# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2009--Kim-Y-M-Shin-Y-H-Lee-B-J--Fe-Mn # implementation = 2009--Kim-Y-M--Fe-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 Fe Fe Fe Mn Mn Mn 0.02 1.093458968e+03 8.724719641e+02 4.813139673e+02 0.04 1.028796903e+03 8.234223450e+02 4.544540812e+02 0.06 9.682423746e+02 7.767380543e+02 4.292684659e+02 0.08 9.114399487e+02 7.323868597e+02 4.056059493e+02 0.10 8.580843703e+02 6.903138007e+02 3.833373561e+02 0.12 8.079109091e+02 6.504484465e+02 3.623513931e+02 0.14 7.606877387e+02 6.127103023e+02 3.425513550e+02 0.16 7.162099146e+02 5.770128122e+02 3.238524890e+02 0.18 6.742946138e+02 5.432662998e+02 3.061798827e+02 0.20 6.347773645e+02 5.113801087e+02 2.894667721e+02 0.22 5.975090554e+02 4.812641380e+02 2.736531834e+02 0.24 5.623535576e+02 4.528299280e+02 2.586848416e+02 0.26 5.291858264e+02 4.259914063e+02 2.445122925e+02 0.28 4.978903803e+02 4.006653849e+02 2.310901931e+02 0.30 4.683600770e+02 3.767718711e+02 2.183767382e+02 0.32 4.404951204e+02 3.542342423e+02 2.063331942e+02 0.34 4.142022508e+02 3.329793228e+02 1.949235189e+02 0.36 3.893940785e+02 3.129373894e+02 1.841140494e+02 0.38 3.659885299e+02 2.940421262e+02 1.738732455e+02 0.40 3.439083827e+02 2.762305458e+02 1.641714757e+02 0.42 3.230808719e+02 2.594428859e+02 1.549808388e+02 0.44 3.034373512e+02 2.436224922e+02 1.462750130e+02 0.46 2.849129995e+02 2.287156916e+02 1.380291277e+02 0.48 2.674465626e+02 2.146716617e+02 1.302196532e+02 0.50 2.509801246e+02 2.014422985e+02 1.228243054e+02 0.52 2.354589025e+02 1.889820862e+02 1.158219612e+02 0.54 2.208310604e+02 1.772479687e+02 1.091925851e+02 0.56 2.070475398e+02 1.661992249e+02 1.029171628e+02 0.58 1.940619038e+02 1.557973495e+02 9.697764130e+01 0.60 1.818301925e+02 1.460059368e+02 9.135687494e+01 0.62 1.703107892e+02 1.367905712e+02 8.603857575e+01 0.64 1.594642946e+02 1.281187214e+02 8.100726779e+01 0.66 1.492534099e+02 1.199596406e+02 7.624824480e+01 0.68 1.396428253e+02 1.122842711e+02 7.174753079e+01 0.70 1.305991168e+02 1.050651536e+02 6.749184321e+01 0.72 1.220906471e+02 9.827634189e+01 6.346855828e+01 0.74 1.140874729e+02 9.189332094e+01 5.966567848e+01 0.76 1.065612569e+02 8.589292999e+01 5.607180171e+01 0.78 9.948518386e+01 8.025328941e+01 5.267609229e+01 0.80 9.283388207e+01 7.495373143e+01 4.946825329e+01 0.82 8.658334791e+01 6.997473456e+01 4.643850045e+01 0.84 8.071087475e+01 6.529786150e+01 4.357753732e+01 0.86 7.519498536e+01 6.090570034e+01 4.087653164e+01 0.88 7.001536772e+01 5.678180888e+01 3.832709286e+01 0.90 6.515281415e+01 5.291066196e+01 3.592125082e+01 0.92 6.058916348e+01 4.927760153e+01 3.365143533e+01 0.94 5.630724615e+01 4.586878946e+01 3.151045684e+01 0.96 5.229083216e+01 4.267116284e+01 2.949148798e+01 0.98 4.852458154e+01 3.967239168e+01 2.758804592e+01 1.00 4.499399751e+01 3.686083885e+01 2.579397569e+01 1.02 4.168538184e+01 3.422552219e+01 2.410343417e+01 1.04 3.858579266e+01 3.175607867e+01 2.251087491e+01 1.06 3.568300427e+01 2.944273042e+01 2.101103361e+01 1.08 3.296546917e+01 2.727625264e+01 1.959891433e+01 1.10 3.042228186e+01 2.524794318e+01 1.826977633e+01 1.12 2.804314465e+01 2.334959380e+01 1.701912154e+01 1.14 2.581833517e+01 2.157346298e+01 1.584268259e+01 1.16 2.373867553e+01 1.991225013e+01 1.473641144e+01 1.18 2.179550312e+01 1.835907128e+01 1.369646848e+01 1.20 1.998064290e+01 1.690743602e+01 1.271921222e+01 1.22 1.828638110e+01 1.555122572e+01 1.180118937e+01 1.24 1.670544038e+01 1.428467288e+01 1.093912541e+01 1.26 1.523095614e+01 1.310234167e+01 1.012991554e+01 1.28 1.385645420e+01 1.199910945e+01 9.370616135e+00 1.30 1.257582957e+01 1.097014937e+01 8.658436437e+00 1.32 1.138332632e+01 1.001091383e+01 7.990730700e+00 1.34 1.027351859e+01 9.117118916e+00 7.364990641e+00 1.36 9.241292493e+00 8.284729617e+00 6.778838227e+00 1.38 8.281829037e+00 7.509945908e+00 6.230018762e+00 1.40 7.390587929e+00 6.789189547e+00 5.716394301e+00 1.42 6.563292226e+00 6.119091607e+00 5.235937345e+00 1.44 5.795913811e+00 5.496480695e+00 4.786724852e+00 1.46 5.084659630e+00 4.918371797e+00 4.366932534e+00 1.48 4.425958660e+00 4.381955742e+00 3.974829460e+00 1.50 3.816449578e+00 3.884589238e+00 3.608772961e+00 1.52 3.252969078e+00 3.423785434e+00 3.267203834e+00 1.54 2.732540817e+00 2.997205007e+00 2.948641856e+00 1.56 2.252364952e+00 2.602647708e+00 2.651681595e+00 1.58 1.809808241e+00 2.238044368e+00 2.374988518e+00 1.60 1.402394666e+00 1.901449304e+00 2.117295396e+00 1.62 1.027796575e+00 1.591033129e+00 1.877398982e+00 1.64 6.838262922e-01 1.305075910e+00 1.654156949e+00 1.66 3.684281860e-01 1.041960662e+00 1.446485082e+00 1.68 7.967116586e-02 8.001671540e-01 1.253354683e+00 1.70 -1.842584121e-01 5.782659881e-01 1.073790182e+00 1.72 -4.250634532e-01 3.749129491e-01 9.068669115e-01 1.74 -6.443424658e-01 1.888435856e-01 7.517090356e-01 1.76 -8.435955561e-01 1.886801162e-02 6.074875903e-01 1.78 -1.024230093e+00 -1.361340911e-01 4.734186199e-01 1.80 -1.187566061e+00 -2.772182872e-01 3.487613821e-01 1.82 -1.334841117e+00 -4.053800328e-01 2.328166016e-01 1.84 -1.467215371e+00 -5.215591650e-01 1.249247546e-01 1.86 -1.585775894e+00 -6.266442479e-01 2.446437187e-02 1.88 -1.691540978e+00 -7.214767856e-01 -6.914965023e-02 1.90 -1.785464161e+00 -8.068553123e-01 -1.564677331e-01 1.92 -1.868438020e+00 -8.835393667e-01 -2.380072946e-01 1.94 -1.941297754e+00 -9.522533578e-01 -3.142544167e-01 1.96 -2.004824559e+00 -1.013690323e+00 -3.856654917e-01 1.98 -2.059748821e+00 -1.068515575e+00 -4.526688322e-01 2.00 -2.106753111e+00 -1.117370234e+00 -5.156662233e-01 2.02 -2.146475024e+00 -1.160874604e+00 -5.750343918e-01 2.04 -2.179509840e+00 -1.199631370e+00 -6.311263614e-01 2.06 -2.206413038e+00 -1.234228530e+00 -6.842726577e-01 2.08 -2.227702661e+00 -1.265241946e+00 -7.347823201e-01 2.10 -2.243861539e+00 -1.293237357e+00 -7.829436735e-01 2.12 -2.255339377e+00 -1.318771580e+00 -8.290248054e-01 2.14 -2.262554726e+00 -1.342392567e+00 -8.732736904e-01 2.16 -2.265896828e+00 -1.364637813e+00 -9.159178982e-01 2.18 -2.265727344e+00 -1.386030486e+00 -9.571638219e-01 2.20 -2.262381982e+00 -1.407072478e+00 -9.971953645e-01 2.22 -2.256172022e+00 -1.428233425e+00 -1.036172031e+00 2.24 -2.247385734e+00 -1.449934711e+00 -1.074226396e+00 2.26 -2.236289719e+00 -1.472527619e+00 -1.111460945e+00 2.28 -2.223130152e+00 -1.496265291e+00 -1.147944350e+00 2.30 -2.208133946e+00 -1.521269290e+00 -1.183707306e+00 2.32 -2.191509839e+00 -1.547493382e+00 -1.218738177e+00 2.34 -2.173449408e+00 -1.574689858e+00 -1.252978809e+00 2.36 -2.154128015e+00 -1.602386804e+00 -1.286321039e+00 2.38 -2.133705685e+00 -1.629887189e+00 -1.318604579e+00 2.40 -2.112327935e+00 -1.656300613e+00 -1.349617058e+00 2.42 -2.090126539e+00 -1.680613936e+00 -1.379097070e+00 2.44 -2.067220254e+00 -1.701796932e+00 -1.406740978e+00 2.46 -2.043715496e+00 -1.718925777e+00 -1.432213939e+00 2.48 -2.019706990e+00 -1.731296551e+00 -1.455165131e+00 2.50 -1.995278380e+00 -1.738500048e+00 -1.475246508e+00 2.52 -1.970502830e+00 -1.740440888e+00 -1.492133670e+00 2.54 -1.945443598e+00 -1.737302994e+00 -1.505546824e+00 2.56 -1.920154617e+00 -1.729479891e+00 -1.515269536e+00 2.58 -1.894681067e+00 -1.717494072e+00 -1.521163116e+00 2.60 -1.869059969e+00 -1.701924779e+00 -1.523175147e+00 2.62 -1.843320796e+00 -1.683353807e+00 -1.521341540e+00 2.64 -1.817486102e+00 -1.662330401e+00 -1.515782484e+00 2.66 -1.791572206e+00 -1.639351731e+00 -1.506693329e+00 2.68 -1.765589897e+00 -1.614854344e+00 -1.494331840e+00 2.70 -1.739545194e+00 -1.589212637e+00 -1.479003263e+00 2.72 -1.713440151e+00 -1.562741549e+00 -1.461044536e+00 2.74 -1.687273700e+00 -1.535701591e+00 -1.440808760e+00 2.76 -1.661042530e+00 -1.508305022e+00 -1.418650855e+00 2.78 -1.634741998e+00 -1.480722369e+00 -1.394915119e+00 2.80 -1.608367038e+00 -1.453088799e+00 -1.369925193e+00 2.82 -1.581913072e+00 -1.425510019e+00 -1.343976722e+00 2.84 -1.555376873e+00 -1.398067560e+00 -1.317332708e+00 2.86 -1.528757377e+00 -1.370823344e+00 -1.290221384e+00 2.88 -1.502056394e+00 -1.343823569e+00 -1.262836221e+00 2.90 -1.475279210e+00 -1.317101932e+00 -1.235337624e+00 2.92 -1.448435033e+00 -1.290682258e+00 -1.207855818e+00 2.94 -1.421537276e+00 -1.264580634e+00 -1.180494448e+00 2.96 -1.394603656e+00 -1.238807104e+00 -1.153334495e+00 2.98 -1.367656104e+00 -1.213367022e+00 -1.126438179e+00 3.00 -1.340720481e+00 -1.188262126e+00 -1.099852604e+00 3.02 -1.313826135e+00 -1.163491400e+00 -1.073613002e+00 3.04 -1.287005290e+00 -1.139051767e+00 -1.047745487e+00 3.06 -1.260292329e+00 -1.114938668e+00 -1.022269306e+00 3.08 -1.233722991e+00 -1.091146556e+00 -9.971986083e-01 3.10 -1.207333529e+00 -1.067669323e+00 -9.725437816e-01 3.12 -1.181159871e+00 -1.044500679e+00 -9.483124388e-01 3.14 -1.155236824e+00 -1.021634501e+00 -9.245101146e-01 3.16 -1.129597366e+00 -9.990651391e-01 -9.011407492e-01 3.18 -1.104272030e+00 -9.767876894e-01 -8.782070174e-01 3.20 -1.079288431e+00 -9.547982303e-01 -8.557105517e-01 3.22 -1.054670926e+00 -9.330940085e-01 -8.336520952e-01 3.24 -1.030440414e+00 -9.116735752e-01 -8.120316112e-01 3.26 -1.006614275e+00 -8.905368645e-01 -7.908483654e-01 3.28 -9.832064244e-01 -8.696852112e-01 -7.701009921e-01 3.30 -9.602274778e-01 -8.491213064e-01 -7.497875506e-01 3.32 -9.376849901e-01 -8.288490930e-01 -7.299055757e-01 3.34 -9.155837551e-01 -8.088736066e-01 -7.104521227e-01 3.36 -8.939261377e-01 -7.892007695e-01 -6.914238107e-01 3.38 -8.727124191e-01 -7.698371494e-01 -6.728168618e-01 3.40 -8.519411362e-01 -7.507896941e-01 -6.546271378e-01 3.42 -8.316094004e-01 -7.320654580e-01 -6.368501756e-01 3.44 -8.117131863e-01 -7.136713317e-01 -6.194812188e-01 3.46 -7.922475831e-01 -6.956137893e-01 -6.025152488e-01 3.48 -7.732070070e-01 -6.778986641e-01 -5.859470126e-01 3.50 -7.545853759e-01 -6.605309608e-01 -5.697710498e-01 3.52 -7.345165939e-01 -6.419274531e-01 -5.526531552e-01 3.54 -6.896355235e-01 -6.021863766e-01 -5.179530492e-01 3.56 -5.616939186e-01 -4.915326204e-01 -4.238838482e-01 3.58 -2.899855806e-01 -2.562203221e-01 -2.233916278e-01 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 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0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 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