# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Mn # implementation = 2025--Sharifi-H--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 Mn Mn Fe Fe Fe Mn 0.02 8.535592855e+03 4.000875199e+05 2.054232045e+04 0.04 7.564245246e+03 1.675325584e+05 1.107703555e+04 0.06 6.880819933e+03 9.548852264e+04 7.867357399e+03 0.08 6.300277493e+03 6.204120064e+04 6.202016350e+03 0.10 5.783430366e+03 4.341559740e+04 5.152298376e+03 0.12 5.315325343e+03 3.187892766e+04 4.411363421e+03 0.14 4.888078684e+03 2.421338265e+04 3.849024877e+03 0.16 4.496575714e+03 1.886035540e+04 3.400785563e+03 0.18 4.137029258e+03 1.498155631e+04 3.031043667e+03 0.20 3.806395640e+03 1.208985465e+04 2.718477454e+03 0.22 3.502102980e+03 9.884764039e+03 2.449461032e+03 0.24 3.221910149e+03 8.171982361e+03 2.214810059e+03 0.26 2.963826348e+03 6.820996645e+03 2.008050360e+03 0.28 2.726061288e+03 5.741359459e+03 1.824440625e+03 0.30 2.506992025e+03 4.868749574e+03 1.660393593e+03 0.32 2.305139388e+03 4.156420575e+03 1.513118199e+03 0.34 2.119150261e+03 3.569764456e+03 1.380390171e+03 0.36 1.947783666e+03 3.082750729e+03 1.260400294e+03 0.38 1.789899388e+03 2.675527836e+03 1.151650969e+03 0.40 1.644448416e+03 2.332771206e+03 1.052883896e+03 0.42 1.510464725e+03 2.042522934e+03 9.630283277e+02 0.44 1.387058087e+03 1.795360987e+03 8.811631712e+02 0.46 1.273407693e+03 1.583796014e+03 8.064887199e+02 0.48 1.168756455e+03 1.401827125e+03 7.383051658e+02 0.50 1.072405857e+03 1.244610302e+03 6.759959715e+02 0.52 9.837112971e+02 1.108208636e+03 6.190148222e+02 0.54 9.020778322e+02 9.894020459e+02 5.668752261e+02 0.56 8.269563022e+02 8.855409446e+02 5.191421133e+02 0.58 7.578397724e+02 7.944329653e+02 4.754249742e+02 0.60 6.942602704e+02 7.142544237e+02 4.353721835e+02 0.62 6.357857862e+02 6.434806809e+02 3.986662591e+02 0.64 5.820175124e+02 5.808310654e+02 3.650198668e+02 0.66 5.325873003e+02 5.252249402e+02 3.341724194e+02 0.68 4.871553158e+02 4.757465247e+02 3.058871621e+02 0.70 4.454078771e+02 4.316165687e+02 2.799486568e+02 0.72 4.070554587e+02 3.921693794e+02 2.561605937e+02 0.74 3.718308494e+02 3.568341505e+02 2.343438795e+02 0.76 3.394874508e+02 3.251196896e+02 2.143349572e+02 0.78 3.097977056e+02 2.966018623e+02 1.959843207e+02 0.80 2.825516464e+02 2.709132492e+02 1.791551988e+02 0.82 2.575555534e+02 2.477345700e+02 1.637223826e+02 0.84 2.346307156e+02 2.267875477e+02 1.495711772e+02 0.86 2.136122848e+02 2.078289608e+02 1.365964630e+02 0.88 1.943482170e+02 1.906456484e+02 1.247018510e+02 0.90 1.766982938e+02 1.750503133e+02 1.137989214e+02 0.92 1.605332177e+02 1.608779817e+02 1.038065361e+02 0.94 1.457337769e+02 1.479829998e+02 9.464993123e+01 0.96 1.321900717e+02 1.362364852e+02 8.593217832e+01 0.98 1.198008012e+02 1.255246901e+02 7.680316312e+01 1.00 1.084726028e+02 1.154488517e+02 6.764087254e+01 1.02 9.811944214e+01 1.053619247e+02 5.877453341e+01 1.04 8.866204973e+01 9.551484895e+01 5.042123972e+01 1.06 8.002739960e+01 8.610845183e+01 4.271345828e+01 1.08 7.214822793e+01 7.726883824e+01 3.572077782e+01 1.10 6.496258818e+01 6.906694180e+01 2.946700921e+01 1.12 5.841343990e+01 6.153357747e+01 2.394350091e+01 1.14 5.244826893e+01 5.467097347e+01 1.911941625e+01 1.16 4.701873642e+01 4.846155540e+01 1.494958359e+01 1.18 4.208035456e+01 4.287457436e+01 1.138040249e+01 1.20 3.759218703e+01 3.787106516e+01 8.354218539e+00 1.22 3.351657230e+01 3.340750793e+01 5.812493078e+00 1.24 2.981886797e+01 2.943848831e+01 3.698033057e+00 1.26 2.646721466e+01 2.591859236e+01 1.956497318e+00 1.28 2.343231791e+01 2.280371524e+01 5.373494847e-01 1.30 2.068724674e+01 2.005192865e+01 -6.056035857e-01 1.32 1.820724761e+01 1.762401721e+01 -1.513980849e+00 1.34 1.596957251e+01 1.548377063e+01 -2.224817519e+00 1.36 1.395332034e+01 1.359809925e+01 -2.770708273e+00 1.38 1.213929027e+01 1.193702262e+01 -3.180055152e+00 1.40 1.050984639e+01 1.047357218e+01 -3.477378994e+00 1.42 9.048792643e+00 9.183636983e+00 -3.683665485e+00 1.44 7.741257399e+00 8.045772174e+00 -3.816724674e+00 1.46 6.573586751e+00 7.040990280e+00 -3.891547156e+00 1.48 5.533246029e+00 6.152545446e+00 -3.920647147e+00 1.50 4.608728822e+00 5.365719107e+00 -3.914384964e+00 1.52 3.789727663e+00 4.667613481e+00 -3.881263939e+00 1.54 3.200120604e+00 4.046955723e+00 -3.828200142e+00 1.56 3.254509853e+00 3.493915675e+00 -3.760765297e+00 1.58 3.605086230e+00 2.999938413e+00 -3.683401465e+00 1.60 3.986127266e+00 2.557591451e+00 -3.599609280e+00 1.62 4.259269447e+00 2.160426420e+00 -3.512111326e+00 1.64 4.366967852e+00 1.802855806e+00 -3.422992825e+00 1.66 4.300422466e+00 1.480043775e+00 -3.333821765e+00 1.68 4.077966843e+00 1.187808857e+00 -3.245750507e+00 1.70 3.730900690e+00 9.225379902e-01 -3.159601130e+00 1.72 3.294567286e+00 6.811110059e-01 -3.075936455e+00 1.74 2.803046492e+00 4.608346532e-01 -2.995118666e+00 1.76 2.286288481e+00 2.593849439e-01 -2.917357715e+00 1.78 1.768846908e+00 7.475703760e-02 -2.842750136e+00 1.80 1.269615027e+00 -9.477821362e-02 -2.771309544e+00 1.82 8.021566569e-01 -2.507119663e-01 -2.702991310e+00 1.84 3.753503142e-01 -3.943299262e-01 -2.637711922e+00 1.86 -5.834908056e-03 -5.267400961e-01 -2.575363917e+00 1.88 -3.395463756e-01 -6.488966099e-01 -2.515827159e+00 1.90 -6.263074901e-01 -7.616215339e-01 -2.458977205e+00 1.92 -8.683641630e-01 -8.656229785e-01 -2.404693668e+00 1.94 -1.069133663e+00 -9.615105543e-01 -2.352874013e+00 1.96 -1.232757218e+00 -1.049808673e+00 -2.303437989e+00 1.98 -1.363749070e+00 -1.130969246e+00 -2.256325866e+00 2.00 -1.466731228e+00 -1.205397424e+00 -2.211496462e+00 2.02 -1.546240177e+00 -1.273475346e+00 -2.168925046e+00 2.04 -1.606591239e+00 -1.335565656e+00 -2.128600991e+00 2.06 -1.651785725e+00 -1.392012550e+00 -2.090525043e+00 2.08 -1.685445256e+00 -1.443142753e+00 -2.054705975e+00 2.10 -1.710756686e+00 -1.489266455e+00 -2.021156342e+00 2.12 -1.730409260e+00 -1.530678171e+00 -1.989886956e+00 2.14 -1.746505979e+00 -1.567657728e+00 -1.960899601e+00 2.16 -1.760437691e+00 -1.600471608e+00 -1.934177454e+00 2.18 -1.772735272e+00 -1.629372933e+00 -1.909672744e+00 2.20 -1.782981280e+00 -1.654601883e+00 -1.887291412e+00 2.22 -1.789898319e+00 -1.676386345e+00 -1.866875262e+00 2.24 -1.791767090e+00 -1.694942531e+00 -1.848183241e+00 2.26 -1.787144901e+00 -1.710475540e+00 -1.830875309e+00 2.28 -1.775427201e+00 -1.723179895e+00 -1.814504264e+00 2.30 -1.756747336e+00 -1.733240035e+00 -1.798522176e+00 2.32 -1.731483812e+00 -1.740830788e+00 -1.782307600e+00 2.34 -1.700140994e+00 -1.746117800e+00 -1.765217331e+00 2.36 -1.663595450e+00 -1.749257955e+00 -1.746662050e+00 2.38 -1.623094242e+00 -1.750399767e+00 -1.726197329e+00 2.40 -1.579916570e+00 -1.749683746e+00 -1.703607552e+00 2.42 -1.535079336e+00 -1.747242762e+00 -1.678946559e+00 2.44 -1.489280858e+00 -1.743202379e+00 -1.652504999e+00 2.46 -1.442991002e+00 -1.737681157e+00 -1.624710065e+00 2.48 -1.396551512e+00 -1.730790474e+00 -1.596003516e+00 2.50 -1.350239070e+00 -1.722634985e+00 -1.566751946e+00 2.52 -1.304287846e+00 -1.713313450e+00 -1.537214624e+00 2.54 -1.258892044e+00 -1.702919020e+00 -1.507557777e+00 2.56 -1.214211382e+00 -1.691539491e+00 -1.477887183e+00 2.58 -1.170375722e+00 -1.679257561e+00 -1.448276628e+00 2.60 -1.127489089e+00 -1.666151070e+00 -1.418784464e+00 2.62 -1.085633198e+00 -1.652293241e+00 -1.389460730e+00 2.64 -1.044870560e+00 -1.637752910e+00 -1.360349615e+00 2.66 -1.005247208e+00 -1.622594755e+00 -1.331490329e+00 2.68 -9.667950822e-01 -1.606879505e+00 -1.302917589e+00 2.70 -9.295341292e-01 -1.590664157e+00 -1.274662004e+00 2.72 -8.934741289e-01 -1.574002173e+00 -1.246750430e+00 2.74 -8.586162945e-01 -1.556943673e+00 -1.219206293e+00 2.76 -8.249546659e-01 -1.539535619e+00 -1.192049890e+00 2.78 -7.924773222e-01 -1.521821993e+00 -1.165298659e+00 2.80 -7.611674346e-01 -1.503843960e+00 -1.138967434e+00 2.82 -7.310041787e-01 -1.485640027e+00 -1.113068677e+00 2.84 -7.019635227e-01 -1.467246196e+00 -1.087612688e+00 2.86 -6.740189075e-01 -1.448696101e+00 -1.062607807e+00 2.88 -6.471418301e-01 -1.430021146e+00 -1.038060589e+00 2.90 -6.213023441e-01 -1.411250628e+00 -1.013975970e+00 2.92 -5.964694860e-01 -1.392411858e+00 -9.903574226e-01 2.94 -5.726116380e-01 -1.373530273e+00 -9.672070925e-01 2.96 -5.496968337e-01 -1.354629540e+00 -9.445259277e-01 2.98 -5.276930161e-01 -1.335731659e+00 -9.223137965e-01 3.00 -5.065682512e-01 -1.316857054e+00 -9.005695960e-01 3.02 -4.862909070e-01 -1.298024664e+00 -8.792913504e-01 3.04 -4.668297977e-01 -1.279252027e+00 -8.584763032e-01 3.06 -4.481543025e-01 -1.260555356e+00 -8.381210000e-01 3.08 -4.302344589e-01 -1.241949621e+00 -8.182213651e-01 3.10 -4.130410362e-01 -1.223448613e+00 -7.987727723e-01 3.12 -3.965455909e-01 -1.205065015e+00 -7.797701083e-01 3.14 -3.807205073e-01 -1.186810466e+00 -7.612078323e-01 3.16 -3.655390248e-01 -1.168695620e+00 -7.430800298e-01 3.18 -3.509752550e-01 -1.150730204e+00 -7.253804612e-01 3.20 -3.370041887e-01 -1.132923072e+00 -7.081026080e-01 3.22 -3.236016959e-01 -1.115282259e+00 -6.912397129e-01 3.24 -3.107445189e-01 -1.097815024e+00 -6.747848178e-01 3.26 -2.984102604e-01 -1.080527905e+00 -6.587307983e-01 3.28 -2.865773666e-01 -1.063426754e+00 -6.430703945e-01 3.30 -2.752251080e-01 -1.046516785e+00 -6.277962396e-01 3.32 -2.643335555e-01 -1.029802611e+00 -6.129008859e-01 3.34 -2.538835563e-01 -1.013288281e+00 -5.983768278e-01 3.36 -2.438567066e-01 -9.969773171e-01 -5.842165237e-01 3.38 -2.342353238e-01 -9.808727464e-01 -5.704124147e-01 3.40 -2.250024179e-01 -9.649771340e-01 -5.569569425e-01 3.42 -2.161416621e-01 -9.492926129e-01 -5.438425646e-01 3.44 -2.076373636e-01 -9.338209119e-01 -5.310617689e-01 3.46 -1.994744346e-01 -9.185633833e-01 -5.186070862e-01 3.48 -1.916383636e-01 -9.035210279e-01 -5.064711017e-01 3.50 -1.841151880e-01 -8.886945193e-01 -4.946464647e-01 3.52 -1.768914670e-01 -8.740842269e-01 -4.831258985e-01 3.54 -1.699542568e-01 -8.596902371e-01 -4.719022074e-01 3.56 -1.632910871e-01 -8.455123740e-01 -4.609682846e-01 3.58 -1.568899399e-01 -8.315502184e-01 -4.503171180e-01 3.60 -1.507392308e-01 -8.178031260e-01 -4.399417955e-01 3.62 -1.448277932e-01 -8.042702446e-01 -4.298355100e-01 3.64 -1.391448659e-01 -7.909505304e-01 -4.199915632e-01 3.66 -1.336800841e-01 -7.778427627e-01 -4.104033688e-01 3.68 -1.284234752e-01 -7.649455591e-01 -4.010644558e-01 3.70 -1.233654576e-01 -7.522573882e-01 -3.919684705e-01 3.72 -1.184968447e-01 -7.397765830e-01 -3.831091784e-01 3.74 -1.138088527e-01 -7.275013524e-01 -3.744804655e-01 3.76 -1.092931117e-01 -7.154297929e-01 -3.660763398e-01 3.78 -1.049416805e-01 -7.035598989e-01 -3.578909315e-01 3.80 -1.007470625e-01 -6.918895730e-01 -3.499184934e-01 3.82 -9.670222271e-02 -6.804166350e-01 -3.421534013e-01 3.84 -9.280060276e-02 -6.691388310e-01 -3.345901537e-01 3.86 -8.903613332e-02 -6.580538414e-01 -3.272233711e-01 3.88 -8.540324086e-02 -6.471592889e-01 -3.200477959e-01 3.90 -8.189684719e-02 -6.364527455e-01 -3.130582909e-01 3.92 -7.851236003e-02 -6.259317394e-01 -3.062498389e-01 3.94 -7.524565348e-02 -6.155937616e-01 -2.996175414e-01 3.96 -7.209303771e-02 -6.054362713e-01 -2.931566171e-01 3.98 -6.905121847e-02 -5.954567017e-01 -2.868624007e-01 4.00 -6.611724742e-02 -5.856524654e-01 -2.807303414e-01 4.02 -6.328846532e-02 -5.760209589e-01 -2.747560012e-01 4.04 -6.056244089e-02 -5.665595672e-01 -2.689350532e-01 4.06 -5.793690826e-02 -5.572656679e-01 -2.632632801e-01 4.08 -5.540970635e-02 -5.481366354e-01 -2.577365721e-01 4.10 -5.297872316e-02 -5.391698438e-01 -2.523509253e-01 4.12 -5.064184760e-02 -5.303626710e-01 -2.471024394e-01 4.14 -4.839693064e-02 -5.217125014e-01 -2.419873163e-01 4.16 -4.624175703e-02 -5.132167288e-01 -2.370018579e-01 4.18 -4.417402780e-02 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