# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Pal-S-Mukhopadhyay-S--Ba-Pd # implementation = 2024--Pal-S--Ba-Pd--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 2025-07-01 r Pd Pd Ba Pd Ba Ba 0.02 2.102802669e+02 2.070053815e+02 2.005322258e+02 0.04 1.970484531e+02 1.919326159e+02 1.845013466e+02 0.06 1.846270365e+02 1.780265456e+02 1.698193687e+02 0.08 1.729678309e+02 1.651885276e+02 1.563594221e+02 0.10 1.620254758e+02 1.533289370e+02 1.440075179e+02 0.12 1.517572720e+02 1.423662912e+02 1.326611860e+02 0.14 1.421230263e+02 1.322264614e+02 1.222282563e+02 0.16 1.330849052e+02 1.228419629e+02 1.126257714e+02 0.18 1.246072978e+02 1.141513158e+02 1.037790137e+02 0.20 1.166566857e+02 1.060984699e+02 9.562063836e+01 0.22 1.092015213e+02 9.863228637e+01 8.808989812e+01 0.24 1.022121127e+02 9.170607160e+01 8.113195227e+01 0.26 9.566051521e+01 8.527715762e+01 7.469724988e+01 0.28 8.952042999e+01 7.930652420e+01 6.874097987e+01 0.30 8.376710746e+01 7.375845879e+01 6.322258057e+01 0.32 7.837725708e+01 6.860025050e+01 5.810530261e+01 0.34 7.332896215e+01 6.380191458e+01 5.335581934e+01 0.36 6.860159957e+01 5.933594448e+01 4.894387975e+01 0.38 6.417576424e+01 5.517708865e+01 4.484199921e+01 0.40 6.003319793e+01 5.130214962e+01 4.102518414e+01 0.42 5.615672221e+01 4.768980319e+01 3.747068671e+01 0.44 5.253017534e+01 4.432043557e+01 3.415778645e+01 0.46 4.913835279e+01 4.117599677e+01 3.106759573e+01 0.48 4.596695122e+01 3.823986853e+01 2.818288658e+01 0.50 4.300251576e+01 3.549674535e+01 2.548793635e+01 0.52 4.023239032e+01 3.293252713e+01 2.296839011e+01 0.54 3.764467078e+01 3.053422245e+01 2.061113798e+01 0.56 3.522816094e+01 2.828986106e+01 1.840420550e+01 0.58 3.297233101e+01 2.618841482e+01 1.633665558e+01 0.60 3.086727855e+01 2.421972605e+01 1.439850062e+01 0.62 2.890369159e+01 2.237444242e+01 1.258062352e+01 0.64 2.707281404e+01 2.064395770e+01 1.087470636e+01 0.66 2.536641299e+01 1.902035757e+01 9.273165858e+00 0.68 2.377674799e+01 1.749636994e+01 7.769094592e+00 0.70 2.229654208e+01 1.606531913e+01 6.356207108e+00 0.72 2.091895452e+01 1.472108341e+01 5.028790283e+00 0.74 1.963755514e+01 1.345805542e+01 3.781657200e+00 0.76 1.844630012e+01 1.227110506e+01 2.610104000e+00 0.78 1.733950926e+01 1.115554453e+01 1.509869197e+00 0.80 1.631184449e+01 1.010709502e+01 4.770950655e-01 0.82 1.535828977e+01 9.121855034e+00 -4.917092701e-01 0.84 1.447413196e+01 8.196269959e+00 -1.399703287e+00 0.86 1.365494302e+01 7.327102707e+00 -2.249749261e+00 0.88 1.289656312e+01 6.511405393e+00 -3.044445330e+00 0.90 1.219508477e+01 5.746491893e+00 -3.786157496e+00 0.92 1.154683789e+01 5.029911270e+00 -4.477050543e+00 0.94 1.094837572e+01 4.359422062e+00 -5.119117841e+00 0.96 1.039646162e+01 3.732967470e+00 -5.714209919e+00 0.98 9.888056555e+00 3.148651507e+00 -6.264061660e+00 1.00 9.420307409e+00 2.604716216e+00 -6.770317949e+00 1.02 8.990535892e+00 2.099520046e+00 -7.234557573e+00 1.04 8.596228162e+00 1.631517541e+00 -7.658315161e+00 1.06 8.235025028e+00 1.199240461e+00 -8.043100942e+00 1.08 7.904712733e+00 8.012804785e-01 -8.390418138e+00 1.10 7.603214281e+00 4.362735758e-01 -8.701777776e+00 1.12 7.328581267e+00 1.028862730e-01 -8.978710793e+00 1.14 7.078986195e+00 -2.001962257e-01 -9.222777295e+00 1.16 6.852715243e+00 -4.742798847e-01 -9.435572906e+00 1.18 6.648161451e+00 -7.206696443e-01 -9.618732190e+00 1.20 6.463818318e+00 -9.406751676e-01 -9.773929178e+00 1.22 6.298273767e+00 -1.135614551e+00 -9.902875096e+00 1.24 6.150204473e+00 -1.306816055e+00 -1.000731346e+01 1.26 6.018370521e+00 -1.455617949e+00 -1.008901272e+01 1.28 5.901610381e+00 -1.583366610e+00 -1.014975680e+01 1.30 5.798836178e+00 -1.691413024e+00 -1.019133371e+01 1.32 5.709029242e+00 -1.781107902e+00 -1.021552277e+01 1.34 5.631235923e+00 -1.853795621e+00 -1.022408064e+01 1.36 5.564563651e+00 -1.910807221e+00 -1.021872673e+01 1.38 5.508177229e+00 -1.953452731e+00 -1.020112829e+01 1.40 5.461295350e+00 -1.983013061e+00 -1.017288569e+01 1.42 5.423187311e+00 -2.000731734e+00 -1.013551822e+01 1.44 5.393169934e+00 -2.007806702e+00 -1.009045079e+01 1.46 5.370604660e+00 -2.005382492e+00 -1.003900203e+01 1.48 5.354894819e+00 -1.994542893e+00 -9.982373807e+00 1.50 5.345483066e+00 -1.976304391e+00 -9.921642695e+00 1.52 5.341848960e+00 -1.951610513e+00 -9.857753458e+00 1.54 5.343506701e+00 -1.921327218e+00 -9.791514688e+00 1.56 5.350002986e+00 -1.886239435e+00 -9.723596711e+00 1.58 5.360915008e+00 -1.847048815e+00 -9.654531765e+00 1.60 5.375848564e+00 -1.804372741e+00 -9.584716406e+00 1.62 5.394436278e+00 -1.758744568e+00 -9.514416047e+00 1.64 5.416335938e+00 -1.710615085e+00 -9.443771481e+00 1.66 5.441228919e+00 -1.660355114e+00 -9.372807195e+00 1.68 5.468818714e+00 -1.608259174e+00 -9.301441249e+00 1.70 5.498829545e+00 -1.554550080e+00 -9.229496466e+00 1.72 5.531005059e+00 -1.499384362e+00 -9.156712647e+00 1.74 5.565107108e+00 -1.442858351e+00 -9.082759536e+00 1.76 5.600914590e+00 -1.385014792e+00 -9.007250230e+00 1.78 5.638222374e+00 -1.325849811e+00 -8.929754770e+00 1.80 5.676840283e+00 -1.265320114e+00 -8.849813608e+00 1.82 5.716592138e+00 -1.203350230e+00 -8.766950733e+00 1.84 5.757314858e+00 -1.139839694e+00 -8.680686192e+00 1.86 5.798857626e+00 -1.074670013e+00 -8.590547823e+00 1.88 5.841081090e+00 -1.007711318e+00 -8.496082019e+00 1.90 5.883856622e+00 -9.388285907e-01 -8.396863396e+00 1.92 5.927065623e+00 -8.678873896e-01 -8.292503240e+00 1.94 5.970598866e+00 -7.947590005e-01 -8.182656682e+00 1.96 6.014355879e+00 -7.193249735e-01 -8.067028556e+00 1.98 6.058244371e+00 -6.414810069e-01 -7.945377928e+00 2.00 6.102179689e+00 -5.611401673e-01 -7.817521318e+00 2.02 6.146084307e+00 -4.782354446e-01 -7.683334675e+00 2.04 6.189887353e+00 -3.927216564e-01 -7.542754145e+00 2.06 6.233524158e+00 -3.045767271e-01 -7.395775751e+00 2.08 6.276935840e+00 -2.138023783e-01 -7.242454055e+00 2.10 6.320068903e+00 -1.204242752e-01 -7.082899939e+00 2.12 6.362874876e+00 -2.449167913e-02 -6.917277599e+00 2.14 6.405309961e+00 7.392333698e-02 -6.745800901e+00 2.16 6.447334711e+00 1.747270527e-01 -6.568729192e+00 2.18 6.488913723e+00 2.778055832e-01 -6.386362712e+00 2.20 6.530015356e+00 3.830266220e-01 -6.199037708e+00 2.22 6.570611463e+00 4.902413848e-01 -6.007121363e+00 2.24 6.610677138e+00 5.992866990e-01 -5.811006648e+00 2.26 6.650190485e+00 7.099871863e-01 -5.611107176e+00 2.28 6.689132397e+00 8.221574901e-01 -5.407852157e+00 2.30 6.727486351e+00 9.356045038e-01 -5.201681508e+00 2.32 6.765238215e+00 1.050129562e+00 -4.993041192e+00 2.34 6.802376068e+00 1.165530561e+00 -4.782378835e+00 2.36 6.838890033e+00 1.281603979e+00 -4.570139646e+00 2.38 6.874772117e+00 1.398146774e+00 -4.356762694e+00 2.40 6.910016069e+00 1.514958141e+00 -4.142677544e+00 2.42 6.944617235e+00 1.631841114e+00 -3.928301267e+00 2.44 6.978572435e+00 1.748604004e+00 -3.714035833e+00 2.46 7.011879842e+00 1.865061672e+00 -3.500265891e+00 2.48 7.044538868e+00 1.981036618e+00 -3.287356907e+00 2.50 7.076550063e+00 2.096359918e+00 -3.075653669e+00 2.52 7.107915012e+00 2.210871981e+00 -2.865479131e+00 2.54 7.138636249e+00 2.324423150e+00 -2.657133576e+00 2.56 7.168717170e+00 2.436874154e+00 -2.450894080e+00 2.58 7.198161953e+00 2.548096414e+00 -2.247014245e+00 2.60 7.226975486e+00 2.657972222e+00 -2.045724188e+00 2.62 7.255163298e+00 2.766394790e+00 -1.847230741e+00 2.64 7.282731495e+00 2.873268203e+00 -1.651717856e+00 2.66 7.309686700e+00 2.978507263e+00 -1.459347179e+00 2.68 7.336035999e+00 3.082037256e+00 -1.270258764e+00 2.70 7.361786888e+00 3.183793646e+00 -1.084571916e+00 2.72 7.386947229e+00 3.283721700e+00 -9.023861275e-01 2.74 7.411525200e+00 3.381776067e+00 -7.237820961e-01 2.76 7.435529263e+00 3.477920322e+00 -5.488228008e-01 2.78 7.458968140e+00 3.572126472e+00 -3.775546181e-01 2.80 7.481850745e+00 3.664374432e+00 -2.100084637e-01 2.82 7.504186151e+00 3.754651487e+00 -4.620094404e-02 2.84 7.525983574e+00 3.842951763e+00 1.138644935e-01 2.86 7.547252348e+00 3.929275686e+00 2.701964245e-01 2.88 7.568001896e+00 4.013629445e+00 4.228143346e-01 2.90 7.588241709e+00 4.096024465e+00 5.717475366e-01 2.92 7.607981323e+00 4.176476892e+00 7.170341263e-01 2.94 7.627230299e+00 4.255007097e+00 8.587199814e-01 2.96 7.645998206e+00 4.331639201e+00 9.968578072e-01 2.98 7.664294603e+00 4.406400612e+00 1.131506234e+00 3.00 7.682129027e+00 4.479321599e+00 1.262728966e+00 3.02 7.699510972e+00 4.550434881e+00 1.390593987e+00 3.04 7.716449885e+00 4.619775244e+00 1.515172817e+00 3.06 7.732955149e+00 4.687379187e+00 1.636539830e+00 3.08 7.749036074e+00 4.753284590e+00 1.754771619e+00 3.10 7.764701887e+00 4.817530411e+00 1.869946418e+00 3.12 7.779961726e+00 4.880156402e+00 1.982143578e+00 3.14 7.794824629e+00 4.941202862e+00 2.091443091e+00 3.16 7.809299531e+00 5.000710401e+00 2.197925156e+00 3.18 7.823395252e+00 5.058719734e+00 2.301669806e+00 3.20 7.837120499e+00 5.115271497e+00 2.402756559e+00 3.22 7.850483857e+00 5.170406082e+00 2.501264129e+00 3.24 7.863493786e+00 5.224163490e+00 2.597270160e+00 3.26 7.876158616e+00 5.276583208e+00 2.690851005e+00 3.28 7.888486546e+00 5.327704099e+00 2.782081536e+00 3.30 7.900485642e+00 5.377564306e+00 2.871034979e+00 3.32 7.912163833e+00 5.426201179e+00 2.957782789e+00 3.34 7.923528908e+00 5.473651204e+00 3.042394540e+00 3.36 7.934588520e+00 5.519949959e+00 3.124937842e+00 3.38 7.945350179e+00 5.565132063e+00 3.205478280e+00 3.40 7.955821256e+00 5.609231155e+00 3.284079371e+00 3.42 7.966008980e+00 5.652279865e+00 3.360802542e+00 3.44 7.975920439e+00 5.694309805e+00 3.435707113e+00 3.46 7.985562579e+00 5.735351564e+00 3.508850306e+00 3.48 7.994942206e+00 5.775434703e+00 3.580287256e+00 3.50 8.004065986e+00 5.814587766e+00 3.650071037e+00 3.52 8.012940445e+00 5.852838292e+00 3.718252695e+00 3.54 8.021571970e+00 5.890212825e+00 3.784881291e+00 3.56 8.029966812e+00 5.926736938e+00 3.850003944e+00 3.58 8.038131086e+00 5.962435252e+00 3.913665885e+00 3.60 8.046070770e+00 5.997331461e+00 3.975910515e+00 3.62 8.053791711e+00 6.031448362e+00 4.036779461e+00 3.64 8.061299623e+00 6.064807875e+00 4.096312641e+00 3.66 8.068600090e+00 6.097431081e+00 4.154548325e+00 3.68 8.075698568e+00 6.129338245e+00 4.211523201e+00 3.70 8.082600386e+00 6.160548852e+00 4.267272439e+00 3.72 8.089310748e+00 6.191081634e+00 4.321829757e+00 3.74 8.095834736e+00 6.220954601e+00 4.375227482e+00 3.76 8.102177311e+00 6.250185074e+00 4.427496620e+00 3.78 8.108343315e+00 6.278789714e+00 4.478666912e+00 3.80 8.114337471e+00 6.306784550e+00 4.528766899e+00 3.82 8.120164391e+00 6.334185012e+00 4.577823980e+00 3.84 8.125828572e+00 6.361005955e+00 4.625864470e+00 3.86 8.131334399e+00 6.387261688e+00 4.672913654e+00 3.88 8.136686151e+00 6.412966001e+00 4.718995843e+00 3.90 8.141887999e+00 6.438132193e+00 4.764134426e+00 3.92 8.146944010e+00 6.462773090e+00 4.808351914e+00 3.94 8.151858149e+00 6.486901076e+00 4.851669994e+00 3.96 8.156634279e+00 6.510528109e+00 4.894109568e+00 3.98 8.161276166e+00 6.533665747e+00 4.935690800e+00 4.00 8.165787481e+00 6.556325167e+00 4.976433153e+00 4.02 8.170171798e+00 6.578517184e+00 5.016355429e+00 4.04 8.174432602e+00 6.600252270e+00 5.055475803e+00 4.06 8.178573285e+00 6.621540569e+00 5.093811862e+00 4.08 8.182597153e+00 6.642391919e+00 5.131380630e+00 4.10 8.186507425e+00 6.662815860e+00 5.168198604e+00 4.12 8.190307236e+00 6.682821655e+00 5.204281780e+00 4.14 8.193999638e+00 6.702418300e+00 5.239645678e+00 4.16 8.197587605e+00 6.721614538e+00 5.274305368e+00 4.18 8.201074029e+00 6.740418871e+00 5.308275496e+00 4.20 8.204461728e+00 6.758839573e+00 5.341570300e+00 4.22 8.207753444e+00 6.776884697e+00 5.374203636e+00 4.24 8.210951847e+00 6.794562087e+00 5.406188991e+00 4.26 8.214059533e+00 6.811879388e+00 5.437539506e+00 4.28 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