202781e+01 1.875048406e+02 0.26 3.284176383e+03 5.738585413e+01 1.794498756e+02 0.28 2.856973906e+03 1.290434833e+02 1.717162368e+02 0.30 2.482879433e+03 1.825356672e+02 1.642916561e+02 0.32 2.155490432e+03 2.212777853e+02 1.571643200e+02 0.34 1.869159302e+03 2.481073860e+02 1.503228529e+02 0.36 1.618905841e+03 2.653777729e+02 1.437563017e+02 0.38 1.400339731e+03 2.750365061e+02 1.374541198e+02 0.40 1.209591900e+03 2.786912899e+02 1.314061528e+02 0.42 1.043253766e+03 2.776653195e+02 1.256026241e+02 0.44 8.983234641e+02 2.730438199e+02 1.200341211e+02 0.46 7.721582517e+02 2.657132151e+02 1.146915821e+02 0.48 6.624324112e+02 2.563941183e+02 1.095662831e+02 0.50 5.671000055e+02 2.456691287e+02 1.046498263e+02 0.52 4.843619412e+02 2.340062477e+02 9.993412739e+01 0.54 4.126368460e+02 2.217785905e+02 9.541140442e+01 0.56 3.505353249e+02 2.092809591e+02 9.107416689e+01 0.58 2.968372065e+02 1.967437504e+02 8.691520489e+01 0.60 2.504714399e+02 1.843446019e+02 8.292757896e+01 0.62 2.104983342e+02 1.722181188e+02 7.910461015e+01 0.64 1.760938740e+02 1.604639755e+02 7.543987046e+01 0.66 1.465358711e+02 1.491536439e+02 7.192717369e+01 0.68 1.211917403e+02 1.383359630e+02 6.856056654e+01 0.70 9.950771196e+01 1.280417366e+02 6.533432007e+01 0.72 8.099931563e+01 1.182875158e+02 6.224292147e+01 0.74 6.524298656e+01 1.090786994e+02 5.928106611e+01 0.76 5.186866568e+01 1.004120690e+02 5.644364987e+01 0.78 4.055327698e+01 9.227785046e+01 5.372576180e+01 0.80 3.101498032e+01 8.466138611e+01 5.112267694e+01 0.82 2.300810923e+01 7.754448300e+01 4.862984955e+01 0.84 1.631871344e+01 7.090649457e+01 4.624290640e+01 0.86 1.076063555e+01 6.472518265e+01 4.395764051e+01 0.88 6.172058974e+00 5.897739913e+01 4.177000490e+01 0.90 2.412471802e+00 5.363961981e+01 3.967610676e+01 0.92 -6.400024500e-01 4.868835766e+01 3.767220169e+01 0.94 -3.090950517e+00 4.410047782e+01 3.575468825e+01 0.96 -5.031729828e+00 3.985343306e+01 3.392010261e+01 0.98 -6.541277540e+00 3.592543498e+01 3.216511349e+01 1.00 -7.687698084e+00 3.229557376e+01 3.048651720e+01 1.02 -8.529655625e+00 2.894389678e+01 2.888123295e+01 1.04 -9.117594769e+00 2.585145491e+01 2.734629823e+01 1.06 -9.494810106e+00 2.300032327e+01 2.587886444e+01 1.08 -9.698382769e+00 2.037360246e+01 2.447619262e+01 1.10 -9.760000027e+00 1.795540474e+01 2.313564940e+01 1.12 -9.706672079e+00 1.573082912e+01 2.185470302e+01 1.14 -9.561358505e+00 1.368592829e+01 2.063091956e+01 1.16 -9.343515376e+00 1.180766993e+01 1.946195927e+01 1.18 -9.069572708e+00 1.008389424e+01 1.834557308e+01 1.20 -8.753350807e+00 8.503269410e+00 1.727959913e+01 1.22 -8.406423004e+00 7.055245993e+00 1.626195959e+01 1.24 -8.038431419e+00 5.730011284e+00 1.529065744e+01 1.26 -7.657361558e+00 4.518444326e+00 1.436377349e+01 1.28 -7.269780887e+00 3.412072061e+00 1.347946338e+01 1.30 -6.881045867e+00 2.403027029e+00 1.263595485e+01 1.32 -6.495481424e+00 1.484006846e+00 1.183154497e+01 1.34 -6.116536332e+00 6.482356292e-01 1.106459755e+01 1.36 -5.746917553e+00 -1.105725131e-01 1.033354059e+01 1.38 -5.388706232e+00 -7.982479215e-01 9.636863915e+00 1.40 -5.043457689e+00 -1.420197732e+00 8.973116771e+00 1.42 -4.712287468e+00 -1.981436182e+00 8.340905623e+00 1.44 -4.395945265e+00 -2.486612921e+00 7.738891966e+00 1.46 -4.094878305e+00 -2.940039414e+00 7.165790247e+00 1.48 -3.809285564e+00 -3.345713517e+00 6.620365852e+00 1.50 -3.539164039e+00 -3.707342319e+00 6.101433169e+00 1.52 -3.284348138e+00 -4.028363350e+00 5.607853728e+00 1.54 -3.044543104e+00 -4.311964249e+00 5.138534406e+00 1.56 -2.819353295e+00 -4.561100998e+00 4.692425695e+00 1.58 -2.608306011e+00 -4.778514804e+00 4.268520044e+00 1.60 -2.410871498e+00 -4.966747739e+00 3.865850253e+00 1.62 -2.226479650e+00 -5.128157209e+00 3.483487932e+00 1.64 -2.054533884e+00 -5.264929348e+00 3.120542018e+00 1.66 -1.894422594e+00 -5.379091407e+00 2.776157344e+00 1.68 -1.745528524e+00 -5.472523222e+00 2.449513263e+00 1.70 -1.607236385e+00 -5.546967827e+00 2.139822326e+00 1.72 -1.478938959e+00 -5.604041270e+00 1.846329004e+00 1.74 -1.360041927e+00 -5.645241705e+00 1.568308465e+00 1.76 -1.249967629e+00 -5.671957807e+00 1.305065393e+00 1.78 -1.148157909e+00 -5.685476564e+00 1.055932849e+00 1.80 -1.054076201e+00 -5.686990501e+00 8.202711822e-01 1.82 -9.672089808e-01 -5.677604366e+00 5.974669756e-01 1.84 -8.870666934e-01 -5.658341334e+00 3.869320353e-01 1.86 -8.131842460e-01 -5.630148757e+00 1.881024172e-01 1.88 -7.451211466e-01 -5.593903497e+00 4.374911721e-04 1.90 -6.824613562e-01 -5.550416881e+00 -1.765809597e-01 1.92 -6.248129126e-01 -5.500439290e+00 -3.434496045e-01 1.94 -5.718073724e-01 -5.444664431e+00 -5.006443975e-01 1.96 -5.230991150e-01 -5.383733301e+00 -6.486213782e-01 1.98 -4.783645405e-01 -5.318237870e+00 -7.878174409e-01 2.00 -4.373011919e-01 -5.248724506e+00 -9.186510745e-01 2.02 -3.996268257e-01 -5.175697161e+00 -1.041523073e+00 2.04 -3.650784498e-01 -5.099620335e+00 -1.156817221e+00 2.06 -3.334113465e-01 -5.020921830e+00 -1.264900944e+00 2.08 -3.043980925e-01 -4.939995320e+00 -1.366125946e+00 2.10 -2.778275876e-01 -4.857202738e+00 -1.460828812e+00 2.12 -2.535041012e-01 -4.772876502e+00 -1.549331588e+00 2.14 -2.312463413e-01 -4.687321590e+00 -1.631942342e+00 2.16 -2.108865533e-01 -4.600817468e+00 -1.708955700e+00 2.18 -1.922696520e-01 -4.513619895e+00 -1.780653359e+00 2.20 -1.752523882e-01 -4.425962595e+00 -1.847304581e+00 2.22 -1.597025534e-01 -4.338058826e+00 -1.909166669e+00 2.24 -1.454982230e-01 -4.250102837e+00 -1.966485421e+00 2.26 -1.325270384e-01 -4.162271226e+00 -2.019495564e+00 2.28 -1.206855281e-01 -4.074724212e+00 -2.068421174e+00 2.30 -1.098784673e-01 -3.987606815e+00 -2.113476080e+00 2.32 -1.000182755e-01 -3.901049961e+00 -2.154864243e+00 2.34 -9.102445053e-02 -3.815171510e+00 -2.192780132e+00 2.36 -8.282303868e-02 -3.730077216e+00 -2.227409070e+00 2.38 -7.534613840e-02 -3.645861624e+00 -2.258927583e+00 2.40 -6.853143740e-02 -3.562608904e+00 -2.287503717e+00 2.42 -6.232178071e-02 -3.480393629e+00 -2.313297357e+00 2.44 -5.666476863e-02 -3.399281504e+00 -2.336460526e+00 2.46 -5.151238278e-02 -3.319330039e+00 -2.357137669e+00 2.48 -4.682063891e-02 -3.240589188e+00 -2.375465936e+00 2.50 -4.254926467e-02 -3.163101929e+00 -2.391575446e+00 2.52 -3.866140118e-02 -3.086904820e+00 -2.405589545e+00 2.54 -3.512332662e-02 -3.012028508e+00 -2.417625051e+00 2.56 -3.190420064e-02 -2.938498204e+00 -2.427792497e+00 2.58 -2.897582819e-02 -2.866334129e+00 -2.436196358e+00 2.60 -2.631244145e-02 -2.795551929e+00 -2.442935280e+00 2.62 -2.389049867e-02 -2.726163056e+00 -2.448102292e+00 2.64 -2.168849868e-02 -2.658175130e+00 -2.451785024e+00 2.66 -1.968681009e-02 -2.591592270e+00 -2.454065908e+00 2.68 -1.786751402e-02 -2.526415407e+00 -2.455022383e+00 2.70 -1.621425938e-02 -2.462642568e+00 -2.454727094e+00 2.72 -1.471212983e-02 -2.400269148e+00 -2.453248087e+00 2.74 -1.334752161e-02 -2.339288157e+00 -2.450648999e+00 2.76 -1.210803118e-02 -2.279690453e+00 -2.446989253e+00 2.78 -1.098235223e-02 -2.221464952e+00 -2.442324247e+00 2.80 -9.960181118e-03 -2.164598833e+00 -2.436705541e+00 2.82 -9.032130159e-03 -2.109077717e+00 -2.430181046e+00 2.84 -8.189648184e-03 -2.054885842e+00 -2.422795216e+00 2.86 -7.424947723e-03 -2.002006217e+00 -2.414589234e+00 2.88 -6.730938332e-03 -1.950420773e+00 -2.405601202e+00 2.90 -6.101165564e-03 -1.900110493e+00 -2.395866335e+00 2.92 -5.529755117e-03 -1.851055541e+00 -2.385417152e+00 2.94 -5.011361750e-03 -1.803235375e+00 -2.374283666e+00 2.96 -4.541122574e-03 -1.756628854e+00 -2.362493585e+00 2.98 -4.114614350e-03 -1.711214335e+00 -2.350072497e+00 3.00 -3.727814478e-03 -1.666969764e+00 -2.337044075e+00 3.02 -3.377065358e-03 -1.623872757e+00 -2.323430263e+00 3.04 -3.059041848e-03 -1.581900677e+00 -2.309251475e+00 3.06 -2.770721551e-03 -1.541030702e+00 -2.294526785e+00 3.08 -2.509357706e-03 -1.501239891e+00 -2.279274113e+00 3.10 -2.272454449e-03 -1.462505239e+00 -2.263510415e+00 3.12 -2.057744249e-03 -1.424803732e+00 -2.247251860e+00 3.14 -1.863167335e-03 -1.388112393e+00 -2.230514008e+00 3.16 -1.686852935e-03 -1.352408329e+00 -2.213311970e+00 3.18 -1.527102184e-03 -1.317668766e+00 -2.195660574e+00 3.20 -1.382372544e-03 -1.283871088e+00 -2.177574511e+00 3.22 -1.251263612e-03 -1.250992867e+00 -2.159068470e+00 3.24 -1.132504197e-03 -1.219011894e+00 -2.140157265e+00 3.26 -1.024940550e-03 -1.187906203e+00 -2.120855947e+00 3.28 -9.275256477e-04 -1.157654093e+00 -2.101179902e+00 3.30 -8.393094404e-04 -1.128234150e+00 -2.081144927e+00 3.32 -7.594299776e-04 -1.099625266e+00 -2.060767303e+00 3.34 -6.871053321e-04 -1.071806650e+00 -2.040063840e+00 3.36 -6.216262549e-04 -1.044757848e+00 -2.019051912e+00 3.38 -5.623494939e-04 -1.018458747e+00 -1.997749469e+00 3.40 -5.086917189e-04 -9.928895910e-01 -1.976175043e+00 3.42 -4.601239981e-04 -9.680309866e-01 -1.954347725e+00 3.44 -4.161667776e-04 -9.438639099e-01 -1.932287142e+00 3.46 -3.763853173e-04 -9.203697118e-01 -1.910013405e+00 3.48 -3.403855447e-04 -8.975301227e-01 -1.887547058e+00 3.50 -3.078102870e-04 -8.753272546e-01 -1.864909005e+00 3.52 -2.783358482e-04 -8.537436036e-01 -1.842120435e+00 3.54 -2.516689000e-04 -8.327620507e-01 -1.819202736e+00 3.56 -2.275436588e-04 -8.123658618e-01 -1.796177404e+00 3.58 -2.057193215e-04 -7.925386869e-01 -1.773065947e+00 3.60 -1.859777378e-04 -7.732645590e-01 -1.749889787e+00 3.62 -1.681212974e-04 -7.545278919e-01 -1.726670162e+00 3.64 -1.519710117e-04 -7.363134773e-01 -1.703428033e+00 3.66 -1.373647733e-04 -7.186064823e-01 -1.680183985e+00 3.68 -1.241557762e-04 -7.013924451e-01 -1.656958138e+00 3.70 -1.122110832e-04 -6.846572713e-01 -1.633770066e+00 3.72 -1.014103251e-04 -6.683872298e-01 -1.610638718e+00 3.74 -9.164452165e-05 -6.525689477e-01 -1.587582349e+00 3.76 -8.281501175e-05 -6.371894058e-01 -1.564618454e+00 3.78 -7.483248337e-05 -6.222359329e-01 -1.541763721e+00 3.80 -6.761609382e-05 -6.076962011e-01 -1.519033985e+00 3.82 -6.109267214e-05 -5.935582198e-01 -1.496444190e+00 3.84 -5.519599592e-05 -5.798103302e-01 -1.474008367e+00 3.86 -4.986613594e-05 -5.664411997e-01 -1.451739615e+00 3.88 -4.504886195e-05 -5.534398160e-01 -1.429650091e+00 3.90 -4.069510426e-05 -5.407954813e-01 -1.407751013e+00 3.92 -3.676046571e-05 -5.284978061e-01 -1.386052663e+00 3.94 -3.320477946e-05 -5.165367039e-01 -1.364564403e+00 3.96 -2.999170841e-05 -5.049023851e-01 -1.343294692e+00 3.98 -2.708838217e-05 -4.935853506e-01 -1.322251113e+00 4.00 -2.446506829e-05 -4.825763869e-01 -1.301440403e+00 4.02 -2.209487440e-05 -4.718665599e-01 -1.280868486e+00 4.04 -1.995347845e-05 -4.614472088e-01 -1.260540509e+00 4.06 -1.801888443e-05 -4.513099415e-01 -1.240460882e+00 4.08 -1.627120112e-05 -4.414466280e-01 -1.220633321e+00 4.10 -1.469244176e-05 -4.318493955e-01 -1.201060886e+00 4.12 -1.326634267e-05 -4.225106230e-01 -1.181746029e+00 4.14 -1.197819907e-05 -4.134229359e-01 -1.162690634e+00 4.16 -1.081471637e-05 -4.045792006e-01 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