# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2016--Zhang-P-Trinkle-D-R--Ti-O # implementation = 2016--Zhang-P--Ti-O--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 O O O Ti Ti Ti 0.02 3.899412914e+01 1.363880247e+01 3.899412914e+01 0.04 3.858992123e+01 1.351176792e+01 3.858992123e+01 0.06 3.818571332e+01 1.338473297e+01 3.818571332e+01 0.08 3.778150541e+01 1.325769762e+01 3.778150541e+01 0.10 3.737729750e+01 1.313066186e+01 3.737729750e+01 0.12 3.697308959e+01 1.300362571e+01 3.697308959e+01 0.14 3.656888169e+01 1.287658915e+01 3.656888169e+01 0.16 3.616467378e+01 1.274955219e+01 3.616467378e+01 0.18 3.576046587e+01 1.262251481e+01 3.576046587e+01 0.20 3.535625796e+01 1.249547703e+01 3.535625796e+01 0.22 3.495205005e+01 1.236843883e+01 3.495205005e+01 0.24 3.454784214e+01 1.224140022e+01 3.454784214e+01 0.26 3.414363424e+01 1.211436120e+01 3.414363424e+01 0.28 3.373942633e+01 1.198732175e+01 3.373942633e+01 0.30 3.333521842e+01 1.186028189e+01 3.333521842e+01 0.32 3.293101051e+01 1.173324161e+01 3.293101051e+01 0.34 3.252680260e+01 1.160620091e+01 3.252680260e+01 0.36 3.212259469e+01 1.147915978e+01 3.212259469e+01 0.38 3.171838679e+01 1.135211822e+01 3.171838679e+01 0.40 3.131417888e+01 1.122507624e+01 3.131417888e+01 0.42 3.090997097e+01 1.109803383e+01 3.090997097e+01 0.44 3.050576306e+01 1.097099098e+01 3.050576306e+01 0.46 3.010155515e+01 1.084394771e+01 3.010155515e+01 0.48 2.969734725e+01 1.071690400e+01 2.969734725e+01 0.50 2.929313934e+01 1.058985985e+01 2.929313934e+01 0.52 2.888893143e+01 1.046281526e+01 2.888893143e+01 0.54 2.848472352e+01 1.033577024e+01 2.848472352e+01 0.56 2.808051561e+01 1.020872477e+01 2.808051561e+01 0.58 2.767630770e+01 1.008167886e+01 2.767630770e+01 0.60 2.727209980e+01 9.954632501e+00 2.727209980e+01 0.62 2.686789189e+01 9.827585698e+00 2.686789189e+01 0.64 2.646368398e+01 9.700538445e+00 2.646368398e+01 0.66 2.605947607e+01 9.573490741e+00 2.605947607e+01 0.68 2.565526816e+01 9.446442586e+00 2.565526816e+01 0.70 2.525106025e+01 9.319393976e+00 2.525106025e+01 0.72 2.484685235e+01 9.192344910e+00 2.484685235e+01 0.74 2.444264444e+01 9.065295386e+00 2.444264444e+01 0.76 2.403843653e+01 8.938245404e+00 2.403843653e+01 0.78 2.363422862e+01 8.811194959e+00 2.363422862e+01 0.80 2.323002071e+01 8.684144052e+00 2.323002071e+01 0.82 2.282581281e+01 8.557092680e+00 2.282581281e+01 0.84 2.242160490e+01 8.430040842e+00 2.242160490e+01 0.86 2.201739699e+01 8.302988536e+00 2.201739699e+01 0.88 2.161318908e+01 8.175935759e+00 2.161318908e+01 0.90 2.120898117e+01 8.048882511e+00 2.120898117e+01 0.92 2.080477326e+01 7.921828789e+00 2.080477326e+01 0.94 2.040056536e+01 7.794774592e+00 2.040056536e+01 0.96 1.999635745e+01 7.667719918e+00 1.999635745e+01 0.98 1.959214954e+01 7.540664765e+00 1.959214954e+01 1.00 1.918794163e+01 7.413609131e+00 1.918794163e+01 1.02 1.878373372e+01 7.286553015e+00 1.878373372e+01 1.04 1.837952581e+01 7.159496415e+00 1.837952581e+01 1.06 1.797531791e+01 7.032439330e+00 1.797531791e+01 1.08 1.757111000e+01 6.905381756e+00 1.757111000e+01 1.10 1.716690209e+01 6.778323693e+00 1.716690209e+01 1.12 1.676269418e+01 6.651265139e+00 1.676269418e+01 1.14 1.635848627e+01 6.524206093e+00 1.635848627e+01 1.16 1.595427837e+01 6.397146551e+00 1.595427837e+01 1.18 1.555007046e+01 6.270086513e+00 1.555007046e+01 1.20 1.514586255e+01 6.143025977e+00 1.514586255e+01 1.22 1.474165464e+01 6.015964941e+00 1.474165464e+01 1.24 1.433744673e+01 5.888903404e+00 1.433744673e+01 1.26 1.393323882e+01 5.761841363e+00 1.393323882e+01 1.28 1.352903092e+01 5.634778816e+00 1.352903092e+01 1.30 1.312482301e+01 5.507715763e+00 1.312482301e+01 1.32 1.272061510e+01 5.380652201e+00 1.272061510e+01 1.34 1.231640719e+01 5.253588128e+00 1.231640719e+01 1.36 1.191219928e+01 5.126523543e+00 1.191219928e+01 1.38 1.150799137e+01 4.999458445e+00 1.150799137e+01 1.40 1.110378347e+01 4.872392830e+00 1.110378347e+01 1.42 1.069957556e+01 4.745326698e+00 1.069957556e+01 1.44 1.029536765e+01 4.618260046e+00 1.029536765e+01 1.46 9.891159741e+00 4.491192874e+00 9.891159741e+00 1.48 9.486951833e+00 4.364125178e+00 9.486951833e+00 1.50 9.082743925e+00 4.237056959e+00 9.082743925e+00 1.52 8.678536017e+00 4.109988212e+00 8.678536017e+00 1.54 8.274328108e+00 3.982918938e+00 8.274328108e+00 1.56 7.870120200e+00 3.855849134e+00 7.870120200e+00 1.58 7.465912292e+00 3.728778798e+00 7.465912292e+00 1.60 7.061704384e+00 3.601707928e+00 7.061704384e+00 1.62 6.657496475e+00 3.474636524e+00 6.657496475e+00 1.64 6.253288567e+00 3.347564583e+00 6.253288567e+00 1.66 5.849080659e+00 3.220492103e+00 5.849080659e+00 1.68 5.444872751e+00 3.093419082e+00 5.444872751e+00 1.70 5.040664842e+00 2.966345520e+00 5.040664842e+00 1.72 4.636456934e+00 2.839271413e+00 4.636456934e+00 1.74 4.232249026e+00 2.712196761e+00 4.232249026e+00 1.76 3.842696570e+00 2.585121561e+00 3.842696570e+00 1.78 3.490617777e+00 2.458045812e+00 3.490617777e+00 1.80 3.174110110e+00 2.330969512e+00 3.174110110e+00 1.82 2.890909404e+00 2.203892659e+00 2.890909404e+00 1.84 2.638751496e+00 2.076815252e+00 2.638751496e+00 1.86 2.415372222e+00 1.949737288e+00 2.415372222e+00 1.88 2.218507416e+00 1.822658767e+00 2.218507416e+00 1.90 2.045892915e+00 1.695579685e+00 2.045892915e+00 1.92 1.895264555e+00 1.568516782e+00 1.895264555e+00 1.94 1.764358170e+00 1.441553752e+00 1.764358170e+00 1.96 1.650909598e+00 1.314791032e+00 1.650909598e+00 1.98 1.552654674e+00 1.188329056e+00 1.552654674e+00 2.00 1.467329233e+00 1.062268259e+00 1.467329233e+00 2.02 1.392669112e+00 9.367090782e-01 1.392669112e+00 2.04 1.326410145e+00 8.117519476e-01 1.326410145e+00 2.06 1.265324723e+00 6.875489512e-01 1.265324723e+00 2.08 1.179864046e+00 5.656696211e-01 1.179864046e+00 2.10 1.060846964e+00 4.465509912e-01 1.060846964e+00 2.12 9.135232259e-01 3.297500166e-01 9.135232259e-01 2.14 7.431425782e-01 2.147498920e-01 7.431425782e-01 2.16 5.549547691e-01 1.010728149e-01 5.549547691e-01 2.18 3.542095460e-01 -1.147349488e-02 3.542095460e-01 2.20 1.461566567e-01 -1.228375315e-01 1.461566567e-01 2.22 -6.395415115e-02 -2.327983844e-01 -6.395415115e-02 2.24 -2.708731299e-01 -3.410588073e-01 -2.708731299e-01 2.26 -4.693505320e-01 -4.473557145e-01 -4.693505320e-01 2.28 -6.541366096e-01 -5.515639423e-01 -6.541366096e-01 2.30 -8.200783180e-01 -6.537654986e-01 -8.200783180e-01 2.32 -9.650429547e-01 -7.541198369e-01 -9.650429547e-01 2.34 -1.090440484e+00 -8.527162457e-01 -1.090440484e+00 2.36 -1.197882870e+00 -9.496383050e-01 -1.197882870e+00 2.38 -1.288970166e+00 -1.044942394e+00 -1.288970166e+00 2.40 -1.365087551e+00 -1.138646188e+00 -1.365087551e+00 2.42 -1.427433817e+00 -1.230717616e+00 -1.427433817e+00 2.44 -1.477201573e+00 -1.321062019e+00 -1.477201573e+00 2.46 -1.515583428e+00 -1.409538285e+00 -1.515583428e+00 2.48 -1.543771994e+00 -1.495973250e+00 -1.543771994e+00 2.50 -1.562959879e+00 -1.580172130e+00 -1.562959879e+00 2.52 -1.574339693e+00 -1.661926297e+00 -1.574339693e+00 2.54 -1.579065912e+00 -1.741022106e+00 -1.579065912e+00 2.56 -1.577851727e+00 -1.817273937e+00 -1.577851727e+00 2.58 -1.571126587e+00 -1.890512968e+00 -1.571126587e+00 2.60 -1.559315255e+00 -1.959140061e+00 -1.559315255e+00 2.62 -1.542842495e+00 -2.019940438e+00 -1.542842495e+00 2.64 -1.522133070e+00 -2.073746948e+00 -1.522133070e+00 2.66 -1.497611743e+00 -2.121471893e+00 -1.497611743e+00 2.68 -1.469703277e+00 -2.163911291e+00 -1.469703277e+00 2.70 -1.438844029e+00 -2.201753304e+00 -1.438844029e+00 2.72 -1.405533248e+00 -2.235586334e+00 -1.405533248e+00 2.74 -1.370291409e+00 -2.265906601e+00 -1.370291409e+00 2.76 -1.333639005e+00 -2.293124984e+00 -1.333639005e+00 2.78 -1.296065312e+00 -2.317574185e+00 -1.296065312e+00 2.80 -1.257889184e+00 -2.339518503e+00 -1.257889184e+00 2.82 -1.219371602e+00 -2.359168268e+00 -1.219371602e+00 2.84 -1.180773502e+00 -2.376727698e+00 -1.180773502e+00 2.86 -1.142355817e+00 -2.392346217e+00 -1.142355817e+00 2.88 -1.104379482e+00 -2.406110168e+00 -1.104379482e+00 2.90 -1.067105432e+00 -2.418049948e+00 -1.067105432e+00 2.92 -1.030794602e+00 -2.428145060e+00 -1.030794602e+00 2.94 -9.957079251e-01 -2.436327553e+00 -9.957079251e-01 2.96 -9.621063373e-01 -2.442484261e+00 -9.621063373e-01 2.98 -9.302507726e-01 -2.446458225e+00 -9.302507726e-01 3.00 -9.004021367e-01 -2.448049633e+00 -9.004021367e-01 3.02 -8.726916095e-01 -2.447021065e+00 -8.726916095e-01 3.04 -8.468741134e-01 -2.443106147e+00 -8.468741134e-01 3.06 -8.226377733e-01 -2.436000408e+00 -8.226377733e-01 3.08 -7.996707140e-01 -2.425360850e+00 -7.996707140e-01 3.10 -7.776610607e-01 -2.410808055e+00 -7.776610607e-01 3.12 -7.562969382e-01 -2.391928840e+00 -7.562969382e-01 3.14 -7.352664716e-01 -2.368279561e+00 -7.352664716e-01 3.16 -7.142577856e-01 -2.339390177e+00 -7.142577856e-01 3.18 -6.929590055e-01 -2.306147583e+00 -6.929590055e-01 3.20 -6.710582559e-01 -2.271009440e+00 -6.710582559e-01 3.22 -6.482436621e-01 -2.234186144e+00 -6.482436621e-01 3.24 -6.242085435e-01 -2.195831102e+00 -6.242085435e-01 3.26 -5.989143832e-01 -2.156090010e+00 -5.989143832e-01 3.28 -5.727150576e-01 -2.115096566e+00 -5.727150576e-01 3.30 -5.459956175e-01 -2.072983236e+00 -5.459956175e-01 3.32 -5.191376179e-01 -2.029882062e+00 -5.191376179e-01 3.34 -4.924677593e-01 -1.985924521e+00 -4.924677593e-01 3.36 -4.662691762e-01 -1.941241395e+00 -4.662691762e-01 3.38 -4.408238026e-01 -1.895962671e+00 -4.408238026e-01 3.40 -4.164135723e-01 -1.850217472e+00 -4.164135723e-01 3.42 -3.933204189e-01 -1.804134039e+00 -3.933204189e-01 3.44 -3.718262764e-01 -1.757839764e+00 -3.718262764e-01 3.46 -3.522130786e-01 -1.711461283e+00 -3.522130786e-01 3.48 -3.347461135e-01 -1.665125258e+00 -3.347461135e-01 3.50 -3.194250671e-01 -1.618967979e+00 -3.194250671e-01 3.52 -3.060363646e-01 -1.573134106e+00 -3.060363646e-01 3.54 -2.943604123e-01 -1.527769159e+00 -2.943604123e-01 3.56 -2.841776163e-01 -1.483019223e+00 -2.841776163e-01 3.58 -2.752683827e-01 -1.439030874e+00 -2.752683827e-01 3.60 -2.674131177e-01 -1.395951093e+00 -2.674131177e-01 3.62 -2.603922274e-01 -1.353927183e+00 -2.603922274e-01 3.64 -2.539962422e-01 -1.313106695e+00 -2.539962422e-01 3.66 -2.480652787e-01 -1.273637350e+00 -2.480652787e-01 3.68 -2.424546106e-01 -1.235666983e+00 -2.424546106e-01 3.70 -2.370195155e-01 -1.199343490e+00 -2.370195155e-01 3.72 -2.316279465e-01 -1.164781482e+00 -2.316279465e-01 3.74 -2.262377314e-01 -1.131960808e+00 -2.262377314e-01 3.76 -2.208455377e-01 -1.100826989e+00 -2.208455377e-01 3.78 -2.154481870e-01 -1.071325539e+00 -2.154481870e-01 3.80 -2.100425011e-01 -1.043401963e+00 -2.100425011e-01 3.82 -2.046253017e-01 -1.017001761e+00 -2.046253017e-01 3.84 -1.991934106e-01 -9.920704234e-01 -1.991934106e-01 3.86 -1.937436493e-01 -9.685534313e-01 -1.937436493e-01 3.88 -1.882728397e-01 -9.463962580e-01 -1.882728397e-01 3.90 -1.827778035e-01 -9.255443692e-01 -1.827778035e-01 3.92 -1.772553623e-01 -9.059432255e-01 -1.772553623e-01 3.94 -1.717021733e-01 -8.875382851e-01 -1.717021733e-01 3.96 -1.661076631e-01 -8.702746890e-01 -1.661076631e-01 3.98 -1.604624729e-01 -8.540964635e-01 -1.604624729e-01 4.00 -1.547607397e-01 -8.389473955e-01 -1.547607397e-01 4.02 -1.489966008e-01 -8.247712807e-01 -1.489966008e-01 4.04 -1.431641935e-01 -8.115119235e-01 -1.431641935e-01 4.06 -1.372576548e-01 -7.991131372e-01 -1.372576548e-01 4.08 -1.312711221e-01 -7.875187445e-01 -1.312711221e-01 4.10 -1.251987326e-01 -7.766725782e-01 -1.251987326e-01 4.12 -1.190346234e-01 -7.665184809e-01 -1.190346234e-01 4.14 -1.127729318e-01 -7.570003060e-01 -1.127729318e-01 4.16 -1.064077949e-01 -7.480619179e-01 -1.064077949e-01 4.18 -9.993367654e-02 -7.396471800e-01 -9.993367654e-02 4.20 -9.337742526e-02 -7.316987022e-01 -9.337742526e-02 4.22 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