# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni-Mn # implementation = 2025--Sharifi-H--Fe-Ni-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 2025-07-01 r Fe Mn Mn Mn Fe Ni Mn Ni Ni Ni Fe Fe 0.02 2.054232045e+04 8.535592855e+03 4.301791529e+05 2.828011390e+04 4.627988409e+05 4.000875199e+05 0.04 1.107703555e+04 7.564245246e+03 1.799099401e+05 1.761357025e+04 1.934542832e+05 1.675325584e+05 0.06 7.867357399e+03 6.880819933e+03 1.024387192e+05 1.371867175e+04 1.101353242e+05 9.548852264e+04 0.08 6.202016350e+03 6.300277493e+03 6.649718851e+04 1.151952757e+04 7.150221648e+04 6.204120064e+04 0.10 5.152298376e+03 5.783430366e+03 4.649527053e+04 1.001379470e+04 5.001136161e+04 4.341559740e+04 0.12 4.411363421e+03 5.315325343e+03 3.411336853e+04 8.868913032e+03 3.671185755e+04 3.187892766e+04 0.14 3.849024877e+03 4.888078684e+03 2.589090396e+04 7.942663070e+03 2.788203775e+04 2.421338265e+04 0.16 3.400785563e+03 4.496575714e+03 2.015226332e+04 7.163679419e+03 2.172048195e+04 1.886035540e+04 0.18 3.031043667e+03 4.137029258e+03 1.599647958e+04 6.491831518e+03 1.725883939e+04 1.498155631e+04 0.20 2.718477454e+03 3.806395640e+03 1.290012311e+04 5.902484192e+03 1.393465691e+04 1.208985465e+04 0.22 2.449461032e+03 3.502102980e+03 1.054038649e+04 5.379404000e+03 1.140112974e+04 9.884764039e+03 0.24 2.214810059e+03 3.221910149e+03 8.708581416e+03 4.911249927e+03 9.434101450e+03 8.171982361e+03 0.26 2.008050360e+03 2.963826348e+03 7.264567354e+03 4.489703181e+03 7.883078369e+03 6.820996645e+03 0.28 1.824440625e+03 2.726061288e+03 6.111253442e+03 4.108408648e+03 6.643823836e+03 5.741359459e+03 0.30 1.660393593e+03 2.506992025e+03 5.179617333e+03 3.762345385e+03 5.642257180e+03 4.868749574e+03 0.32 1.513118199e+03 2.305139388e+03 4.419515019e+03 3.447435173e+03 4.824576857e+03 4.156420575e+03 0.34 1.380390171e+03 2.119150261e+03 3.793838515e+03 3.160289600e+03 4.150981824e+03 3.569764456e+03 0.36 1.260400294e+03 1.947783666e+03 3.274689314e+03 2.898041068e+03 3.591559458e+03 3.082750729e+03 0.38 1.151650969e+03 1.789899388e+03 2.840801088e+03 2.658226124e+03 3.123516198e+03 2.675527836e+03 0.40 1.052883896e+03 1.644448416e+03 2.475764906e+03 2.438702620e+03 2.729270784e+03 2.332771206e+03 0.42 9.630283277e+02 1.510464725e+03 2.166782857e+03 2.237589357e+03 2.395115433e+03 2.042522934e+03 0.44 8.811631712e+02 1.387058087e+03 1.903775861e+03 2.053220949e+03 2.110257711e+03 1.795360987e+03 0.46 8.064887199e+02 1.273407693e+03 1.678736062e+03 1.884113356e+03 1.866125251e+03 1.583796014e+03 0.48 7.383051658e+02 1.168756455e+03 1.485250070e+03 1.728937007e+03 1.655854062e+03 1.401827125e+03 0.50 6.759959715e+02 1.072405857e+03 1.318143194e+03 1.586495419e+03 1.473906825e+03 1.244610302e+03 0.52 6.190148222e+02 9.837112971e+02 1.173211578e+03 1.455707924e+03 1.315785606e+03 1.108208636e+03 0.54 5.668752261e+02 9.020778322e+02 1.047018206e+03 1.335595484e+03 1.177813160e+03 9.894020459e+02 0.56 5.191421133e+02 8.269563022e+02 9.367360871e+02 1.225268867e+03 1.056964878e+03 8.855409446e+02 0.58 4.754249742e+02 7.578397724e+02 8.400269272e+02 1.123918698e+03 9.507388162e+02 7.944329653e+02 0.60 4.353721835e+02 6.942602704e+02 7.549463280e+02 1.030806962e+03 8.570541847e+02 7.142544237e+02 0.62 3.986662591e+02 6.357857862e+02 6.798692603e+02 9.452596950e+02 7.741715794e+02 6.434806809e+02 0.64 3.650198668e+02 5.820175124e+02 6.134311441e+02 8.666606430e+02 7.006299394e+02 5.808310654e+02 0.66 3.341724194e+02 5.325873003e+02 5.544808686e+02 7.944457049e+02 6.351963020e+02 5.252249402e+02 0.68 3.058871621e+02 4.871553158e+02 5.020431929e+02 7.280980447e+02 5.768256025e+02 4.757465247e+02 0.70 2.799486568e+02 4.454078771e+02 4.552884794e+02 6.671437602e+02 5.246283262e+02 4.316165687e+02 0.72 2.561605937e+02 4.070554587e+02 4.135081591e+02 6.111480253e+02 4.778442944e+02 3.921693794e+02 0.74 2.343438795e+02 3.718308494e+02 3.760947966e+02 5.597116413e+02 4.358213702e+02 3.568341505e+02 0.76 2.143349572e+02 3.394874508e+02 3.425257904e+02 5.124679401e+02 3.979980540e+02 3.251196896e+02 0.78 1.959843207e+02 3.097977056e+02 3.123499768e+02 4.690799942e+02 3.638891798e+02 2.966018623e+02 0.80 1.791551988e+02 2.825516464e+02 2.851765982e+02 4.292380968e+02 3.330741409e+02 2.709132492e+02 0.82 1.637223826e+02 2.575555534e+02 2.606661579e+02 3.926574781e+02 3.051871291e+02 2.477345700e+02 0.84 1.495711772e+02 2.346307156e+02 2.385228146e+02 3.590762332e+02 2.799090185e+02 2.267875477e+02 0.86 1.365964630e+02 2.136122848e+02 2.184880422e+02 3.282534361e+02 2.569606004e+02 2.078289608e+02 0.88 1.247018510e+02 1.943482170e+02 2.003353086e+02 2.999674221e+02 2.360969052e+02 1.906456484e+02 0.90 1.137989214e+02 1.766982938e+02 1.838656047e+02 2.740142196e+02 2.171024320e+02 1.750503133e+02 0.92 1.038065361e+02 1.605332177e+02 1.689036731e+02 2.502061179e+02 1.997871246e+02 1.608779817e+02 0.94 9.464993123e+01 1.457337769e+02 1.552948104e+02 2.283703559e+02 1.839829582e+02 1.479829998e+02 0.96 8.593217832e+01 1.321900717e+02 1.429032015e+02 2.083479224e+02 1.695410437e+02 1.362364852e+02 0.98 7.680316312e+01 1.198008012e+02 1.318870890e+02 1.899812086e+02 1.563291582e+02 1.255246901e+02 1.00 6.764087254e+01 1.084726028e+02 1.221852263e+02 1.712914151e+02 1.442296309e+02 1.154488517e+02 1.02 5.877453341e+01 9.811944214e+01 1.134783119e+02 1.516319498e+02 1.331250128e+02 1.053619247e+02 1.04 5.042123972e+01 8.866204973e+01 1.055354308e+02 1.320564841e+02 1.227064231e+02 9.551484895e+01 1.06 4.271345828e+01 8.002739960e+01 9.819188951e+01 1.132668180e+02 1.128558849e+02 8.610845183e+01 1.08 3.572077782e+01 7.214822793e+01 9.133240226e+01 9.570847390e+01 1.035530988e+02 7.726883824e+01 1.10 2.946700921e+01 6.496258818e+01 8.487799005e+01 7.963901118e+01 9.478192872e+01 6.906694180e+01 1.12 2.394350091e+01 5.841343990e+01 7.877587595e+01 6.518023708e+01 8.652852875e+01 6.153357747e+01 1.14 1.911941625e+01 5.244826893e+01 7.299176412e+01 5.235792585e+01 7.878000427e+01 5.467097347e+01 1.16 1.494958359e+01 4.701873642e+01 6.750400420e+01 4.113186687e+01 7.152347279e+01 4.846155540e+01 1.18 1.138040249e+01 4.208035456e+01 6.229924718e+01 3.141837868e+01 6.474544683e+01 4.287457436e+01 1.20 8.354218539e+00 3.759218703e+01 5.736926221e+01 2.310702868e+01 5.843146989e+01 3.787106516e+01 1.22 5.812493078e+00 3.351657230e+01 5.270865457e+01 1.607288496e+01 5.256594699e+01 3.340750793e+01 1.24 3.698033057e+00 2.981886797e+01 4.831327601e+01 1.018533630e+01 4.713211923e+01 2.943848831e+01 1.26 1.956497318e+00 2.646721466e+01 4.417915891e+01 5.314303526e+00 4.211214161e+01 2.591859236e+01 1.28 5.373494847e-01 2.343231791e+01 4.030184366e+01 1.334468520e+00 3.748723073e+01 2.280371524e+01 1.30 -6.056035857e-01 2.068724674e+01 3.667599423e+01 -1.871982133e+00 3.323785540e+01 2.005192865e+01 1.32 -1.513980849e+00 1.820724761e+01 3.329522176e+01 -4.413719089e+00 2.934394994e+01 1.762401721e+01 1.34 -2.224817519e+00 1.596957251e+01 3.015205315e+01 -6.389442483e+00 2.578513409e+01 1.548377063e+01 1.36 -2.770708273e+00 1.395332034e+01 2.723799755e+01 -7.887635164e+00 2.254092813e+01 1.359809925e+01 1.38 -3.180055152e+00 1.213929027e+01 2.454367423e+01 -8.986727168e+00 1.959095496e+01 1.193702262e+01 1.40 -3.477378994e+00 1.050984639e+01 2.205897466e+01 -9.755535691e+00 1.691512357e+01 1.047357218e+01 1.42 -3.683665485e+00 9.048792643e+00 1.977323987e+01 -1.025388245e+01 1.449379077e+01 9.183636983e+00 1.44 -3.816724674e+00 7.741257399e+00 1.767543903e+01 -1.053331596e+01 1.230789933e+01 8.045772174e+00 1.46 -3.891547156e+00 6.573586751e+00 1.575433990e+01 -1.063788100e+01 1.033909233e+01 7.040990280e+00 1.48 -3.920647147e+00 5.533246029e+00 1.399866502e+01 -1.060489899e+01 8.569804248e+00 6.152545446e+00 1.50 -3.914384964e+00 4.608728822e+00 1.239722998e+01 -1.046573064e+01 6.983329915e+00 5.365719107e+00 1.52 -3.881263939e+00 3.789727663e+00 1.093906207e+01 -1.024650148e+01 5.563873368e+00 4.667613481e+00 1.54 -3.828200142e+00 3.200120604e+00 9.613498482e+00 -9.968780001e+00 4.296578166e+00 4.046955723e+00 1.56 -3.760765297e+00 3.254509853e+00 8.410263378e+00 -9.650200581e+00 3.167541537e+00 3.493915675e+00 1.58 -3.683401465e+00 3.605086230e+00 7.319524855e+00 -9.305027859e+00 2.163814621e+00 2.999938413e+00 1.60 -3.599609280e+00 3.986127266e+00 6.331931512e+00 -8.944663353e+00 1.273390540e+00 2.557591451e+00 1.62 -3.512111326e+00 4.259269447e+00 5.438628046e+00 -8.578094561e+00 4.851827098e-01 2.160426420e+00 1.64 -3.422992825e+00 4.366967852e+00 4.631248686e+00 -8.212290004e+00 -2.110048446e-01 1.802855806e+00 1.66 -3.333821765e+00 4.300422466e+00 3.901886710e+00 -7.852543871e+00 -8.245136511e-01 1.480043775e+00 1.68 -3.245750507e+00 4.077966843e+00 3.243039167e+00 -7.502773895e+00 -1.363871482e+00 1.187808857e+00 1.70 -3.159601130e+00 3.730900690e+00 2.647527510e+00 -7.165777220e+00 -1.836836508e+00 9.225379902e-01 1.72 -3.075936455e+00 3.294567286e+00 2.108399915e+00 -6.843448336e+00 -2.250443662e+00 6.811110059e-01 1.74 -2.995118666e+00 2.803046492e+00 1.618830409e+00 -6.536963292e+00 -2.611051967e+00 4.608346532e-01 1.76 -2.917357715e+00 2.286288481e+00 1.172044278e+00 -6.246933789e+00 -2.924392267e+00 2.593849439e-01 1.78 -2.842750136e+00 1.768846908e+00 7.613216831e-01 -5.973530500e+00 -3.195614473e+00 7.475703760e-02 1.80 -2.771309544e+00 1.269615027e+00 3.801566834e-01 -5.716593788e+00 -3.429333743e+00 -9.477821362e-02 1.82 -2.702991310e+00 8.021566569e-01 2.266822073e-02 -5.475724993e+00 -3.629675025e+00 -2.507119663e-01 1.84 -2.637711922e+00 3.753503142e-01 -3.156762932e-01 -5.250355920e+00 -3.800315739e+00 -3.943299262e-01 1.86 -2.575363917e+00 -5.834908056e-03 -6.370981401e-01 -5.039804348e+00 -3.944526367e+00 -5.267400961e-01 1.88 -2.515827159e+00 -3.395463756e-01 -9.406741372e-01 -4.843317756e+00 -4.065208808e+00 -6.488966099e-01 1.90 -2.458977205e+00 -6.263074901e-01 -1.222339005e+00 -4.660107259e+00 -4.164932226e+00 -7.616215339e-01 1.92 -2.404693668e+00 -8.683641630e-01 -1.476368377e+00 -4.489373345e+00 -4.245966471e+00 -8.656229785e-01 1.94 -2.352874013e+00 -1.069133663e+00 -1.698070509e+00 -4.330324786e+00 -4.310313064e+00 -9.615105543e-01 1.96 -2.303437989e+00 -1.232757218e+00 -1.886149662e+00 -4.182192019e+00 -4.359733686e+00 -1.049808673e+00 1.98 -2.256325866e+00 -1.363749070e+00 -2.043108226e+00 -4.044237066e+00 -4.395776385e+00 -1.130969246e+00 2.00 -2.211496462e+00 -1.466731228e+00 -2.173711949e+00 -3.915768341e+00 -4.419799502e+00 -1.205397424e+00 2.02 -2.168925046e+00 -1.546240177e+00 -2.283019555e+00 -3.796146667e+00 -4.432996272e+00 -1.273475346e+00 2.04 -2.128600991e+00 -1.606591239e+00 -2.375201230e+00 -3.684778918e+00 -4.436437131e+00 -1.335565656e+00 2.06 -2.090525043e+00 -1.651785725e+00 -2.453284419e+00 -3.581110683e+00 -4.431100446e+00 -1.392012550e+00 2.08 -2.054705975e+00 -1.685445256e+00 -2.519382353e+00 -3.484618651e+00 -4.417881444e+00 -1.443142753e+00 2.10 -2.021156342e+00 -1.710756686e+00 -2.575011541e+00 -3.394802576e+00 -4.397599060e+00 -1.489266455e+00 2.12 -1.989886956e+00 -1.730409260e+00 -2.621333115e+00 -3.311176768e+00 -4.371002213e+00 -1.530678171e+00 2.14 -1.960899601e+00 -1.746505979e+00 -2.659298586e+00 -3.233261062e+00 -4.338775575e+00 -1.567657728e+00 2.16 -1.934177454e+00 -1.760437691e+00 -2.689727959e+00 -3.160571354e+00 -4.301544884e+00 -1.600471608e+00 2.18 -1.909672744e+00 -1.772735272e+00 -2.713349353e+00 -3.092610052e+00 -4.259881798e+00 -1.629372933e+00 2.20 -1.887291412e+00 -1.782981280e+00 -2.730819226e+00 -3.028857010e+00 -4.214308381e+00 -1.654601883e+00 2.22 -1.866875262e+00 -1.789898319e+00 -2.742733516e+00 -2.968762018e+00 -4.165301200e+00 -1.676386345e+00 2.24 -1.848183241e+00 -1.791767090e+00 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