# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ti # implementation = 2018--Jeong-G-U--Pd-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 Pd Pd Pd Ti Ti Ti 0.02 7.208659229e+03 -1.274747446e+03 3.013353146e+02 0.04 6.755898971e+03 -1.158055640e+03 2.887876164e+02 0.06 6.330843010e+03 -1.050953834e+03 2.767315662e+02 0.08 5.931830628e+03 -9.527083387e+02 2.651486163e+02 0.10 5.557298933e+03 -8.626388405e+02 2.540209005e+02 0.12 5.205777187e+03 -7.801146638e+02 2.433312095e+02 0.14 4.875881459e+03 -7.045512830e+02 2.330629674e+02 0.16 4.566309580e+03 -6.354070752e+02 2.232002084e+02 0.18 4.275836390e+03 -5.721802926e+02 2.137275551e+02 0.20 4.003309258e+03 -5.144062439e+02 2.046301974e+02 0.22 3.747643854e+03 -4.616546673e+02 1.958938715e+02 0.24 3.507820169e+03 -4.135272853e+02 1.875048406e+02 0.26 3.282878761e+03 -3.696555268e+02 1.794498756e+02 0.28 3.071917217e+03 -3.296984069e+02 1.717162368e+02 0.30 2.874086819e+03 -2.933405522e+02 1.642916561e+02 0.32 2.688589402e+03 -2.602903638e+02 1.571643200e+02 0.34 2.514674393e+03 -2.302783066e+02 1.503228529e+02 0.36 2.351636018e+03 -2.030553187e+02 1.437563017e+02 0.38 2.198810678e+03 -1.783913298e+02 1.374541198e+02 0.40 2.055574465e+03 -1.560738848e+02 1.314061528e+02 0.42 1.921340836e+03 -1.359068618e+02 1.256026241e+02 0.44 1.795558404e+03 -1.177092816e+02 1.200341211e+02 0.46 1.677708876e+03 -1.013141991e+02 1.146915821e+02 0.48 1.567305096e+03 -8.656767417e+01 1.095662831e+02 0.50 1.463889208e+03 -7.332781378e+01 1.046498263e+02 0.52 1.367030925e+03 -6.146388284e+01 9.993412739e+01 0.54 1.276325897e+03 -5.085547743e+01 9.541140443e+01 0.56 1.191394177e+03 -4.139175683e+01 9.107416689e+01 0.58 1.111878773e+03 -3.297073032e+01 8.691520489e+01 0.60 1.037444287e+03 -2.549859475e+01 8.292757896e+01 0.62 9.677756331e+02 -1.888911951e+01 7.910461015e+01 0.64 9.025768263e+02 -1.306307564e+01 7.543987046e+01 0.66 8.415698500e+02 -7.947705918e+00 7.192717369e+01 0.68 7.844935828e+02 -3.476233183e+00 6.856056654e+01 0.70 7.311027918e+02 4.125957930e-01 6.533432007e+01 0.72 6.811671834e+02 3.774933404e+00 6.224292147e+01 0.74 6.344705107e+02 6.662223529e+00 5.928106611e+01 0.76 5.908097330e+02 9.121565257e+00 5.644364987e+01 0.78 5.499942246e+02 1.119605002e+01 5.372576180e+01 0.80 5.118450305e+02 1.292507399e+01 5.112267694e+01 0.82 4.761941658e+02 1.434462748e+01 4.862984954e+01 0.84 4.428839563e+02 1.548756305e+01 4.624290640e+01 0.86 4.117664184e+02 1.638384361e+01 4.395764051e+01 0.88 3.827026754e+02 1.706077229e+01 4.177000490e+01 0.90 3.555624084e+02 1.754320498e+01 3.967610676e+01 0.92 3.302233397e+02 1.785374709e+01 3.767220170e+01 0.94 3.065707471e+02 1.801293548e+01 3.575468825e+01 0.96 2.844970065e+02 1.803940668e+01 3.392010261e+01 0.98 2.639011622e+02 1.795005240e+01 3.216511349e+01 1.00 2.446885226e+02 1.776016322e+01 3.048651720e+01 1.02 2.267702799e+02 1.748356127e+01 2.888123295e+01 1.04 2.100631524e+02 1.713272284e+01 2.734629823e+01 1.06 1.944890488e+02 1.671889150e+01 2.587886444e+01 1.08 1.799747511e+02 1.625218246e+01 2.447619262e+01 1.10 1.664516185e+02 1.574167890e+01 2.313564940e+01 1.12 1.538553070e+02 1.519552071e+01 2.185470302e+01 1.14 1.421255075e+02 1.462098634e+01 2.063091956e+01 1.16 1.312056982e+02 1.402456817e+01 1.946195927e+01 1.18 1.210429130e+02 1.341204193e+01 1.834557308e+01 1.20 1.115875235e+02 1.278853060e+01 1.727959913e+01 1.22 1.027930332e+02 1.215856316e+01 1.626195959e+01 1.24 9.461588600e+01 1.152612868e+01 1.529065744e+01 1.26 8.701528421e+01 1.089472595e+01 1.436377348e+01 1.28 7.995301907e+01 1.026740917e+01 1.347946338e+01 1.30 7.339331072e+01 9.646829790e+00 1.263595485e+01 1.32 6.730265819e+01 9.035274986e+00 1.183154497e+01 1.34 6.164969832e+01 8.434702887e+00 1.106459755e+01 1.36 5.640507333e+01 7.846774881e+00 1.033354059e+01 1.38 5.154130644e+01 7.272885199e+00 9.636863915e+00 1.40 4.703268497e+01 6.714187978e+00 8.973116771e+00 1.42 4.285515067e+01 6.171622022e+00 8.340905623e+00 1.44 3.898619665e+01 5.645933417e+00 7.738891967e+00 1.46 3.540477063e+01 5.137696186e+00 7.165790248e+00 1.48 3.209118411e+01 4.647331128e+00 6.620365853e+00 1.50 2.902702710e+01 4.175122985e+00 6.101433170e+00 1.52 2.619508805e+01 3.721236080e+00 5.607853729e+00 1.54 2.357927868e+01 3.285728538e+00 5.138534406e+00 1.56 2.116456350e+01 2.868565200e+00 4.692425695e+00 1.58 1.893689355e+01 2.469629357e+00 4.268520044e+00 1.60 1.688314429e+01 2.088733378e+00 3.865850253e+00 1.62 1.499105735e+01 1.725628327e+00 3.483487932e+00 1.64 1.324918575e+01 1.380012669e+00 3.120542018e+00 1.66 1.164684262e+01 1.051540114e+00 2.776157344e+00 1.68 1.017405306e+01 7.398266985e-01 2.449513263e+00 1.70 8.821508930e+00 4.444571431e-01 2.139822325e+00 1.72 7.580526509e+00 1.649905717e-01 1.846329003e+00 1.74 6.443006742e+00 -9.903437165e-02 1.568308465e+00 1.76 5.401397963e+00 -3.480949459e-01 1.305065393e+00 1.78 4.448660942e+00 -5.826802318e-01 1.055932849e+00 1.80 3.578236097e+00 -8.032875037e-01 8.202711822e-01 1.82 2.784012752e+00 -1.010419012e+00 5.974669756e-01 1.84 2.060300312e+00 -1.204579139e+00 3.869320353e-01 1.86 1.401801225e+00 -1.386271899e+00 1.881024173e-01 1.88 8.035856388e-01 -1.555998745e+00 4.374913086e-04 1.90 2.610676301e-01 -1.714256649e+00 -1.765809595e-01 1.92 -2.300170858e-01 -1.861536452e+00 -3.434496044e-01 1.94 -6.736320572e-01 -1.998321422e+00 -5.006443974e-01 1.96 -1.073459701e+00 -2.125086038e+00 -6.486213780e-01 1.98 -1.432919695e+00 -2.242294943e+00 -7.878174407e-01 2.00 -1.755186226e+00 -2.350402077e+00 -9.186510744e-01 2.02 -2.043204186e+00 -2.449849949e+00 -1.041523073e+00 2.04 -2.299704360e+00 -2.541069051e+00 -1.156817221e+00 2.06 -2.527217700e+00 -2.624477379e+00 -1.264900944e+00 2.08 -2.728088720e+00 -2.700480073e+00 -1.366125946e+00 2.10 -2.904488079e+00 -2.769469133e+00 -1.460828812e+00 2.12 -3.058424418e+00 -2.831823233e+00 -1.549331588e+00 2.14 -3.191755474e+00 -2.887907589e+00 -1.631942343e+00 2.16 -3.306198544e+00 -2.938073900e+00 -1.708955700e+00 2.18 -3.403340315e+00 -2.982660331e+00 -1.780653359e+00 2.20 -3.484646127e+00 -3.021991550e+00 -1.847304581e+00 2.22 -3.551468674e+00 -3.056378789e+00 -1.909166669e+00 2.24 -3.605056199e+00 -3.086119944e+00 -1.966485421e+00 2.26 -3.646560198e+00 -3.111499696e+00 -2.019495564e+00 2.28 -3.677042653e+00 -3.132789643e+00 -2.068421174e+00 2.30 -3.697482835e+00 -3.150248455e+00 -2.113476080e+00 2.32 -3.708783675e+00 -3.164122029e+00 -2.154864243e+00 2.34 -3.711777729e+00 -3.174643656e+00 -2.192780132e+00 2.36 -3.707232748e+00 -3.182034182e+00 -2.227409070e+00 2.38 -3.695856871e+00 -3.186502177e+00 -2.258927583e+00 2.40 -3.678303445e+00 -3.188244097e+00 -2.287503717e+00 2.42 -3.655175482e+00 -3.187444447e+00 -2.313297357e+00 2.44 -3.627029778e+00 -3.184275941e+00 -2.336460526e+00 2.46 -3.594380682e+00 -3.178899666e+00 -2.357137669e+00 2.48 -3.557703547e+00 -3.171465246e+00 -2.375465936e+00 2.50 -3.517437866e+00 -3.162111020e+00 -2.391575446e+00 2.52 -3.473990115e+00 -3.150964223e+00 -2.405589545e+00 2.54 -3.427736314e+00 -3.138141204e+00 -2.417625051e+00 2.56 -3.379024326e+00 -3.123747659e+00 -2.427792497e+00 2.58 -3.328175919e+00 -3.107878915e+00 -2.436196358e+00 2.60 -3.275488612e+00 -3.090620256e+00 -2.442935280e+00 2.62 -3.221237325e+00 -3.072047319e+00 -2.448102292e+00 2.64 -3.165675859e+00 -3.052226560e+00 -2.451785024e+00 2.66 -3.109038228e+00 -3.031215806e+00 -2.454065908e+00 2.68 -3.051539873e+00 -3.009064905e+00 -2.455022383e+00 2.70 -2.993378765e+00 -2.985816477e+00 -2.454727094e+00 2.72 -2.934736435e+00 -2.961506780e+00 -2.453248087e+00 2.74 -2.875778929e+00 -2.936166675e+00 -2.450648999e+00 2.76 -2.816657718e+00 -2.909822704e+00 -2.446989253e+00 2.78 -2.757510567e+00 -2.882498249e+00 -2.442324247e+00 2.80 -2.698462367e+00 -2.854214775e+00 -2.436705541e+00 2.82 -2.639625950e+00 -2.824993100e+00 -2.430181046e+00 2.84 -2.581102876e+00 -2.794854688e+00 -2.422795216e+00 2.86 -2.522984195e+00 -2.763822899e+00 -2.414589234e+00 2.88 -2.465351195e+00 -2.731924162e+00 -2.405601202e+00 2.90 -2.408276118e+00 -2.699189014e+00 -2.395866335e+00 2.92 -2.351822855e+00 -2.665652964e+00 -2.385417152e+00 2.94 -2.296047602e+00 -2.631357130e+00 -2.374283666e+00 2.96 -2.240999494e+00 -2.596348612e+00 -2.362493585e+00 2.98 -2.186721197e+00 -2.560680592e+00 -2.350072497e+00 3.00 -2.133249462e+00 -2.524412129e+00 -2.337044075e+00 3.02 -2.080615650e+00 -2.487607683e+00 -2.323430263e+00 3.04 -2.028846209e+00 -2.450336372e+00 -2.309251475e+00 3.06 -1.977963119e+00 -2.412671020e+00 -2.294526785e+00 3.08 -1.927984302e+00 -2.374687038e+00 -2.279274113e+00 3.10 -1.878924001e+00 -2.336461208e+00 -2.263510415e+00 3.12 -1.830793116e+00 -2.298070432e+00 -2.247251860e+00 3.14 -1.783599525e+00 -2.259590506e+00 -2.230514008e+00 3.16 -1.737348372e+00 -2.221094979e+00 -2.213311970e+00 3.18 -1.692042324e+00 -2.182654144e+00 -2.195660574e+00 3.20 -1.647681821e+00 -2.144334185e+00 -2.177574511e+00 3.22 -1.604265293e+00 -2.106196523e+00 -2.159068470e+00 3.24 -1.561789361e+00 -2.068297334e+00 -2.140157265e+00 3.26 -1.520249027e+00 -2.030687271e+00 -2.120855947e+00 3.28 -1.479637844e+00 -1.993411356e+00 -2.101179902e+00 3.30 -1.439948071e+00 -1.956509025e+00 -2.081144927e+00 3.32 -1.401170818e+00 -1.920014305e+00 -2.060767303e+00 3.34 -1.363296182e+00 -1.883956101e+00 -2.040063841e+00 3.36 -1.326313362e+00 -1.848358548e+00 -2.019051912e+00 3.38 -1.290210775e+00 -1.813241429e+00 -1.997749469e+00 3.40 -1.254976158e+00 -1.778620606e+00 -1.976175043e+00 3.42 -1.220596658e+00 -1.744508470e+00 -1.954347725e+00 3.44 -1.187058920e+00 -1.710914375e+00 -1.932287142e+00 3.46 -1.154349166e+00 -1.677845051e+00 -1.910013405e+00 3.48 -1.122453264e+00 -1.645304990e+00 -1.887547058e+00 3.50 -1.091356793e+00 -1.613296786e+00 -1.864909005e+00 3.52 -1.061045104e+00 -1.581821445e+00 -1.842120435e+00 3.54 -1.031503371e+00 -1.550878644e+00 -1.819202736e+00 3.56 -1.002716645e+00 -1.520466960e+00 -1.796177404e+00 3.58 -9.746698903e-01 -1.490584054e+00 -1.773065947e+00 3.60 -9.473480312e-01 -1.461226830e+00 -1.749889787e+00 3.62 -9.207359849e-01 -1.432391560e+00 -1.726670162e+00 3.64 -8.948186948e-01 -1.404073992e+00 -1.703428033e+00 3.66 -8.695811594e-01 -1.376269425e+00 -1.680183985e+00 3.68 -8.450084586e-01 -1.348972786e+00 -1.656958138e+00 3.70 -8.210857770e-01 -1.322178679e+00 -1.633770066e+00 3.72 -7.977984247e-01 -1.295881435e+00 -1.610638718e+00 3.74 -7.751318555e-01 -1.270075148e+00 -1.587582349e+00 3.76 -7.530716835e-01 -1.244753705e+00 -1.564618454e+00 3.78 -7.316036971e-01 -1.219910822e+00 -1.541763721e+00 3.80 -7.107138715e-01 -1.195540060e+00 -1.519033985e+00 3.82 -6.903883795e-01 -1.171634852e+00 -1.496444190e+00 3.84 -6.706136011e-01 -1.148188525e+00 -1.474008367e+00 3.86 -6.513761308e-01 -1.125194315e+00 -1.451739615e+00 3.88 -6.326627846e-01 -1.102645383e+00 -1.429650091e+00 3.90 -6.144606056e-01 -1.080534836e+00 -1.407751013e+00 3.92 -5.967568681e-01 -1.058855735e+00 -1.386052663e+00 3.94 -5.795390813e-01 -1.037601115e+00 -1.364564403e+00 3.96 -5.627949918e-01 -1.016763992e+00 -1.343294692e+00 3.98 -5.465125855e-01 -9.963373742e-01 -1.322251113e+00 4.00 -5.306800890e-01 -9.763142776e-01 -1.301440403e+00 4.02 -5.152859696e-01 -9.566877306e-01 -1.280868486e+00 4.04 -5.003189356e-01 -9.374507849e-01 -1.260540509e+00 4.06 -4.857679354e-01 -9.185965230e-01 -1.240460882e+00 4.08 -4.716221570e-01 -9.001180660e-01 -1.220633321e+00 4.10 -4.578710260e-01 -8.820085797e-01 -1.201060886e+00 4.12 -4.445042038e-01 -8.642612815e-01 -1.181746029e+00 4.14 -4.315115861e-01 -8.468694453e-01 -1.162690634e+00 4.16 -4.188832996e-01 -8.298264068e-01 -1.143896062e+00 4.18 -4.066096999e-01 -8.131255678e-01 -1.125363189e+00 4.20 -3.946813685e-01 -7.967604007e-01 -1.107092451e+00 4.22 -3.830891094e-01 -7.807244518e-01 -1.089083883e+00 4.24 -3.718239463e-01 -7.650113444e-01 -1.071337153e+00 4.26 -3.608771190e-01 -7.496147820e-01 -1.053851603e+00 4.28 -3.502400797e-01 -7.345285507e-01 -1.036626276e+00 4.30 -3.399044898e-01 -7.197465213e-01 -1.019659956e+00 4.32 -3.298622157e-01 -7.052626511e-01 -1.002951189e+00 4.34 -3.201053256e-01 -6.910709859e-01 -9.864983165e-01 4.36 -3.106260853e-01 -6.771656608e-01 -9.702994955e-01 4.38 -3.014169546e-01 -6.635409020e-01 -9.543527253e-01 4.40 -2.924705833e-01 -6.501910270e-01 -9.386558659e-01 4.42 -2.830438555e-01 -6.356378719e-01 -9.211212419e-01 4.44 -2.639678942e-01 -6.012665688e-01 -8.752297008e-01 4.46 -2.128602081e-01 -4.991110536e-01 -7.315772231e-01 4.48 -1.079698667e-01 -2.699475643e-01 -4.004907420e-01 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 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