# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Ca # implementation = 2015--Kim-K-H--Mg-Ca--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 Ca Ca Ca Mg Mg Mg 0.02 3.843476983e+02 1.613543888e+02 2.864364101e+02 0.04 3.732756232e+02 1.588800925e+02 2.768394409e+02 0.06 3.595425347e+02 1.551158563e+02 2.652922638e+02 0.08 3.462941174e+02 1.513617150e+02 2.542087331e+02 0.10 3.335137947e+02 1.476240651e+02 2.435707309e+02 0.12 3.211855427e+02 1.439087341e+02 2.333608312e+02 0.14 3.092938716e+02 1.402210171e+02 2.235622752e+02 0.16 2.978238087e+02 1.365657119e+02 2.141589451e+02 0.18 2.867608816e+02 1.329471513e+02 2.051353410e+02 0.20 2.760911013e+02 1.293692345e+02 1.964765571e+02 0.22 2.658009470e+02 1.258354558e+02 1.881682595e+02 0.24 2.558773506e+02 1.223489322e+02 1.801966648e+02 0.26 2.463076818e+02 1.189124292e+02 1.725485191e+02 0.28 2.370797338e+02 1.155283851e+02 1.652110786e+02 0.30 2.281817096e+02 1.121989336e+02 1.581720895e+02 0.32 2.196022081e+02 1.089259261e+02 1.514197703e+02 0.34 2.113302119e+02 1.057109509e+02 1.449427936e+02 0.36 2.033550738e+02 1.025553531e+02 1.387302689e+02 0.38 1.956665053e+02 9.946025211e+01 1.327717263e+02 0.40 1.882545647e+02 9.642655849e+01 1.270571005e+02 0.42 1.811096452e+02 9.345498981e+01 1.215767152e+02 0.44 1.742224648e+02 9.054608546e+01 1.163212689e+02 0.46 1.675840544e+02 8.770022059e+01 1.112818202e+02 0.48 1.611857488e+02 8.491761915e+01 1.064497743e+02 0.50 1.550191754e+02 8.219836613e+01 1.018168700e+02 0.52 1.490762457e+02 7.954241910e+01 9.737516678e+01 0.54 1.433491450e+02 7.694961887e+01 9.311703270e+01 0.56 1.378303238e+02 7.441969966e+01 8.903513266e+01 0.58 1.325124891e+02 7.195229846e+01 8.512241717e+01 0.60 1.273885955e+02 6.954696390e+01 8.137211134e+01 0.62 1.224518374e+02 6.720316445e+01 7.777770444e+01 0.64 1.176956410e+02 6.492029614e+01 7.433293991e+01 0.66 1.131136561e+02 6.269768980e+01 7.103180549e+01 0.68 1.086997495e+02 6.053461767e+01 6.786852406e+01 0.70 1.044479972e+02 5.843029979e+01 6.483754453e+01 0.72 1.003526775e+02 5.638390971e+01 6.193353319e+01 0.74 9.640826465e+01 5.439458002e+01 5.915136548e+01 0.76 9.260942171e+01 5.246140736e+01 5.648611784e+01 0.78 8.895099480e+01 5.058345709e+01 5.393306014e+01 0.80 8.542800674e+01 4.875976772e+01 5.148764814e+01 0.82 8.203565115e+01 4.698935491e+01 4.914551640e+01 0.84 7.876928686e+01 4.527121524e+01 4.690247144e+01 0.86 7.562443224e+01 4.360432969e+01 4.475448504e+01 0.88 7.259675996e+01 4.198766683e+01 4.269768798e+01 0.90 6.968209181e+01 4.042018581e+01 4.072836382e+01 0.92 6.687639364e+01 3.890083909e+01 3.884294307e+01 0.94 6.417577063e+01 3.742857496e+01 3.703799754e+01 0.96 6.157646247e+01 3.600233985e+01 3.531023479e+01 0.98 5.907483902e+01 3.462108048e+01 3.365649301e+01 1.00 5.666739576e+01 3.328374579e+01 3.207373587e+01 1.02 5.435074966e+01 3.198928874e+01 3.055904771e+01 1.04 5.212163509e+01 3.073666791e+01 2.910962888e+01 1.06 4.997689978e+01 2.952484900e+01 2.772279122e+01 1.08 4.791350111e+01 2.835280618e+01 2.639595374e+01 1.10 4.592850230e+01 2.721952330e+01 2.512663849e+01 1.12 4.401906891e+01 2.612399496e+01 2.391246652e+01 1.14 4.218246534e+01 2.506522755e+01 2.275115406e+01 1.16 4.041605146e+01 2.404224008e+01 2.164050881e+01 1.18 3.871727947e+01 2.305406499e+01 2.057842639e+01 1.20 3.708369064e+01 2.209974883e+01 1.956288692e+01 1.22 3.551291237e+01 2.117835290e+01 1.859195168e+01 1.24 3.400265528e+01 2.028895375e+01 1.766376004e+01 1.26 3.255071028e+01 1.943064363e+01 1.677652630e+01 1.28 3.115494595e+01 1.860253093e+01 1.592853686e+01 1.30 2.981330582e+01 1.780374048e+01 1.511814735e+01 1.32 2.852380584e+01 1.703341380e+01 1.434377993e+01 1.34 2.728453191e+01 1.629070936e+01 1.360392068e+01 1.36 2.609363748e+01 1.557480274e+01 1.289711712e+01 1.38 2.494934126e+01 1.488488671e+01 1.222197577e+01 1.40 2.384992496e+01 1.422017137e+01 1.157715987e+01 1.42 2.279373115e+01 1.357988415e+01 1.096138711e+01 1.44 2.177916117e+01 1.296326985e+01 1.037342751e+01 1.46 2.080467309e+01 1.236959057e+01 9.812101349e+00 1.48 1.986877981e+01 1.179812569e+01 9.276277209e+00 1.50 1.897004713e+01 1.124817179e+01 8.764870035e+00 1.52 1.810709195e+01 1.071904249e+01 8.276839321e+00 1.54 1.727858051e+01 1.021006838e+01 7.811187345e+00 1.56 1.648322665e+01 9.720596848e+00 7.366957461e+00 1.58 1.571979024e+01 9.249991889e+00 6.943232491e+00 1.60 1.498707552e+01 8.797633939e+00 6.539133130e+00 1.62 1.428392962e+01 8.362919669e+00 6.153816452e+00 1.64 1.360924102e+01 7.945261768e+00 5.786474458e+00 1.66 1.296193816e+01 7.544088712e+00 5.436332666e+00 1.68 1.234098804e+01 7.158844538e+00 5.102648786e+00 1.70 1.174539486e+01 6.788988582e+00 4.784711409e+00 1.72 1.117419878e+01 6.433995234e+00 4.481838774e+00 1.74 1.062647461e+01 6.093353678e+00 4.193377569e+00 1.76 1.010133061e+01 5.766567613e+00 3.918701770e+00 1.78 9.597907391e+00 5.453154994e+00 3.657211552e+00 1.80 9.115376686e+00 5.152647746e+00 3.408332201e+00 1.82 8.652940334e+00 4.864591489e+00 3.171513103e+00 1.84 8.209829200e+00 4.588545257e+00 2.946226757e+00 1.86 7.785302157e+00 4.324081208e+00 2.731967812e+00 1.88 7.378645117e+00 4.070784350e+00 2.528252176e+00 1.90 6.989170062e+00 3.828252243e+00 2.334616120e+00 1.92 6.616214147e+00 3.596094726e+00 2.150615443e+00 1.94 6.259138805e+00 3.373933626e+00 1.975824663e+00 1.96 5.917328890e+00 3.161402472e+00 1.809836231e+00 1.98 5.590191860e+00 2.958146223e+00 1.652259793e+00 2.00 5.277156966e+00 2.763820977e+00 1.502721462e+00 2.02 4.977674494e+00 2.578093699e+00 1.360863139e+00 2.04 4.691215017e+00 2.400641944e+00 1.226341846e+00 2.06 4.417268668e+00 2.231153582e+00 1.098829092e+00 2.08 4.155344462e+00 2.069326533e+00 9.780102733e-01 2.10 3.904969609e+00 1.914868496e+00 8.635840849e-01 2.12 3.665688881e+00 1.767496685e+00 7.552619700e-01 2.14 3.437063977e+00 1.626937575e+00 6.527675850e-01 2.16 3.218672925e+00 1.492926636e+00 5.558362902e-01 2.18 3.010109499e+00 1.365208092e+00 4.642146683e-01 2.20 2.810982652e+00 1.243534664e+00 3.776600528e-01 2.22 2.620915980e+00 1.127667328e+00 2.959400907e-01 2.24 2.439547192e+00 1.017375076e+00 2.188323143e-01 2.26 2.266527605e+00 9.124346796e-01 1.461237362e-01 2.28 2.101521660e+00 8.126304561e-01 7.761046565e-02 2.30 1.944206442e+00 7.177540413e-01 1.309733286e-02 2.32 1.794271233e+00 6.276041682e-01 -4.760245935e-02 2.34 1.651417066e+00 5.419864454e-01 -1.046676779e-01 2.36 1.515356303e+00 4.607131426e-01 -1.582693834e-01 2.38 1.385812230e+00 3.836029823e-01 -2.085712384e-01 2.40 1.262518652e+00 3.104809302e-01 -2.557298103e-01 2.42 1.145219523e+00 2.411779973e-01 -2.998948532e-01 2.44 1.033668568e+00 1.755310401e-01 -3.412095869e-01 2.46 9.276289347e-01 1.133825686e-01 -3.798109612e-01 2.48 8.268728472e-01 5.458055996e-02 -4.158299098e-01 2.50 7.311812745e-01 -1.021728302e-03 -4.493916003e-01 2.52 6.403436155e-01 -5.356593331e-02 -4.806156681e-01 2.54 5.541573865e-01 -1.031887632e-01 -5.096164495e-01 2.56 4.724279259e-01 -1.500221653e-01 -5.365032022e-01 2.58 3.949681091e-01 -1.941934881e-01 -5.613803190e-01 2.60 3.215980676e-01 -2.358256423e-01 -5.843475376e-01 2.62 2.521449273e-01 -2.750372496e-01 -6.055001374e-01 2.64 1.864425468e-01 -3.119427917e-01 -6.249291358e-01 2.66 1.243312709e-01 -3.466527483e-01 -6.427214730e-01 2.68 6.565769198e-02 -3.792737297e-01 -6.589601915e-01 2.70 1.027441575e-02 -4.099086025e-01 -6.737246108e-01 2.72 -4.196015776e-02 -4.386566047e-01 -6.870904912e-01 2.74 -9.118205248e-02 -4.656134541e-01 -6.991301956e-01 2.76 -1.375219223e-01 -4.908714454e-01 -7.099128420e-01 2.78 -1.811052502e-01 -5.145195355e-01 -7.195044491e-01 2.80 -2.220525439e-01 -5.366434198e-01 -7.279680783e-01 2.82 -2.604795185e-01 -5.573255907e-01 -7.353639656e-01 2.84 -2.964972788e-01 -5.766453860e-01 -7.417496505e-01 2.86 -3.302124909e-01 -5.946790196e-01 -7.471800967e-01 2.88 -3.617275488e-01 -6.114995942e-01 -7.517078073e-01 2.90 -3.911407372e-01 -6.271770998e-01 -7.553829354e-01 2.92 -4.185463837e-01 -6.417783889e-01 -7.582533868e-01 2.94 -4.440350114e-01 -6.553671360e-01 -7.603649197e-01 2.96 -4.676934815e-01 -6.680037760e-01 -7.617612379e-01 2.98 -4.896051324e-01 -6.797454233e-01 -7.624840789e-01 3.00 -5.098499153e-01 -6.906457763e-01 -7.625732990e-01 3.02 -5.285045214e-01 -7.007550030e-01 -7.620669514e-01 3.04 -5.456425087e-01 -7.101196199e-01 -7.610013632e-01 3.06 -5.613344210e-01 -7.187823625e-01 -7.594112057e-01 3.08 -5.756479041e-01 -7.267820587e-01 -7.573295631e-01 3.10 -5.886478185e-01 -7.341535127e-01 -7.547879972e-01 3.12 -6.003963456e-01 -7.409274100e-01 -7.518166083e-01 3.14 -6.109530935e-01 -7.471302561e-01 -7.484440943e-01 3.16 -6.203751958e-01 -7.527843622e-01 -7.446978065e-01 3.18 -6.287174091e-01 -7.579078913e-01 -7.406038028e-01 3.20 -6.360322065e-01 -7.625149796e-01 -7.361868994e-01 3.22 -6.423698665e-01 -7.666159416e-01 -7.314707189e-01 3.24 -6.477785610e-01 -7.702175709e-01 -7.264777381e-01 3.26 -6.523044381e-01 -7.733235377e-01 -7.212293329e-01 3.28 -6.559917031e-01 -7.759348813e-01 -7.157458216e-01 3.30 -6.588826969e-01 -7.780505888e-01 -7.100465074e-01 3.32 -6.610179701e-01 -7.796682417e-01 -7.041497179e-01 3.34 -6.624363566e-01 -7.807847087e-01 -6.980728449e-01 3.36 -6.631750429e-01 -7.813968516e-01 -6.918323818e-01 3.38 -6.632696358e-01 -7.815022142e-01 -6.854439601e-01 3.40 -6.627542280e-01 -7.810996586e-01 -6.789223844e-01 3.42 -6.616614605e-01 -7.801899165e-01 -6.722816670e-01 3.44 -6.600225836e-01 -7.787760301e-01 -6.655350607e-01 3.46 -6.578675158e-01 -7.768636644e-01 -6.586950905e-01 3.48 -6.552249002e-01 -7.744612813e-01 -6.517735853e-01 3.50 -6.521221597e-01 -7.715801775e-01 -6.447817071e-01 3.52 -6.485855493e-01 -7.682343956e-01 -6.377299805e-01 3.54 -6.446402079e-01 -7.644405272e-01 -6.306283208e-01 3.56 -6.403102073e-01 -7.602174295e-01 -6.234860610e-01 3.58 -6.356186001e-01 -7.555858813e-01 -6.163119781e-01 3.60 -6.305874662e-01 -7.505682036e-01 -6.091143188e-01 3.62 -6.252379567e-01 -7.451878659e-01 -6.019008235e-01 3.64 -6.195903378e-01 -7.394691006e-01 -5.946787505e-01 3.66 -6.136640322e-01 -7.334365386e-01 -5.874548987e-01 3.68 -6.074776593e-01 -7.271148774e-01 -5.802356295e-01 3.70 -6.010490745e-01 -7.205285901e-01 -5.730268882e-01 3.72 -5.943954063e-01 -7.137016769e-01 -5.658342243e-01 3.74 -5.875330933e-01 -7.066574608e-01 -5.586628114e-01 3.76 -5.804779188e-01 -6.994184254e-01 -5.515174658e-01 3.78 -5.732450448e-01 -6.920060928e-01 -5.444026649e-01 3.80 -5.658490446e-01 -6.844409361e-01 -5.373225645e-01 3.82 -5.583039341e-01 -6.767423231e-01 -5.302810154e-01 3.84 -5.506232020e-01 -6.689284875e-01 -5.232815799e-01 3.86 -5.428198389e-01 -6.610165202e-01 -5.163275464e-01 3.88 -5.349063648e-01 -6.530223810e-01 -5.094219447e-01 3.90 -5.268948556e-01 -6.449609225e-01 -5.025675596e-01 3.92 -5.187969685e-01 -6.368459261e-01 -4.957669445e-01 3.94 -5.106239660e-01 -6.286901458e-01 -4.890224342e-01 3.96 -5.023867384e-01 -6.205053569e-01 -4.823361570e-01 3.98 -4.940958254e-01 -6.123024093e-01 -4.757100464e-01 4.00 -4.857614358e-01 -6.040912819e-01 -4.691458520e-01 4.02 -4.773934665e-01 -5.958811375e-01 -4.626451504e-01 4.04 -4.690015195e-01 -5.876803779e-01 -4.562093547e-01 4.06 -4.605949175e-01 -5.794966966e-01 -4.498397247e-01 4.08 -4.521827184e-01 -5.713371301e-01 -4.435373752e-01 4.10 -4.437737276e-01 -5.632081072e-01 -4.373032853e-01 4.12 -4.353765094e-01 -5.551154950e-01 -4.311383061e-01 4.14 -4.269993963e-01 -5.470646420e-01 -4.250431687e-01 4.16 -4.186504965e-01 -5.390604196e-01 -4.190184914e-01 4.18 -4.103377004e-01 -5.311072587e-01 -4.130647868e-01 4.20 -4.020686846e-01 -5.232091856e-01 -4.071824683e-01 4.22 -3.938509147e-01 -5.153698535e-01 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