# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Mukhopadhyay-S-Dinda-S-K-Singh-S-K-et-al--Ba-Pt # implementation = 2025--Mukhopadhyay-S--Ba-Pt--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 2025-12-17 r Ba Pt Pt Pt Ba Ba 0.02 4.611116461e+03 1.291777386e+02 5.457842553e+02 0.04 4.335280616e+03 1.255894675e+02 5.179921369e+02 0.06 4.075955538e+03 1.221021950e+02 4.917176014e+02 0.08 3.832152663e+03 1.187129527e+02 4.668739338e+02 0.10 3.602942618e+03 1.154188645e+02 4.433794969e+02 0.12 3.387451682e+03 1.122171437e+02 4.211574296e+02 0.14 3.184858450e+03 1.091050898e+02 4.001353651e+02 0.16 2.994390705e+03 1.060800862e+02 3.802451636e+02 0.18 2.815322467e+03 1.031395968e+02 3.614226628e+02 0.20 2.646971229e+03 1.002811639e+02 3.436074424e+02 0.22 2.488695348e+03 9.750240537e+01 3.267426026e+02 0.24 2.339891607e+03 9.480101207e+01 3.107745562e+02 0.26 2.199992904e+03 9.217474576e+01 2.956528324e+02 0.28 2.068466097e+03 8.962143662e+01 2.813298933e+02 0.30 1.944809966e+03 8.713898106e+01 2.677609603e+02 0.32 1.828553304e+03 8.472533957e+01 2.549038513e+02 0.34 1.719253120e+03 8.237853466e+01 2.427188279e+02 0.36 1.616492945e+03 8.009664883e+01 2.311684506e+02 0.38 1.519881250e+03 7.787782268e+01 2.202174442e+02 0.40 1.429049948e+03 7.572025299e+01 2.098325698e+02 0.42 1.343652994e+03 7.362219030e+01 1.999825049e+02 0.44 1.263365047e+03 7.158183651e+01 1.906377312e+02 0.46 1.187880245e+03 6.959745563e+01 1.817704277e+02 0.48 1.116911050e+03 6.766742342e+01 1.733543719e+02 0.50 1.050187138e+03 6.579015812e+01 1.653648452e+02 0.52 9.874543672e+02 6.396411803e+01 1.577785451e+02 0.54 9.284738132e+02 6.218779902e+01 1.505735018e+02 0.56 8.730208525e+02 6.045973188e+01 1.437290006e+02 0.58 8.208843075e+02 5.877847956e+01 1.372255080e+02 0.60 7.718656404e+02 5.714263424e+01 1.310446026e+02 0.62 7.257781953e+02 5.555081417e+01 1.251689105e+02 0.64 6.824464854e+02 5.400166030e+01 1.195820435e+02 0.66 6.417055229e+02 5.249383264e+01 1.142685421e+02 0.68 6.034001884e+02 5.102600624e+01 1.092138211e+02 0.70 5.673846381e+02 4.959686697e+01 1.044041187e+02 0.72 5.335217459e+02 4.820510671e+01 9.982644834e+01 0.74 5.016825784e+02 4.684941827e+01 9.546855415e+01 0.76 4.717459004e+02 4.552848974e+01 9.131886800e+01 0.78 4.435977106e+02 4.424099839e+01 8.736646980e+01 0.80 4.171308024e+02 4.298560397e+01 8.360104989e+01 0.82 3.922443521e+02 4.176094159e+01 8.001287366e+01 0.84 3.688435294e+02 4.056561391e+01 7.659274832e+01 0.86 3.468391303e+02 3.939818302e+01 7.333199158e+01 0.88 3.261472315e+02 3.825716172e+01 7.022240215e+01 0.90 3.066888629e+02 3.714100476e+01 6.725623204e+01 0.92 2.883896995e+02 3.604809984e+01 6.442616045e+01 0.94 2.711797689e+02 3.497675904e+01 6.172526921e+01 0.96 2.549931758e+02 3.392521098e+01 5.914701964e+01 0.98 2.397678413e+02 3.289159437e+01 5.668523080e+01 1.00 2.254452566e+02 3.187395398e+01 5.433405900e+01 1.02 2.119702509e+02 3.087024004e+01 5.208797851e+01 1.04 1.992907738e+02 2.987831299e+01 4.994176340e+01 1.06 1.873576926e+02 2.889595546e+01 4.789047046e+01 1.08 1.761246054e+02 2.792089458e+01 4.592942307e+01 1.10 1.655476728e+02 2.695083818e+01 4.405419612e+01 1.12 1.555854711e+02 2.598352985e+01 4.226060166e+01 1.14 1.461988727e+02 2.501682904e+01 4.054467552e+01 1.16 1.373509599e+02 2.404882443e+01 3.890266462e+01 1.18 1.290069838e+02 2.307799075e+01 3.733101512e+01 1.20 1.211343812e+02 2.210340257e+01 3.582636110e+01 1.22 1.137028698e+02 2.112502186e+01 3.438551409e+01 1.24 1.066846480e+02 2.014408084e+01 3.300545307e+01 1.26 1.000547344e+02 1.916358778e+01 3.168331509e+01 1.28 9.379149646e+01 1.818899001e+01 3.041638643e+01 1.30 8.787743047e+01 1.722903841e+01 2.920209432e+01 1.32 8.230028005e+01 1.629690838e+01 2.803799907e+01 1.34 7.705460497e+01 1.541164715e+01 2.692178668e+01 1.36 7.214395108e+01 1.460003504e+01 2.585126189e+01 1.38 6.758381875e+01 1.389897079e+01 2.482434163e+01 1.40 6.340569054e+01 1.335851914e+01 2.383904881e+01 1.42 5.966246047e+01 1.304579357e+01 2.289350652e+01 1.44 5.643571443e+01 1.304989088e+01 2.198593253e+01 1.46 5.384545019e+01 1.348814839e+01 2.111463413e+01 1.48 5.206300716e+01 1.451406161e+01 2.027800320e+01 1.50 5.132821134e+01 1.632728445e+01 1.947451168e+01 1.52 5.197204749e+01 1.918623767e+01 1.870270717e+01 1.54 5.444656760e+01 2.342398046e+01 1.796120888e+01 1.56 5.936426032e+01 2.946816020e+01 1.724870374e+01 1.58 6.754977329e+01 3.786605408e+01 1.656394280e+01 1.60 8.010774495e+01 4.931596205e+01 1.590573775e+01 1.62 9.851162040e+01 6.470651538e+01 1.527295772e+01 1.64 1.247197715e+02 8.516584227e+01 1.466452622e+01 1.66 1.613271089e+02 1.121229984e+02 1.407941824e+01 1.68 2.117627858e+02 1.473846473e+02 1.351665755e+01 1.70 2.805477032e+02 1.932306887e+02 1.297531410e+01 1.72 3.736295419e+02 2.525334144e+02 1.245450165e+01 1.74 4.988182168e+02 3.289058587e+02 1.195337543e+01 1.76 6.663513134e+02 4.268863550e+02 1.147113001e+01 1.78 8.896276497e+02 5.521679679e+02 1.100699725e+01 1.80 1.186158146e+03 7.118835154e+02 1.056024437e+01 1.82 1.578797399e+03 9.149594187e+02 1.013017217e+01 1.84 2.097337622e+03 1.172554727e+03 9.716113233e+00 1.86 2.780570099e+03 1.498605497e+03 9.317430380e+00 1.88 3.678949489e+03 1.910499428e+03 8.933515093e+00 1.90 4.858035038e+03 2.429911472e+03 8.563786077e+00 1.92 6.402932573e+03 3.083838290e+03 8.207687888e+00 1.94 8.424024962e+03 3.905878260e+03 7.864689641e+00 1.96 1.106436073e+04 4.937814559e+03 7.534283778e+00 1.98 1.450917552e+04 6.231572211e+03 7.215984919e+00 2.00 1.899815604e+04 7.851636401e+03 6.909328759e+00 2.02 2.484122864e+04 9.878039521e+03 6.613871036e+00 2.04 3.243887620e+04 1.241004927e+04 6.329186547e+00 2.06 4.230827056e+04 1.557072053e+04 6.054868224e+00 2.08 5.511687081e+04 1.951251140e+04 5.790526254e+00 2.10 7.172560297e+04 2.442420953e+04 5.535787246e+00 2.12 9.324433167e+04 3.053947175e+04 5.290293448e+00 2.14 1.211030959e+05 3.814734915e+04 5.053701996e+00 2.16 1.571435568e+05 4.760525533e+04 4.825684215e+00 2.18 2.037363508e+05 5.935493997e+04 4.605924942e+00 2.20 2.639316353e+05 7.394215820e+04 4.394121900e+00 2.22 3.416521538e+05 9.204088417e+04 4.189978050e+00 2.24 4.419407556e+05 1.144831110e+05 3.993118976e+00 2.26 5.712776289e+05 1.422955153e+05 3.803214507e+00 2.28 7.379867615e+05 1.767445558e+05 3.619953169e+00 2.30 9.527565996e+05 2.193919349e+05 3.443012992e+00 2.32 1.229306777e+06 2.721627836e+05 3.272053661e+00 2.34 1.585241710e+06 3.374294744e+05 3.106706157e+00 2.36 2.043143088e+06 4.181146127e+05 2.946559033e+00 2.38 2.631967935e+06 5.178175848e+05 2.791140277e+00 2.40 3.388837035e+06 6.409699908e+05 2.639893374e+00 2.42 4.361322349e+06 7.930265316e+05 2.492145848e+00 2.44 5.610372261e+06 9.806994189e+05 2.347068142e+00 2.46 7.214050878e+06 1.212246091e+06 2.203620245e+00 2.48 9.272318187e+06 1.497822415e+06 2.060483020e+00 2.50 1.191313768e+07 1.849916022e+06 1.915970849e+00 2.52 1.530028179e+07 2.283878162e+06 1.767922088e+00 2.54 1.964330059e+07 2.818575938e+06 1.613564278e+00 2.56 2.521025549e+07 3.477192452e+06 1.449352473e+00 2.58 3.234397685e+07 4.288207813e+06 1.270782284e+00 2.60 4.148282755e+07 5.286602497e+06 1.072185536e+00 2.62 5.318719919e+07 6.515331925e+06 8.465277708e-01 2.64 6.817333644e+07 8.027134433e+06 5.852465161e-01 2.66 8.735649464e+07 9.886746669e+06 2.782021542e-01 2.68 1.119060078e+08 1.217361861e+07 -8.613277125e-02 2.70 1.433155463e+08 1.498524035e+07 -5.200329251e-01 2.72 1.834927279e+08 1.844121751e+07 -1.035076862e+00 2.74 2.348733828e+08 2.268826190e+07 -1.639331645e+00 2.76 3.005673132e+08 2.790630697e+07 -2.332255788e+00 2.78 3.845440315e+08 3.431599092e+07 -3.095883826e+00 2.80 4.918696443e+08 4.218782562e+07 -3.880044101e+00 2.82 6.290088543e+08 5.185342270e+07 -4.578118244e+00 2.84 8.042097440e+08 6.371923254e+07 -4.987955389e+00 2.86 1.027993839e+09 7.828334696e+07 -4.749676057e+00 2.88 1.313781178e+09 9.615609343e+07 -3.247745769e+00 2.90 1.678686145e+09 1.180852143e+08 5.418700702e-01 2.92 2.144531967e+09 1.449867034e+08 8.288537601e+00 2.94 2.739143317e+09 1.779825425e+08 2.267166050e+01 2.96 3.497984347e+09 2.184465798e+08 4.793933101e+01 2.98 4.466270357e+09 2.680615573e+08 9.076012711e+01 3.00 5.701607820e+09 3.288871689e+08 1.615166452e+02 3.02 7.277422467e+09 4.034455399e+08 2.762628500e+02 3.04 9.287264863e+09 4.948238448e+08 4.596765097e+02 3.06 1.185031223e+10 6.068004611e+08 7.494999541e+02 3.08 1.511837903e+10 7.439994613e+08 1.203202335e+03 3.10 1.928483399e+10 9.120793161e+08 1.907951554e+03 3.12 2.459595821e+10 1.117963837e+09 2.995508598e+03 3.14 3.136541980e+10 1.370124884e+09 4.664431315e+03 3.16 3.999253857e+10 1.678924099e+09 7.213116392e+03 3.18 5.098554889e+10 2.057032647e+09 1.108889016e+04 3.20 6.499226499e+10 2.519965573e+09 1.696083411e+04 3.22 8.283579618e+10 3.086664435e+09 2.582767067e+04 3.24 1.055662173e+11 3.780342806e+09 3.917738301e+04 3.26 1.345162589e+11 4.629310932e+09 5.922309335e+04 3.28 1.713869866e+11 5.668277081e+09 8.925124404e+04 3.30 2.183397803e+11 6.939617600e+09 1.341350124e+05 3.32 2.781215602e+11 8.495079371e+09 2.010906335e+05 3.34 3.542336769e+11 1.039802214e+10 3.007905346e+05 3.36 4.511298629e+11 1.272588026e+10 4.490002051e+05 3.38 5.744735719e+11 1.557325729e+10 6.689832610e+05 3.40 7.314679867e+11 1.905575623e+10 9.950325377e+05 3.42 9.312745355e+11 2.331464083e+10 1.477650648e+06 3.44 1.185544316e+12 2.852252022e+10 2.191145311e+06 3.46 1.509094332e+12 3.489030210e+10 3.244757896e+06 3.48 1.920772096e+12 4.267574326e+10 4.798958683e+06 3.50 2.444568488e+12 5.219402095e+10 7.089293927e+06 3.52 3.111053728e+12 6.383073926e+10 1.046126504e+07 3.54 3.958875541e+12 7.805443077e+10 1.542131690e+07 3.56 5.036984072e+12 9.543614200e+10 2.271133869e+07 3.58 6.408142893e+12 1.166791287e+11 3.341746667e+07 3.60 8.153238559e+12 1.426509389e+11 4.912891372e+07 3.62 1.037178964e+13 1.743796958e+11 7.216972199e+07 3.64 1.319105147e+13 2.131351758e+11 1.059367879e+08 3.66 1.678174063e+13 2.605347280e+11 1.553926962e+08 3.68 2.134107751e+13 3.183914091e+11 2.277839786e+08 3.70 2.713866346e+13 3.890920715e+11 3.336876151e+08 3.72 3.452052390e+13 4.755190661e+11 4.885349993e+08 3.74 4.387873982e+13 5.809398938e+11 7.148309943e+08 3.76 5.582620554e+13 7.100071099e+11 1.045383706e+09 3.78 7.093207847e+13 8.671911925e+11 1.528003526e+09 3.80 9.026091832e+13 1.059850740e+12 2.232339611e+09 3.82 1.146621587e+14 1.294325616e+12 3.259819399e+09 3.84 1.458778809e+14 1.581533442e+12 4.758105134e+09 3.86 1.855218455e+14 1.932430069e+12 6.942098438e+09 3.88 2.355486424e+14 2.358715736e+12 1.012447497e+10 3.90 3.002135269e+14 2.884640844e+12 1.476001652e+10 3.92 3.804072224e+14 3.518278689e+12 2.151009273e+10 3.94 4.847025429e+14 4.300473427e+12 3.133612884e+10 3.96 6.181166426e+14 5.261066385e+12 4.563552701e+10 3.98 7.803156101e+14 6.405075271e+12 6.643874442e+10 4.00 9.982100669e+14 7.840260725e+12 9.669607415e+10 4.02 1.277719733e+15 9.607973336e+12 1.406916396e+11 4.04 1.608793014e+15 1.168706211e+13 2.046490179e+11 4.06 2.049572409e+15 1.426711544e+13 2.976018382e+11 4.08 2.666066392e+15 1.759699102e+13 4.326645301e+11 4.10 3.393326172e+15 2.152586241e+13 6.288704253e+11 4.12 4.177091569e+15 2.592050861e+13 9.138356436e+11 4.14 5.510132110e+15 3.201977521e+13 1.327654191e+12 4.16 7.478358200e+15 4.020410599e+13 1.928482263e+12 4.18 9.605137963e+15 4.946745907e+13 2.800580164e+12 4.20 1.151252246e+16 5.899890068e+13 4.066382105e+12 4.22 1.444781177e+16 7.090906702e+13 5.903486342e+12 4.24 2.476936404e+16 9.693490448e+13 8.568481784e+12 4.26 3.779383863e+16 1.296783749e+14 1.243430538e+13 4.28 4.832284578e+16 1.606272504e+14 1.804203699e+13 4.30 5.230410576e+16 1.831057840e+14 2.617522666e+13 4.32 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