# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--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 Co Co Co Ti Ti Ti 0.02 4.395216799e+02 3.472446624e+02 3.013353132e+02 0.04 4.168436784e+02 3.314566436e+02 2.887876150e+02 0.06 3.952557510e+02 3.163324274e+02 2.767315649e+02 0.08 3.747081272e+02 3.018456655e+02 2.651486150e+02 0.10 3.551532128e+02 2.879710087e+02 2.540208993e+02 0.12 3.365454980e+02 2.746840702e+02 2.433312084e+02 0.14 3.188414699e+02 2.619613898e+02 2.330629663e+02 0.16 3.019995285e+02 2.497804007e+02 2.232002073e+02 0.18 2.859799056e+02 2.381193958e+02 2.137275541e+02 0.20 2.707445875e+02 2.269574969e+02 2.046301964e+02 0.22 2.562572406e+02 2.162746235e+02 1.958938706e+02 0.24 2.424831403e+02 2.060514640e+02 1.875048397e+02 0.26 2.293891023e+02 1.962694469e+02 1.794498748e+02 0.28 2.169434171e+02 1.869107140e+02 1.717162360e+02 0.30 2.051157871e+02 1.779580937e+02 1.642916554e+02 0.32 1.938772663e+02 1.693950756e+02 1.571643193e+02 0.34 1.832002023e+02 1.612057867e+02 1.503228523e+02 0.36 1.730581810e+02 1.533749669e+02 1.437563011e+02 0.38 1.634259733e+02 1.458879471e+02 1.374541192e+02 0.40 1.542794840e+02 1.387306266e+02 1.314061523e+02 0.42 1.455957031e+02 1.318894528e+02 1.256026236e+02 0.44 1.373526587e+02 1.253514000e+02 1.200341206e+02 0.46 1.295293724e+02 1.191039505e+02 1.146915816e+02 0.48 1.221058157e+02 1.131350752e+02 1.095662827e+02 0.50 1.150628693e+02 1.074332156e+02 1.046498259e+02 0.52 1.083822833e+02 1.019872663e+02 9.993412695e+01 0.54 1.020466393e+02 9.678655798e+01 9.541140401e+01 0.56 9.603931393e+01 9.182084090e+01 9.107416649e+01 0.58 9.034444437e+01 8.708026950e+01 8.691520451e+01 0.60 8.494689482e+01 8.255538703e+01 8.292757860e+01 0.62 7.983222462e+01 7.823711100e+01 7.910460980e+01 0.64 7.498665764e+01 7.411671906e+01 7.543987013e+01 0.66 7.039705298e+01 7.018583546e+01 7.192717338e+01 0.68 6.605087695e+01 6.643641793e+01 6.856056624e+01 0.70 6.193617616e+01 6.286074510e+01 6.533431979e+01 0.72 5.804155182e+01 5.945140433e+01 6.224292121e+01 0.74 5.435613508e+01 5.620128002e+01 5.928106586e+01 0.76 5.086956343e+01 5.310354227e+01 5.644364963e+01 0.78 4.757195817e+01 5.015163606e+01 5.372576157e+01 0.80 4.445390272e+01 4.733927075e+01 5.112267672e+01 0.82 4.150642200e+01 4.466040999e+01 4.862984934e+01 0.84 3.872096257e+01 4.210926196e+01 4.624290621e+01 0.86 3.608937367e+01 3.968027002e+01 4.395764032e+01 0.88 3.360388915e+01 3.736810368e+01 4.177000472e+01 0.90 3.125711005e+01 3.516764989e+01 3.967610659e+01 0.92 2.904198801e+01 3.307400466e+01 3.767220154e+01 0.94 2.695180938e+01 3.108246497e+01 3.575468810e+01 0.96 2.498018004e+01 2.918852101e+01 3.392010247e+01 0.98 2.312101085e+01 2.738784868e+01 3.216511335e+01 1.00 2.136850375e+01 2.567630238e+01 3.048651707e+01 1.02 1.971713846e+01 2.404990805e+01 2.888123283e+01 1.04 1.816165976e+01 2.250485647e+01 2.734629812e+01 1.06 1.669706536e+01 2.103749683e+01 2.587886433e+01 1.08 1.531859425e+01 1.964433049e+01 2.447619252e+01 1.10 1.402171560e+01 1.832200506e+01 2.313564930e+01 1.12 1.280211815e+01 1.706730859e+01 2.185470292e+01 1.14 1.165570005e+01 1.587716403e+01 2.063091947e+01 1.16 1.057855920e+01 1.474862394e+01 1.946195919e+01 1.18 9.566983932e+00 1.367886531e+01 1.834557300e+01 1.20 8.617444214e+00 1.266518461e+01 1.727959905e+01 1.22 7.726583172e+00 1.170499308e+01 1.626195952e+01 1.24 6.891209035e+00 1.079581210e+01 1.529065738e+01 1.26 6.108287433e+00 9.935268780e+00 1.436377342e+01 1.28 5.374934053e+00 9.121091753e+00 1.347946332e+01 1.30 4.688407618e+00 8.351107053e+00 1.263595479e+01 1.32 4.046103208e+00 7.623234197e+00 1.183154492e+01 1.34 3.445545881e+00 6.935482396e+00 1.106459750e+01 1.36 2.884384603e+00 6.285946918e+00 1.033354054e+01 1.38 2.360386456e+00 5.672805580e+00 9.636863870e+00 1.40 1.871431125e+00 5.094315371e+00 8.973116729e+00 1.42 1.415505660e+00 4.548809207e+00 8.340905583e+00 1.44 9.906994854e-01 4.034692808e+00 7.738891929e+00 1.46 5.951996684e-01 3.550441687e+00 7.165790212e+00 1.48 2.272864133e-01 3.094598255e+00 6.620365819e+00 1.50 -1.146712040e-01 2.665769028e+00 6.101433138e+00 1.52 -4.322192803e-01 2.262621947e+00 5.607853699e+00 1.54 -7.268229124e-01 1.883883787e+00 5.138534378e+00 1.56 -9.998698185e-01 1.528337663e+00 4.692425669e+00 1.58 -1.252673759e+00 1.194820628e+00 4.268520019e+00 1.60 -1.486477762e+00 8.822213510e-01 3.865850230e+00 1.62 -1.702457165e+00 5.894778805e-01 3.483487910e+00 1.64 -1.901722469e+00 3.155754794e-01 3.120541998e+00 1.66 -2.085322038e+00 5.954453294e-02 2.776157325e+00 1.68 -2.254244621e+00 -1.795414791e-01 2.449513245e+00 1.70 -2.409421736e+00 -4.025679493e-01 2.139822309e+00 1.72 -2.551729897e+00 -6.103810544e-01 1.846328988e+00 1.74 -2.681992723e+00 -8.037896184e-01 1.568308450e+00 1.76 -2.800982924e+00 -9.835669364e-01 1.305065379e+00 1.78 -2.909424191e+00 -1.150452563e+00 1.055932836e+00 1.80 -3.007992984e+00 -1.305154074e+00 8.202711703e-01 1.82 -3.097320268e+00 -1.448348816e+00 5.974669643e-01 1.84 -3.177993175e+00 -1.580685643e+00 3.869320247e-01 1.86 -3.250556649e+00 -1.702786671e+00 1.881024075e-01 1.88 -3.315515062e+00 -1.815249047e+00 4.374822526e-04 1.90 -3.373333834e+00 -1.918646762e+00 -1.765809680e-01 1.92 -3.424441070e+00 -2.013532519e+00 -3.434496125e-01 1.94 -3.469229239e+00 -2.100439687e+00 -5.006444049e-01 1.96 -3.508056896e+00 -2.179884360e+00 -6.486213850e-01 1.98 -3.541250488e+00 -2.252367567e+00 -7.878174471e-01 2.00 -3.569106235e+00 -2.318377644e+00 -9.186510804e-01 2.02 -3.591892140e+00 -2.378392828e+00 -1.041523079e+00 2.04 -3.609850124e+00 -2.432884117e+00 -1.156817226e+00 2.06 -3.623198336e+00 -2.482318418e+00 -1.264900949e+00 2.08 -3.632133665e+00 -2.527162048e+00 -1.366125951e+00 2.10 -3.636834470e+00 -2.567884594e+00 -1.460828816e+00 2.12 -3.637463570e+00 -2.604963155e+00 -1.549331592e+00 2.14 -3.634171473e+00 -2.638886880e+00 -1.631942346e+00 2.16 -3.627099829e+00 -2.670161698e+00 -1.708955703e+00 2.18 -3.616385035e+00 -2.699314908e+00 -1.780653362e+00 2.20 -3.602161869e+00 -2.726899094e+00 -1.847304584e+00 2.22 -3.584566997e+00 -2.753494425e+00 -1.909166672e+00 2.24 -3.563742164e+00 -2.779707808e+00 -1.966485423e+00 2.26 -3.539836844e+00 -2.806166524e+00 -2.019495565e+00 2.28 -3.513010150e+00 -2.833502906e+00 -2.068421176e+00 2.30 -3.483431849e+00 -2.862325308e+00 -2.113476082e+00 2.32 -3.451282389e+00 -2.893169630e+00 -2.154864245e+00 2.34 -3.416751919e+00 -2.926425640e+00 -2.192780133e+00 2.36 -3.380038403e+00 -2.962235196e+00 -2.227409071e+00 2.38 -3.341344992e+00 -3.000367502e+00 -2.258927584e+00 2.40 -3.300876893e+00 -3.040092030e+00 -2.287503718e+00 2.42 -3.258838000e+00 -3.080091856e+00 -2.313297358e+00 2.44 -3.215427577e+00 -3.118479323e+00 -2.336460526e+00 2.46 -3.170837224e+00 -3.152971925e+00 -2.357137669e+00 2.48 -3.125248329e+00 -3.181237059e+00 -2.375465936e+00 2.50 -3.078830142e+00 -3.201325112e+00 -2.391575447e+00 2.52 -3.031738519e+00 -3.212035717e+00 -2.405589545e+00 2.54 -2.984115342e+00 -3.213074082e+00 -2.417625051e+00 2.56 -2.936088536e+00 -3.204960939e+00 -2.427792497e+00 2.58 -2.887772591e+00 -3.188778360e+00 -2.436196358e+00 2.60 -2.839269455e+00 -3.165877725e+00 -2.442935280e+00 2.62 -2.790669669e+00 -3.137641171e+00 -2.448102292e+00 2.64 -2.742053617e+00 -3.105328954e+00 -2.451785024e+00 2.66 -2.693492779e+00 -3.070005043e+00 -2.454065908e+00 2.68 -2.645050923e+00 -3.032518511e+00 -2.455022383e+00 2.70 -2.596785168e+00 -2.993518277e+00 -2.454727094e+00 2.72 -2.548746897e+00 -2.953483946e+00 -2.453248087e+00 2.74 -2.500982514e+00 -2.912761298e+00 -2.450648999e+00 2.76 -2.453534062e+00 -2.871595785e+00 -2.446989253e+00 2.78 -2.406439709e+00 -2.830160860e+00 -2.442324247e+00 2.80 -2.359734137e+00 -2.788580174e+00 -2.436705541e+00 2.82 -2.313448849e+00 -2.746943983e+00 -2.430181046e+00 2.84 -2.267612429e+00 -2.705320659e+00 -2.422795216e+00 2.86 -2.222250748e+00 -2.663764397e+00 -2.414589234e+00 2.88 -2.177387151e+00 -2.622320170e+00 -2.405601202e+00 2.90 -2.133042623e+00 -2.581026773e+00 -2.395866335e+00 2.92 -2.089235937e+00 -2.539918639e+00 -2.385417152e+00 2.94 -2.045983795e+00 -2.499026890e+00 -2.374283666e+00 2.96 -2.003300959e+00 -2.458379943e+00 -2.362493585e+00 2.98 -1.961200376e+00 -2.418003868e+00 -2.350072497e+00 3.00 -1.919693289e+00 -2.377922613e+00 -2.337044075e+00 3.02 -1.878789351e+00 -2.338158165e+00 -2.323430263e+00 3.04 -1.838496730e+00 -2.298730674e+00 -2.309251475e+00 3.06 -1.798822205e+00 -2.259658563e+00 -2.294526785e+00 3.08 -1.759771257e+00 -2.220958626e+00 -2.279274113e+00 3.10 -1.721348162e+00 -2.182646121e+00 -2.263510415e+00 3.12 -1.683556071e+00 -2.144734857e+00 -2.247251861e+00 3.14 -1.646397086e+00 -2.107237277e+00 -2.230514008e+00 3.16 -1.609872340e+00 -2.070164537e+00 -2.213311970e+00 3.18 -1.573982061e+00 -2.033526579e+00 -2.195660574e+00 3.20 -1.538725643e+00 -1.997332204e+00 -2.177574511e+00 3.22 -1.504101701e+00 -1.961589140e+00 -2.159068470e+00 3.24 -1.470108140e+00 -1.926304102e+00 -2.140157265e+00 3.26 -1.436742199e+00 -1.891482858e+00 -2.120855948e+00 3.28 -1.404000513e+00 -1.857130284e+00 -2.101179902e+00 3.30 -1.371879155e+00 -1.823250419e+00 -2.081144927e+00 3.32 -1.340373687e+00 -1.789846515e+00 -2.060767303e+00 3.34 -1.309479199e+00 -1.756921093e+00 -2.040063841e+00 3.36 -1.279190354e+00 -1.724475981e+00 -2.019051912e+00 3.38 -1.249501424e+00 -1.692512366e+00 -1.997749469e+00 3.40 -1.220406328e+00 -1.661030828e+00 -1.976175043e+00 3.42 -1.191898664e+00 -1.630031390e+00 -1.954347725e+00 3.44 -1.163971742e+00 -1.599513548e+00 -1.932287142e+00 3.46 -1.136618613e+00 -1.569476307e+00 -1.910013406e+00 3.48 -1.109832099e+00 -1.539918220e+00 -1.887547058e+00 3.50 -1.083604818e+00 -1.510837417e+00 -1.864909005e+00 3.52 -1.057929209e+00 -1.482231634e+00 -1.842120435e+00 3.54 -1.032797553e+00 -1.454098245e+00 -1.819202737e+00 3.56 -1.008201998e+00 -1.426434287e+00 -1.796177405e+00 3.58 -9.841345781e-01 -1.399236488e+00 -1.773065947e+00 3.60 -9.605872299e-01 -1.372501290e+00 -1.749889787e+00 3.62 -9.375518131e-01 -1.346224870e+00 -1.726670163e+00 3.64 -9.150201255e-01 -1.320403168e+00 -1.703428034e+00 3.66 -8.929839186e-01 -1.295031902e+00 -1.680183985e+00 3.68 -8.714349114e-01 -1.270106590e+00 -1.656958138e+00 3.70 -8.503648039e-01 -1.245622568e+00 -1.633770066e+00 3.72 -8.297652893e-01 -1.221575009e+00 -1.610638719e+00 3.74 -8.096280654e-01 -1.197958936e+00 -1.587582349e+00 3.76 -7.899448446e-01 -1.174769243e+00 -1.564618454e+00 3.78 -7.707073646e-01 -1.152000705e+00 -1.541763722e+00 3.80 -7.519073962e-01 -1.129647992e+00 -1.519033985e+00 3.82 -7.335367525e-01 -1.107705687e+00 -1.496444190e+00 3.84 -7.155872959e-01 -1.086168293e+00 -1.474008367e+00 3.86 -6.980509454e-01 -1.065030245e+00 -1.451739615e+00 3.88 -6.809196827e-01 -1.044285926e+00 -1.429650091e+00 3.90 -6.641855582e-01 -1.023929671e+00 -1.407751014e+00 3.92 -6.478406964e-01 -1.003955779e+00 -1.386052664e+00 3.94 -6.318773004e-01 -9.843585244e-01 -1.364564403e+00 3.96 -6.162876564e-01 -9.651321611e-01 -1.343294692e+00 3.98 -6.010641377e-01 -9.462709333e-01 -1.322251113e+00 4.00 -5.861992082e-01 -9.277690815e-01 -1.301440403e+00 4.02 -5.716854255e-01 -9.096208500e-01 -1.280868486e+00 4.04 -5.575154435e-01 -8.918204929e-01 -1.260540509e+00 4.06 -5.436820151e-01 -8.743622803e-01 -1.240460883e+00 4.08 -5.301779944e-01 -8.572405033e-01 -1.220633321e+00 4.10 -5.169963383e-01 -8.404494795e-01 -1.201060886e+00 4.12 -5.041301080e-01 -8.239835575e-01 -1.181746029e+00 4.14 -4.915724707e-01 -8.078371214e-01 -1.162690635e+00 4.16 -4.793167004e-01 -7.920045944e-01 -1.143896062e+00 4.18 -4.673561790e-01 -7.764804429e-01 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