# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Fe-Mn # implementation = 2025--Sharifi-H--Cu-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 2025-07-01 r Fe Mn Mn Mn Fe Fe Cu Fe Cu Cu Cu Mn 0.02 2.054232045e+04 8.535592855e+03 4.000875199e+05 4.452269976e+05 4.954943043e+05 2.592190389e+04 0.04 1.107703555e+04 7.564245246e+03 1.675325584e+05 1.861054927e+05 2.067715918e+05 1.513679317e+04 0.06 7.867357399e+03 6.880819933e+03 9.548852264e+04 1.059234251e+05 1.175313404e+05 1.134461672e+04 0.08 6.202016350e+03 6.300277493e+03 6.204120064e+04 6.873634714e+04 7.618510859e+04 9.289947519e+03 0.10 5.152298376e+03 5.783430366e+03 4.341559740e+04 4.804713370e+04 5.320232879e+04 7.936190180e+03 0.12 4.411363421e+03 5.315325343e+03 3.187892766e+04 3.524305732e+04 3.899033190e+04 6.940292374e+03 0.14 3.849024877e+03 4.888078684e+03 2.421338265e+04 2.674231070e+04 2.956217573e+04 6.156207448e+03 0.16 3.400785563e+03 4.496575714e+03 1.886035540e+04 2.081086835e+04 2.298867779e+04 5.511160714e+03 0.18 3.031043667e+03 4.137029258e+03 1.498155631e+04 1.651647991e+04 1.823308975e+04 4.964630297e+03 0.20 2.718477454e+03 3.806395640e+03 1.208985465e+04 1.331760139e+04 1.469336997e+04 4.492057145e+03 0.22 2.449461032e+03 3.502102980e+03 9.884764039e+03 1.088028826e+04 1.199838587e+04 4.077507259e+03 0.24 2.214810059e+03 3.221910149e+03 8.171982361e+03 8.988675462e+03 9.908314076e+03 3.710044579e+03 0.26 2.008050360e+03 2.963826348e+03 6.820996645e+03 7.497820611e+03 8.262186709e+03 3.381800326e+03 0.28 1.824440625e+03 2.726061288e+03 5.741359459e+03 6.307320131e+03 6.948548224e+03 3.086882099e+03 0.30 1.660393593e+03 2.506992025e+03 4.868749574e+03 5.345808080e+03 5.888216958e+03 2.820726655e+03 0.32 1.513118199e+03 2.305139388e+03 4.156420575e+03 4.561447135e+03 5.023710898e+03 2.579698729e+03 0.34 1.380390171e+03 2.119150261e+03 3.569764456e+03 3.915883674e+03 4.312525978e+03 2.360832891e+03 0.36 1.260400294e+03 1.947783666e+03 3.082750729e+03 3.380288658e+03 3.722734097e+03 2.161661986e+03 0.38 1.151650969e+03 1.789899388e+03 2.675527836e+03 2.932691149e+03 3.230018814e+03 1.980099439e+03 0.40 1.052883896e+03 1.644448416e+03 2.332771206e+03 2.556142247e+03 2.815634660e+03 1.814356355e+03 0.42 9.630283277e+02 1.510464725e+03 2.042522934e+03 2.237425789e+03 2.464974559e+03 1.662881659e+03 0.44 8.811631712e+02 1.387058087e+03 1.795360987e+03 1.966135541e+03 2.166544845e+03 1.524317790e+03 0.46 8.064887199e+02 1.273407693e+03 1.583796014e+03 1.734005461e+03 1.911221691e+03 1.397467264e+03 0.48 7.383051658e+02 1.168756455e+03 1.401827125e+03 1.534416714e+03 1.691704041e+03 1.281266913e+03 0.50 6.759959715e+02 1.072405857e+03 1.244610302e+03 1.362029872e+03 1.502105674e+03 1.174767671e+03 0.52 6.190148222e+02 9.837112971e+02 1.108208636e+03 1.212508033e+03 1.337648283e+03 1.077118459e+03 0.54 5.668752261e+02 9.020778322e+02 9.894020459e+02 1.082255643e+03 1.194427931e+03 9.875531412e+02 0.56 5.191421133e+02 8.269563022e+02 8.855409446e+02 9.637655487e+02 1.069235663e+03 9.053798042e+02 0.58 4.754249742e+02 7.578397724e+02 7.944329653e+02 8.538701955e+02 9.594188230e+02 8.299718565e+02 0.60 4.353721835e+02 6.942602704e+02 7.142544237e+02 7.531682447e+02 8.627727970e+02 7.607605371e+02 0.62 3.986662591e+02 6.357857862e+02 6.434806809e+02 6.617587389e+02 7.774559690e+02 6.972285510e+02 0.64 3.650198668e+02 5.820175124e+02 5.808310654e+02 5.794167273e+02 7.019225457e+02 6.389046165e+02 0.66 3.341724194e+02 5.325873003e+02 5.252249402e+02 5.057117226e+02 6.348690383e+02 5.853587469e+02 0.68 3.058871621e+02 4.871553158e+02 4.757465247e+02 4.400910316e+02 5.751914621e+02 5.361981431e+02 0.70 2.799486568e+02 4.454078771e+02 4.316165687e+02 3.819379469e+02 5.219509113e+02 4.910635938e+02 0.72 2.561605937e+02 4.070554587e+02 3.921693794e+02 3.306118914e+02 4.743456724e+02 4.496262993e+02 0.74 2.343438795e+02 3.718308494e+02 3.568341505e+02 2.854755886e+02 4.316885815e+02 4.115850582e+02 0.76 2.143349572e+02 3.394874508e+02 3.251196896e+02 2.459129655e+02 3.933885230e+02 3.766637618e+02 0.78 1.959843207e+02 3.097977056e+02 2.966018623e+02 2.113404209e+02 3.589352330e+02 3.446091541e+02 0.80 1.791551988e+02 2.825516464e+02 2.709132492e+02 1.812134056e+02 3.278867924e+02 3.151888226e+02 0.82 1.637223826e+02 2.575555534e+02 2.477345700e+02 1.550296957e+02 2.998592632e+02 2.881893895e+02 0.84 1.495711772e+02 2.346307156e+02 2.267875477e+02 1.323303698e+02 2.745180749e+02 2.634148792e+02 0.86 1.365964630e+02 2.136122848e+02 2.078289608e+02 1.126992390e+02 2.515708458e+02 2.406852418e+02 0.88 1.247018510e+02 1.943482170e+02 1.906456484e+02 9.576123800e+01 2.307613616e+02 2.198350140e+02 0.90 1.137989214e+02 1.766982938e+02 1.750503133e+02 8.118017097e+01 2.118645162e+02 2.007121022e+02 0.92 1.038065361e+02 1.605332177e+02 1.608779817e+02 6.865608826e+01 1.946820473e+02 1.831766755e+02 0.94 9.464993123e+01 1.457337769e+02 1.479829998e+02 5.792247327e+01 1.790389199e+02 1.671001571e+02 0.96 8.593217832e+01 1.321900717e+02 1.362364852e+02 4.874338805e+01 1.647802584e+02 1.523675943e+02 0.98 7.680316312e+01 1.198008012e+02 1.255246901e+02 4.091066525e+01 1.517687326e+02 1.375424162e+02 1.00 6.764087254e+01 1.084726028e+02 1.154488517e+02 3.424120291e+01 1.398823195e+02 1.220263594e+02 1.02 5.877453341e+01 9.811944214e+01 1.053619247e+02 2.857441328e+01 1.290123884e+02 1.067460864e+02 1.04 5.042123972e+01 8.866204973e+01 9.551484895e+01 2.376983893e+01 1.190620447e+02 9.226852215e+01 1.06 4.271345828e+01 8.002739960e+01 8.610845183e+01 1.970494819e+01 1.098778159e+02 7.891100364e+01 1.08 3.572077782e+01 7.214822793e+01 7.726883824e+01 1.627311851e+01 1.006654129e+02 6.682267817e+01 1.10 2.946700921e+01 6.496258818e+01 6.906694180e+01 1.338179707e+01 9.146379971e+01 5.604222740e+01 1.12 2.394350091e+01 5.841343990e+01 6.153357747e+01 1.095083760e+01 8.251005063e+01 4.653833700e+01 1.14 1.911941625e+01 5.244826893e+01 5.467097347e+01 8.911004407e+00 7.396440465e+01 3.823773996e+01 1.16 1.494958359e+01 4.701873642e+01 4.846155540e+01 7.202629115e+00 6.592898332e+01 3.104435567e+01 1.18 1.138040249e+01 4.208035456e+01 4.287457436e+01 5.774411799e+00 5.846237608e+01 2.485207544e+01 1.20 8.354218539e+00 3.759218703e+01 3.787106516e+01 4.582354188e+00 5.159102094e+01 1.955308057e+01 1.22 5.812493078e+00 3.351657230e+01 3.340750793e+01 3.588812740e+00 4.531804184e+01 1.504303837e+01 1.24 3.698033057e+00 2.981886797e+01 2.943848831e+01 2.761662885e+00 3.963006341e+01 1.122415085e+01 1.26 1.956497318e+00 2.646721466e+01 2.591859236e+01 2.073561188e+00 3.450243739e+01 8.006751163e+00 1.28 5.373494847e-01 2.343231791e+01 2.280371524e+01 1.501296296e+00 2.990321313e+01 5.309937158e+00 1.30 -6.056035857e-01 2.068724674e+01 2.005192865e+01 1.025219181e+00 2.579612199e+01 3.061589156e+00 1.32 -1.513980849e+00 1.820724761e+01 1.762401721e+01 6.287417307e-01 2.214279285e+01 1.198006360e+00 1.34 -2.224817519e+00 1.596957251e+01 1.548377063e+01 2.979064119e-01 1.890436756e+01 -3.366663183e-01 1.36 -2.770708273e+00 1.395332034e+01 1.359809925e+01 2.100994281e-02 1.604265299e+01 -1.591119435e+00 1.38 -3.180055152e+00 1.213929027e+01 1.193702262e+01 -2.117262192e-01 1.352091593e+01 -2.607598273e+00 1.40 -3.477378994e+00 1.050984639e+01 1.047357218e+01 -4.084413379e-01 1.130440623e+01 -3.422611892e+00 1.42 -3.683665485e+00 9.048792643e+00 9.183636983e+00 -5.758823632e-01 9.360675047e+00 -4.067606433e+00 1.44 -3.816724674e+00 7.741257399e+00 8.045772174e+00 -7.196172637e-01 7.659739491e+00 -4.569588581e+00 1.46 -3.891547156e+00 6.573586751e+00 7.040990280e+00 -8.442183916e-01 6.174135775e+00 -4.951691125e+00 1.48 -3.920647147e+00 5.533246029e+00 6.152545446e+00 -9.534201285e-01 4.878891588e+00 -5.233680509e+00 1.50 -3.914384964e+00 4.608728822e+00 5.365719107e+00 -1.050253965e+00 3.751442094e+00 -5.432407611e+00 1.52 -3.881263939e+00 3.789727663e+00 4.667613481e+00 -1.137163574e+00 2.771509060e+00 -5.562204840e+00 1.54 -3.828200142e+00 3.200120604e+00 4.046955723e+00 -1.216102690e+00 1.920956091e+00 -5.635234783e+00 1.56 -3.760765297e+00 3.254509853e+00 3.493915675e+00 -1.288619594e+00 1.183631264e+00 -5.661794555e+00 1.58 -3.683401465e+00 3.605086230e+00 2.999938413e+00 -1.355928144e+00 5.452050601e-01 -5.650580702e+00 1.60 -3.599609280e+00 3.986127266e+00 2.557591451e+00 -1.418967667e+00 -6.991532406e-03 -5.608919463e+00 1.62 -3.512111326e+00 4.259269447e+00 2.160426420e+00 -1.478453350e+00 -4.841239578e-01 -5.542966178e+00 1.64 -3.422992825e+00 4.366967852e+00 1.802855806e+00 -1.534918584e+00 -8.960037601e-01 -5.457877835e+00 1.66 -3.333821765e+00 4.300422466e+00 1.480043775e+00 -1.588750413e+00 -1.251229513e+00 -5.357962167e+00 1.68 -3.245750507e+00 4.077966843e+00 1.187808857e+00 -1.640219058e+00 -1.557317467e+00 -5.246806124e+00 1.70 -3.159601130e+00 3.730900690e+00 9.225379902e-01 -1.689502445e+00 -1.820821962e+00 -5.127386545e+00 1.72 -3.075936455e+00 3.294567286e+00 6.811110059e-01 -1.736706486e+00 -2.047445458e+00 -5.002165246e+00 1.74 -2.995118666e+00 2.803046492e+00 4.608346532e-01 -1.781881746e+00 -2.242138160e+00 -4.873170570e+00 1.76 -2.917357715e+00 2.286288481e+00 2.593849439e-01 -1.825037556e+00 -2.409188076e+00 -4.742065658e+00 1.78 -2.842750136e+00 1.768846908e+00 7.475703760e-02 -1.866153078e+00 -2.552301787e+00 -4.610192459e+00 1.80 -2.771309544e+00 1.269615027e+00 -9.477821362e-02 -1.905187185e+00 -2.674676553e+00 -4.478635897e+00 1.82 -2.702991310e+00 8.021566569e-01 -2.507119663e-01 -1.942097907e+00 -2.779064578e+00 -4.348279783e+00 1.84 -2.637711922e+00 3.753503142e-01 -3.943299262e-01 -1.976846717e+00 -2.867828641e+00 -4.219832987e+00 1.86 -2.575363917e+00 -5.834908056e-03 -5.267400961e-01 -2.009400987e+00 -2.942992938e+00 -4.093860878e+00 1.88 -2.515827159e+00 -3.395463756e-01 -6.488966099e-01 -2.039742230e+00 -3.006289148e+00 -3.970818786e+00 1.90 -2.458977205e+00 -6.263074901e-01 -7.616215339e-01 -2.067864815e+00 -3.059195460e+00 -3.851071816e+00 1.92 -2.404693668e+00 -8.683641630e-01 -8.656229785e-01 -2.093774419e+00 -3.102970808e+00 -3.734910827e+00 1.94 -2.352874013e+00 -1.069133663e+00 -9.615105543e-01 -2.117486626e+00 -3.138684849e+00 -3.622566311e+00 1.96 -2.303437989e+00 -1.232757218e+00 -1.049808673e+00 -2.139025672e+00 -3.167244128e+00 -3.514228652e+00 1.98 -2.256325866e+00 -1.363749070e+00 -1.130969246e+00 -2.158423303e+00 -3.189414935e+00 -3.410062695e+00 2.00 -2.211496462e+00 -1.466731228e+00 -1.205397424e+00 -2.175717744e+00 -3.205843216e+00 -3.310208285e+00 2.02 -2.168925046e+00 -1.546240177e+00 -1.273475346e+00 -2.190952775e+00 -3.217071860e+00 -3.214779080e+00 2.04 -2.128600991e+00 -1.606591239e+00 -1.335565656e+00 -2.204176881e+00 -3.223555765e+00 -3.123860753e+00 2.06 -2.090525043e+00 -1.651785725e+00 -1.392012550e+00 -2.215442498e+00 -3.225674884e+00 -3.037508422e+00 2.08 -2.054705975e+00 -1.685445256e+00 -1.443142753e+00 -2.224805320e+00 -3.223747986e+00 -2.955743090e+00 2.10 -2.021156342e+00 -1.710756686e+00 -1.489266455e+00 -2.232323683e+00 -3.218060140e+00 -2.878546897e+00 2.12 -1.989886956e+00 -1.730409260e+00 -1.530678171e+00 -2.238057998e+00 -3.208880312e+00 -2.805857091e+00 2.14 -1.960899601e+00 -1.746505979e+00 -1.567657728e+00 -2.242070249e+00 -3.196463067e+00 -2.737558643e+00 2.16 -1.934177454e+00 -1.760437691e+00 -1.600471608e+00 -2.244423539e+00 -3.181049242e+00 -2.673475611e+00 2.18 -1.909672744e+00 -1.772735272e+00 -1.629372933e+00 -2.245181681e+00 -3.162866597e+00 -2.613361634e+00 2.20 -1.887291412e+00 -1.782981280e+00 -1.654601883e+00 -2.244408831e+00 -3.142130428e+00 -2.556890395e+00 2.22 -1.866875262e+00 -1.789898319e+00 -1.676386345e+00 -2.242169163e+00 -3.119044162e+00 -2.503647771e+00 2.24 -1.848183241e+00 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