# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Cr-Mn # implementation = 2017--Choi-W-M--Cr-Mn--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 Cr Cr Cr Mn Mn Mn 0.02 3.773767911e+03 1.386080462e+03 4.813139673e+02 0.04 3.543057338e+03 1.302063716e+03 4.544540812e+02 0.06 3.326204123e+03 1.222677724e+03 4.292684659e+02 0.08 3.122318584e+03 1.147740527e+03 4.056059492e+02 0.10 2.930586669e+03 1.077059249e+03 3.833373561e+02 0.12 2.750259619e+03 1.010436010e+03 3.623513930e+02 0.14 2.580645581e+03 9.476722186e+02 3.425513550e+02 0.16 2.421102761e+03 8.885716144e+02 3.238524890e+02 0.18 2.271033813e+03 8.329424049e+02 3.061798827e+02 0.20 2.129881195e+03 7.805987040e+02 2.894667721e+02 0.22 1.997123306e+03 7.313614660e+02 2.736531833e+02 0.24 1.872271227e+03 6.850590431e+02 2.586848416e+02 0.26 1.754865959e+03 6.415274708e+02 2.445122924e+02 0.28 1.644476050e+03 6.006105570e+02 2.310901930e+02 0.30 1.540695534e+03 5.621598314e+02 2.183767382e+02 0.32 1.443142125e+03 5.260343973e+02 2.063331942e+02 0.34 1.351455616e+03 4.921007189e+02 1.949235189e+02 0.36 1.265296441e+03 4.602323638e+02 1.841140494e+02 0.38 1.184344390e+03 4.303097213e+02 1.738732455e+02 0.40 1.108297421e+03 4.022197056e+02 1.641714757e+02 0.42 1.036870588e+03 3.758554540e+02 1.549808388e+02 0.44 9.697950398e+02 3.511160261e+02 1.462750130e+02 0.46 9.068170978e+02 3.279061073e+02 1.380291277e+02 0.48 8.476973961e+02 3.061357214e+02 1.302196532e+02 0.50 7.922100776e+02 2.857199515e+02 1.228243054e+02 0.52 7.401420398e+02 2.665786728e+02 1.158219612e+02 0.54 6.912922277e+02 2.486362918e+02 1.091925851e+02 0.56 6.454709667e+02 2.318215046e+02 1.029171628e+02 0.58 6.024993353e+02 2.160670719e+02 9.697764130e+01 0.60 5.622085722e+02 2.013095949e+02 9.135687494e+01 0.62 5.244395269e+02 1.874893087e+02 8.603857575e+01 0.64 4.890421242e+02 1.745498780e+02 8.100726779e+01 0.66 4.558748491e+02 1.624382004e+02 7.624824479e+01 0.68 4.248042782e+02 1.511042289e+02 7.174753079e+01 0.70 3.957046330e+02 1.405008032e+02 6.749184320e+01 0.72 3.684573475e+02 1.305834840e+02 6.346855828e+01 0.74 3.429506882e+02 1.213104122e+02 5.966567847e+01 0.76 3.190793807e+02 1.126421679e+02 5.607180171e+01 0.78 2.967442476e+02 1.045416327e+02 5.267609228e+01 0.80 2.758518675e+02 9.697386021e+01 4.946825328e+01 0.82 2.563142640e+02 8.990595954e+01 4.643850044e+01 0.84 2.380485917e+02 8.330697485e+01 4.357753732e+01 0.86 2.209768330e+02 7.714776859e+01 4.087653163e+01 0.88 2.050255298e+02 7.140091993e+01 3.832709286e+01 0.90 1.901255284e+02 6.604062875e+01 3.592125082e+01 0.92 1.762117386e+02 6.104262428e+01 3.365143533e+01 0.94 1.632228924e+02 5.638407252e+01 3.151045685e+01 0.96 1.511013332e+02 5.204349700e+01 2.949148798e+01 0.98 1.397928286e+02 4.800071049e+01 2.758804592e+01 1.00 1.292463751e+02 4.423674072e+01 2.579397569e+01 1.02 1.194140120e+02 4.073375978e+01 2.410343418e+01 1.04 1.102506464e+02 3.747501767e+01 2.251087491e+01 1.06 1.017138885e+02 3.444477972e+01 2.101103361e+01 1.08 9.376390802e+01 3.162827379e+01 1.959891433e+01 1.10 8.636328494e+01 2.901163368e+01 1.826977633e+01 1.12 7.947685145e+01 2.658183642e+01 1.701912154e+01 1.14 7.307156195e+01 2.432665335e+01 1.584268259e+01 1.16 6.711637179e+01 2.223460458e+01 1.473641144e+01 1.18 6.158212253e+01 2.029491576e+01 1.369646848e+01 1.20 5.644143328e+01 1.849747733e+01 1.271921222e+01 1.22 5.166859789e+01 1.683280572e+01 1.180118937e+01 1.24 4.723947775e+01 1.529200174e+01 1.093912540e+01 1.26 4.313140456e+01 1.386671318e+01 1.012991554e+01 1.28 3.932311657e+01 1.254911396e+01 9.370616134e+00 1.30 3.579467737e+01 1.133187360e+01 8.658436436e+00 1.32 3.252739655e+01 1.020812718e+01 7.990730699e+00 1.34 2.950375509e+01 9.171446956e+00 7.364990641e+00 1.36 2.670733503e+01 8.215815757e+00 6.778838227e+00 1.38 2.412275334e+01 7.335601967e+00 6.230018762e+00 1.40 2.173559966e+01 6.525535966e+00 5.716394301e+00 1.42 1.953238111e+01 5.780689762e+00 5.235937345e+00 1.44 1.750048422e+01 5.096464912e+00 4.786724852e+00 1.46 1.562810323e+01 4.468562826e+00 4.366932534e+00 1.48 1.390418180e+01 3.892961580e+00 3.974829460e+00 1.50 1.231836870e+01 3.365899431e+00 3.608772961e+00 1.52 1.086097586e+01 2.883859243e+00 3.267203834e+00 1.54 9.522938794e+00 2.443553754e+00 2.948641856e+00 1.56 8.295779214e+00 2.041911644e+00 2.651681595e+00 1.58 7.171569729e+00 1.676064357e+00 2.374988518e+00 1.60 6.142900522e+00 1.343333632e+00 2.117295396e+00 1.62 5.202847912e+00 1.041219700e+00 1.877398982e+00 1.64 4.344938899e+00 7.673871376e-01 1.654156949e+00 1.66 3.563107148e+00 5.196460500e-01 1.446485082e+00 1.68 2.851690015e+00 2.959539303e-01 1.253354683e+00 1.70 2.205409981e+00 9.440924174e-02 1.073790182e+00 1.72 1.619349870e+00 -8.675849076e-02 9.068669112e-01 1.74 1.088929624e+00 -2.491981381e-01 7.517090354e-01 1.76 6.098845205e-01 -3.944460483e-01 6.074875901e-01 1.78 1.782447495e-01 -5.239348288e-01 4.734186197e-01 1.80 -2.096837346e-01 -6.390019094e-01 3.487613819e-01 1.82 -5.573371636e-01 -7.408979676e-01 2.328166014e-01 1.84 -8.679107831e-01 -8.307953062e-01 1.249247545e-01 1.86 -1.144374625e+00 -9.097962707e-01 2.446437179e-02 1.88 -1.389487727e+00 -9.789415124e-01 -6.914965029e-02 1.90 -1.605795955e+00 -1.039210574e+00 -1.564677332e-01 1.92 -1.795647011e+00 -1.091532012e+00 -2.380072946e-01 1.94 -1.961223863e+00 -1.136803720e+00 -3.142544167e-01 1.96 -2.104556243e+00 -1.175902855e+00 -3.856654917e-01 1.98 -2.227530281e+00 -1.209695554e+00 -4.526688322e-01 2.00 -2.331897588e+00 -1.239046936e+00 -5.156662233e-01 2.02 -2.419283809e+00 -1.264831064e+00 -5.750343918e-01 2.04 -2.491196681e+00 -1.287940198e+00 -6.311263614e-01 2.06 -2.549033616e+00 -1.309292234e+00 -6.842726577e-01 2.08 -2.594088830e+00 -1.329834461e+00 -7.347823202e-01 2.10 -2.627560059e+00 -1.350540799e+00 -7.829436736e-01 2.12 -2.650554856e+00 -1.372398279e+00 -8.290248055e-01 2.14 -2.664096520e+00 -1.396376981e+00 -8.732736904e-01 2.16 -2.669129645e+00 -1.423376283e+00 -9.159178982e-01 2.18 -2.666531432e+00 -1.454143259e+00 -9.571638220e-01 2.20 -2.657134912e+00 -1.489162218e+00 -9.971953646e-01 2.22 -2.641709696e+00 -1.528492765e+00 -1.036172031e+00 2.24 -2.620958812e+00 -1.571609964e+00 -1.074226396e+00 2.26 -2.595523589e+00 -1.617293025e+00 -1.111460945e+00 2.28 -2.565988152e+00 -1.663633421e+00 -1.147944350e+00 2.30 -2.532883579e+00 -1.708235162e+00 -1.183707306e+00 2.32 -2.496691704e+00 -1.748621229e+00 -1.218738177e+00 2.34 -2.457848602e+00 -1.782746941e+00 -1.252978809e+00 2.36 -2.416747735e+00 -1.809420225e+00 -1.286321039e+00 2.38 -2.373742766e+00 -1.828440945e+00 -1.318604579e+00 2.40 -2.329150029e+00 -1.840420070e+00 -1.349617058e+00 2.42 -2.283250623e+00 -1.846411911e+00 -1.379097070e+00 2.44 -2.236292092e+00 -1.847550402e+00 -1.406740978e+00 2.46 -2.188489621e+00 -1.844808724e+00 -1.432213939e+00 2.48 -2.140026662e+00 -1.838896582e+00 -1.455165131e+00 2.50 -2.091054705e+00 -1.830252019e+00 -1.475246508e+00 2.52 -2.041679258e+00 -1.819081207e+00 -1.492133670e+00 2.54 -1.991948579e+00 -1.805411924e+00 -1.505546824e+00 2.56 -1.941875373e+00 -1.789161498e+00 -1.515269536e+00 2.58 -1.891432841e+00 -1.770218613e+00 -1.521163116e+00 2.60 -1.840544243e+00 -1.748510702e+00 -1.523175147e+00 2.62 -1.789067784e+00 -1.724056788e+00 -1.521341540e+00 2.64 -1.736774866e+00 -1.696997697e+00 -1.515782484e+00 2.66 -1.683319131e+00 -1.667598678e+00 -1.506693329e+00 2.68 -1.628193180e+00 -1.636226009e+00 -1.494331840e+00 2.70 -1.570670212e+00 -1.603305660e+00 -1.479003263e+00 2.72 -1.509730815e+00 -1.569275913e+00 -1.461044536e+00 2.74 -1.443985045e+00 -1.534545484e+00 -1.440808760e+00 2.76 -1.371625162e+00 -1.499464846e+00 -1.418650855e+00 2.78 -1.290497072e+00 -1.464313133e+00 -1.394915119e+00 2.80 -1.198462045e+00 -1.429298568e+00 -1.369925193e+00 2.82 -1.094280764e+00 -1.394567916e+00 -1.343976722e+00 2.84 -9.790942501e-01 -1.360220070e+00 -1.317332708e+00 2.86 -8.579222549e-01 -1.326319845e+00 -1.290221384e+00 2.88 -7.396929319e-01 -1.292909596e+00 -1.262836221e+00 2.90 -6.345935586e-01 -1.260017740e+00 -1.235337624e+00 2.92 -5.499238425e-01 -1.227664323e+00 -1.207855818e+00 2.94 -4.875677007e-01 -1.195864281e+00 -1.180494448e+00 2.96 -4.446578687e-01 -1.164629192e+00 -1.153334495e+00 2.98 -4.160846998e-01 -1.133968162e+00 -1.126438179e+00 3.00 -3.967741791e-01 -1.103888276e+00 -1.099852604e+00 3.02 -3.828342170e-01 -1.074394848e+00 -1.073613002e+00 3.04 -3.717459061e-01 -1.045491602e+00 -1.047745487e+00 3.06 -3.620847215e-01 -1.017180815e+00 -1.022269306e+00 3.08 -3.531363923e-01 -9.894634389e-01 -9.971986083e-01 3.10 -3.445812899e-01 -9.623392213e-01 -9.725437816e-01 3.12 -3.362906055e-01 -9.358068100e-01 -9.483124388e-01 3.14 -3.282161007e-01 -9.098638541e-01 -9.245101146e-01 3.16 -3.203392203e-01 -8.845070961e-01 -9.011407492e-01 3.18 -3.126509795e-01 -8.597324582e-01 -8.782070174e-01 3.20 -3.051451737e-01 -8.355351226e-01 -8.557105517e-01 3.22 -2.978164276e-01 -8.119096058e-01 -8.336520952e-01 3.24 -2.906597156e-01 -7.888498278e-01 -8.120316112e-01 3.26 -2.836702536e-01 -7.663491764e-01 -7.908483654e-01 3.28 -2.768434704e-01 -7.444005666e-01 -7.701009921e-01 3.30 -2.701749919e-01 -7.229964959e-01 -7.497875506e-01 3.32 -2.636606283e-01 -7.021290957e-01 -7.299055757e-01 3.34 -2.572963631e-01 -6.817901780e-01 -7.104521227e-01 3.36 -2.510783420e-01 -6.619712798e-01 -6.914238107e-01 3.38 -2.450028629e-01 -6.426637032e-01 -6.728168618e-01 3.40 -2.390663669e-01 -6.238585526e-01 -6.546271378e-01 3.42 -2.332654291e-01 -6.055467695e-01 -6.368501756e-01 3.44 -2.275967511e-01 -5.877191636e-01 -6.194812188e-01 3.46 -2.220571533e-01 -5.703664425e-01 -6.025152488e-01 3.48 -2.166435678e-01 -5.534792378e-01 -5.859470126e-01 3.50 -2.113530320e-01 -5.370481302e-01 -5.697710498e-01 3.52 -2.061826827e-01 -5.210636717e-01 -5.539817171e-01 3.54 -2.011297504e-01 -5.055164058e-01 -5.385732115e-01 3.56 -1.961915538e-01 -4.903968870e-01 -5.235395920e-01 3.58 -1.913654956e-01 -4.756956969e-01 -5.088747995e-01 3.60 -1.866490573e-01 -4.614034605e-01 -4.945726756e-01 3.62 -1.820397953e-01 -4.475108597e-01 -4.806269801e-01 3.64 -1.775353370e-01 -4.340086461e-01 -4.670314069e-01 3.66 -1.731333772e-01 -4.208876524e-01 -4.537795994e-01 3.68 -1.688316744e-01 -4.081388030e-01 -4.408651639e-01 3.70 -1.646280481e-01 -3.957531226e-01 -4.282816829e-01 3.72 -1.605203756e-01 -3.837217447e-01 -4.160227268e-01 3.74 -1.565065892e-01 -3.720359188e-01 -4.040818651e-01 3.76 -1.525846738e-01 -3.606870167e-01 -3.924526760e-01 3.78 -1.487526646e-01 -3.496665382e-01 -3.811287565e-01 3.80 -1.450086446e-01 -3.389661157e-01 -3.701037303e-01 3.82 -1.413507429e-01 -3.285775186e-01 -3.593712559e-01 3.84 -1.377771324e-01 -3.184926566e-01 -3.489250338e-01 3.86 -1.342860285e-01 -3.087035827e-01 -3.387588132e-01 3.88 -1.308756868e-01 -2.992024957e-01 -3.288663974e-01 3.90 -1.275444021e-01 -2.899817422e-01 -3.192416500e-01 3.92 -1.242905068e-01 -2.810338175e-01 -3.098784992e-01 3.94 -1.211123692e-01 -2.723513674e-01 -3.007709423e-01 3.96 -1.180083927e-01 -2.639271882e-01 -2.919130497e-01 3.98 -1.149770143e-01 -2.557542277e-01 -2.832989688e-01 4.00 -1.120167038e-01 -2.478255844e-01 -2.749229264e-01 4.02 -1.091259624e-01 -2.401345077e-01 -2.667792321e-01 4.04 -1.063033217e-01 -2.326743975e-01 -2.588622803e-01 4.06 -1.035473433e-01 -2.254388029e-01 -2.511665525e-01 4.08 -1.008566173e-01 -2.184214214e-01 -2.436866191e-01 4.10 -9.822976205e-02 -2.116160980e-01 -2.364171408e-01 4.12 -9.566542293e-02 -2.050168234e-01 -2.293528698e-01 4.14 -9.316227188e-02 -1.986177325e-01 -2.224886511e-01 4.16 -9.071900667e-02 -1.924131031e-01 -2.158194229e-01 4.18 -8.833435025e-02 -1.863973537e-01 -2.093402175e-01 4.20 -8.600705012e-02 -1.805650417e-01 -2.030461615e-01 4.22 -8.373587783e-02 -1.749108615e-01 -1.969324760e-01 4.24 -8.151962834e-02 -1.694296422e-01 -1.909944767e-01 4.26 -7.935711958e-02 -1.641163457e-01 -1.852275739e-01 4.28 -7.724719192e-02 -1.589660644e-01 -1.796272721e-01 4.30 -7.518870770e-02 -1.539740187e-01 -1.741891694e-01 4.32 -7.318055079e-02 -1.491355549e-01 -1.689089577e-01 4.34 -7.122162617e-02 -1.444461428e-01 -1.637824212e-01 4.36 -6.931085951e-02 -1.399013734e-01 -1.588054364e-01 4.38 -6.744719676e-02 -1.354969563e-01 -1.539739711e-01 4.40 -6.562960382e-02 -1.312287173e-01 -1.492840834e-01 4.42 -6.365288700e-02 -1.267498471e-01 -1.443650568e-01 4.44 -5.898832121e-02 -1.178098871e-01 -1.346516523e-01 4.46 -4.579153164e-02 -9.420481940e-02 -1.089558119e-01 4.48 -2.049601688e-02 -4.680647115e-02 -5.593111364e-02 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 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