# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Mn # implementation = 2025--Sharifi-H--Fe-Ti-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 Fe Ti Mn Mn Fe Fe Mn Ti Ti Ti 0.02 2.054232045e+04 1.617866041e+04 8.535592855e+03 4.000875199e+05 1.385234477e+04 6.954133520e+02 0.04 1.107703555e+04 7.053863316e+03 7.564245246e+03 1.675325584e+05 1.246819347e+04 3.373286853e+02 0.06 7.867357399e+03 4.158635013e+03 6.880819933e+03 9.548852264e+04 1.140346397e+04 2.202533478e+02 0.08 6.202016350e+03 2.783666409e+03 6.300277493e+03 6.204120064e+04 1.047074698e+04 1.626789209e+02 0.10 5.152298376e+03 2.002058202e+03 5.783430366e+03 4.341559740e+04 9.628661276e+03 1.286863023e+02 0.12 4.411363421e+03 1.508649948e+03 5.315325343e+03 3.187892766e+04 8.860223278e+03 1.063475260e+02 0.14 3.849024877e+03 1.174809506e+03 4.888078684e+03 2.421338265e+04 8.155670084e+03 9.057880543e+01 0.16 3.400785563e+03 9.374782457e+02 4.496575714e+03 1.886035540e+04 7.508147931e+03 7.885673538e+01 0.18 3.031043667e+03 7.623855485e+02 4.137029258e+03 1.498155631e+04 6.912260291e+03 6.979212447e+01 0.20 2.718477454e+03 6.294414439e+02 3.806395640e+03 1.208985465e+04 6.363474291e+03 6.256026894e+01 0.22 2.449461032e+03 5.261597235e+02 3.502102980e+03 9.884764039e+03 5.857840126e+03 5.664246515e+01 0.24 2.214810059e+03 4.444104604e+02 3.221910149e+03 8.171982361e+03 5.391841794e+03 5.169723187e+01 0.26 2.008050360e+03 3.786949385e+02 2.963826348e+03 6.820996645e+03 4.962309039e+03 4.749123708e+01 0.28 1.824440625e+03 3.251741958e+02 2.726061288e+03 5.741359459e+03 4.566360475e+03 4.386001067e+01 0.30 1.660393593e+03 2.810956279e+02 2.506992025e+03 4.868749574e+03 4.201363868e+03 4.068452969e+01 0.32 1.513118199e+03 2.444401583e+02 2.305139388e+03 4.156420575e+03 3.864906495e+03 3.787667941e+01 0.34 1.380390171e+03 2.136974847e+02 2.119150261e+03 3.569764456e+03 3.554771817e+03 3.536991671e+01 0.36 1.260400294e+03 1.877186532e+02 1.947783666e+03 3.082750729e+03 3.268920340e+03 3.311310267e+01 0.38 1.151650969e+03 1.656166102e+02 1.789899388e+03 2.675527836e+03 3.005473426e+03 3.106631805e+01 0.40 1.052883896e+03 1.466975846e+02 1.644448416e+03 2.332771206e+03 2.762699261e+03 2.919796226e+01 0.42 9.630283277e+02 1.304127664e+02 1.510464725e+03 2.042522934e+03 2.539000498e+03 2.748270276e+01 0.44 8.811631712e+02 1.163235837e+02 1.387058087e+03 1.795360987e+03 2.332903230e+03 2.589999717e+01 0.46 8.064887199e+02 1.040763720e+02 1.273407693e+03 1.583796014e+03 2.143047066e+03 2.443301251e+01 0.48 7.383051658e+02 9.338361006e+01 1.168756455e+03 1.401827125e+03 1.968176138e+03 2.306782304e+01 0.50 6.759959715e+02 8.400981316e+01 1.072405857e+03 1.244610302e+03 1.807130909e+03 2.179280593e+01 0.52 6.190148222e+02 7.576081980e+01 9.837112971e+02 1.108208636e+03 1.658840690e+03 2.059818143e+01 0.54 5.668752261e+02 6.847555481e+01 9.020778322e+02 9.894020459e+02 1.522316774e+03 1.947565845e+01 0.56 5.191421133e+02 6.201962989e+01 8.269563022e+02 8.855409446e+02 1.396646141e+03 1.841815845e+01 0.58 4.754249742e+02 5.628033623e+01 7.578397724e+02 7.944329653e+02 1.280985656e+03 1.741959864e+01 0.60 4.353721835e+02 5.116268496e+01 6.942602704e+02 7.142544237e+02 1.174556737e+03 1.647471982e+01 0.62 3.986662591e+02 4.658240885e+01 6.357857862e+02 6.434806809e+02 1.076640432e+03 1.557894875e+01 0.64 3.650198668e+02 4.431124390e+01 5.820175124e+02 5.808310654e+02 9.865728776e+02 1.472828717e+01 0.66 3.341724194e+02 4.501005922e+01 5.325873003e+02 5.252249402e+02 9.037411168e+02 1.391922168e+01 0.68 3.058871621e+02 4.744141655e+01 4.871553158e+02 4.757465247e+02 8.275792248e+02 1.314865000e+01 0.70 2.799486568e+02 5.072044171e+01 4.454078771e+02 4.316165687e+02 7.575647388e+02 1.241382040e+01 0.72 2.561605937e+02 5.423181234e+01 4.070554587e+02 3.921693794e+02 6.932153568e+02 1.171228147e+01 0.74 2.343438795e+02 5.756248318e+01 3.718308494e+02 3.568341505e+02 6.340858869e+02 1.104184029e+01 0.76 2.143349572e+02 6.044973597e+01 3.394874508e+02 3.251196896e+02 5.797654280e+02 1.040052748e+01 0.78 1.959843207e+02 6.274117440e+01 3.097977056e+02 2.966018623e+02 5.298747638e+02 9.786567785e+00 0.80 1.791551988e+02 6.436407412e+01 2.825516464e+02 2.709132492e+02 4.840639534e+02 9.198355166e+00 0.82 1.637223826e+02 6.530198067e+01 2.575555534e+02 2.477345700e+02 4.420101046e+02 8.634431727e+00 0.84 1.495711772e+02 6.557697368e+01 2.346307156e+02 2.267875477e+02 4.034153141e+02 8.093469684e+00 0.86 1.365964630e+02 6.523633895e+01 2.136122848e+02 2.078289608e+02 3.680047642e+02 7.574255981e+00 0.88 1.247018510e+02 6.434264774e+01 1.943482170e+02 1.906456484e+02 3.355249625e+02 7.075679039e+00 0.90 1.137989214e+02 6.296648263e+01 1.766982938e+02 1.750503133e+02 3.057421149e+02 6.596717331e+00 0.92 1.038065361e+02 6.118119558e+01 1.605332177e+02 1.608779817e+02 2.784406205e+02 6.136429518e+00 0.94 9.464993123e+01 5.905922371e+01 1.457337769e+02 1.479829998e+02 2.534216814e+02 5.693945848e+00 0.96 8.593217832e+01 5.666959110e+01 1.321900717e+02 1.362364852e+02 2.305020163e+02 5.268460691e+00 0.98 7.680316312e+01 5.407630300e+01 1.198008012e+02 1.255246901e+02 2.094829238e+02 4.859226001e+00 1.00 6.764087254e+01 5.133740821e+01 1.084726028e+02 1.154488517e+02 1.897034373e+02 4.465545585e+00 1.02 5.877453341e+01 4.850454989e+01 9.811944214e+01 1.053619247e+02 1.709901033e+02 4.086770074e+00 1.04 5.042123972e+01 4.562287036e+01 8.866204973e+01 9.551484895e+01 1.533896786e+02 3.722292535e+00 1.06 4.271345828e+01 4.273116490e+01 8.002739960e+01 8.610845183e+01 1.369357379e+02 3.375393588e+00 1.08 3.572077782e+01 3.986220190e+01 7.214822793e+01 7.726883824e+01 1.216454915e+02 3.125213582e+00 1.10 2.946700921e+01 3.704315168e+01 6.496258818e+01 6.906694180e+01 1.075193559e+02 2.975852798e+00 1.12 2.394350091e+01 3.429607648e+01 5.841343990e+01 6.153357747e+01 9.454200998e+01 2.895310629e+00 1.14 1.911941625e+01 3.163844763e+01 5.244826893e+01 5.467097347e+01 8.268429624e+01 2.858122200e+00 1.16 1.494958359e+01 2.908366772e+01 4.701873642e+01 4.846155540e+01 7.190554179e+01 2.844248542e+00 1.18 1.138040249e+01 2.664157815e+01 4.208035456e+01 4.287457436e+01 6.215599062e+01 2.838204793e+00 1.20 8.354218539e+00 2.431894159e+01 3.759218703e+01 3.787106516e+01 5.337916309e+01 2.828304691e+00 1.22 5.812493078e+00 2.211989218e+01 3.351657230e+01 3.340750793e+01 4.551402745e+01 2.806007567e+00 1.24 3.698033057e+00 2.004634792e+01 2.981886797e+01 2.943848831e+01 3.849691520e+01 2.765357191e+00 1.26 1.956497318e+00 1.809838445e+01 2.646721466e+01 2.591859236e+01 3.226315857e+01 2.702500241e+00 1.28 5.373494847e-01 1.627456938e+01 2.343231791e+01 2.280371524e+01 2.674844539e+01 2.615275187e+00 1.30 -6.056035857e-01 1.457225796e+01 2.068724674e+01 2.005192865e+01 2.188990454e+01 2.502863215e+00 1.32 -1.513980849e+00 1.298785245e+01 1.820724761e+01 1.762401721e+01 1.762694628e+01 2.365492715e+00 1.34 -2.224817519e+00 1.151702695e+01 1.596957251e+01 1.548377063e+01 1.390188355e+01 2.204190950e+00 1.36 -2.770708273e+00 1.015492063e+01 1.395332034e+01 1.359809925e+01 1.066036476e+01 2.020576632e+00 1.38 -3.180055152e+00 8.896302178e+00 1.213929027e+01 1.193702262e+01 7.851646859e+00 1.816687721e+00 1.40 -3.477378994e+00 7.735708194e+00 1.050984639e+01 1.047357218e+01 5.428736469e+00 1.594839920e+00 1.42 -3.683665485e+00 6.667558392e+00 9.048792643e+00 9.183636983e+00 3.348424798e+00 1.357511381e+00 1.44 -3.816724674e+00 5.686250300e+00 7.741257399e+00 8.045772174e+00 1.571238294e+00 1.107249919e+00 1.46 -3.891547156e+00 4.786235943e+00 6.573586751e+00 7.040990280e+00 6.132563084e-02 8.465994421e-01 1.48 -3.920647147e+00 3.962082863e+00 5.533246029e+00 6.152545446e+00 -1.213702628e+00 5.780426412e-01 1.50 -3.914384964e+00 3.208521580e+00 4.608728822e+00 5.365719107e+00 -2.282967471e+00 3.039574459e-01 1.52 -3.881263939e+00 2.520481658e+00 3.789727663e+00 4.667613481e+00 -3.172535532e+00 2.658497404e-02 1.54 -3.828200142e+00 1.893117869e+00 3.200120604e+00 4.046955723e+00 -3.905645210e+00 -2.519929042e-01 1.56 -3.760765297e+00 1.321828090e+00 3.254509853e+00 3.493915675e+00 -4.502936723e+00 -5.298680809e-01 1.58 -3.683401465e+00 8.022643762e-01 3.605086230e+00 2.999938413e+00 -4.982680119e+00 -8.053142882e-01 1.60 -3.599609280e+00 3.303383140e-01 3.986127266e+00 2.557591451e+00 -5.360997282e+00 -1.076789893e+00 1.62 -3.512111326e+00 -9.777817531e-02 4.259269447e+00 2.160426420e+00 -5.652074134e+00 -1.342936558e+00 1.64 -3.422992825e+00 -4.856557074e-01 4.366967852e+00 1.802855806e+00 -5.868361037e+00 -1.602574650e+00 1.66 -3.333821765e+00 -8.366132610e-01 4.300422466e+00 1.480043775e+00 -6.020760082e+00 -1.854696122e+00 1.68 -3.245750507e+00 -1.153726169e+00 4.077966843e+00 1.187808857e+00 -6.118798122e+00 -2.098455587e+00 1.70 -3.159601130e+00 -1.439835803e+00 3.730900690e+00 9.225379902e-01 -6.170785593e+00 -2.333160086e+00 1.72 -3.075936455e+00 -1.697560462e+00 3.294567286e+00 6.811110059e-01 -6.183961093e+00 -2.558257986e+00 1.74 -2.995118666e+00 -1.929307007e+00 2.803046492e+00 4.608346532e-01 -6.164622062e+00 -2.773327430e+00 1.76 -2.917357715e+00 -2.137283117e+00 2.286288481e+00 2.593849439e-01 -6.118242313e+00 -2.978064589e+00 1.78 -2.842750136e+00 -2.323511561e+00 1.768846908e+00 7.475703760e-02 -6.049577065e+00 -3.172271981e+00 1.80 -2.771309544e+00 -2.489846161e+00 1.269615027e+00 -9.477821362e-02 -5.962756310e+00 -3.355847063e+00 1.82 -2.702991310e+00 -2.637986121e+00 8.021566569e-01 -2.507119663e-01 -5.861367467e+00 -3.528771197e+00 1.84 -2.637711922e+00 -2.769488991e+00 3.753503142e-01 -3.943299262e-01 -5.748528127e+00 -3.691099157e+00 1.86 -2.575363917e+00 -2.885782525e+00 -5.834908056e-03 -5.267400961e-01 -5.626949806e+00 -3.842949221e+00 1.88 -2.515827159e+00 -2.988175571e+00 -3.395463756e-01 -6.488966099e-01 -5.498993511e+00 -3.984493896e+00 1.90 -2.458977205e+00 -3.077868002e+00 -6.263074901e-01 -7.616215339e-01 -5.366717904e+00 -4.115951344e+00 1.92 -2.404693668e+00 -3.155959830e+00 -8.683641630e-01 -8.656229785e-01 -5.231920740e+00 -4.237577491e+00 1.94 -2.352874013e+00 -3.223459550e+00 -1.069133663e+00 -9.615105543e-01 -5.096174220e+00 -4.349658822e+00 1.96 -2.303437989e+00 -3.281291766e+00 -1.232757218e+00 -1.049808673e+00 -4.960854785e+00 -4.452505875e+00 1.98 -2.256325866e+00 -3.330304183e+00 -1.363749070e+00 -1.130969246e+00 -4.827170922e+00 -4.546447386e+00 2.00 -2.211496462e+00 -3.371274009e+00 -1.466731228e+00 -1.205397424e+00 -4.696193485e+00 -4.631825067e+00 2.02 -2.168925046e+00 -3.404913800e+00 -1.546240177e+00 -1.273475346e+00 -4.568870754e+00 -4.708988997e+00 2.04 -2.128600991e+00 -3.431876829e+00 -1.606591239e+00 -1.335565656e+00 -4.446033944e+00 -4.778293569e+00 2.06 -2.090525043e+00 -3.452761987e+00 -1.651785725e+00 -1.392012550e+00 -4.328399015e+00 -4.840093977e+00 2.08 -2.054705975e+00 -3.468117559e+00 -1.685445256e+00 -1.443142753e+00 -4.216563785e+00 -4.894743163e+00 2.10 -2.021156342e+00 -3.478440527e+00 -1.710756686e+00 -1.489266455e+00 -4.110996710e+00 -4.942589068e+00 2.12 -1.989886956e+00 -3.484184533e+00 -1.730409260e+00 -1.530678171e+00 -4.012029232e+00 -4.983972621e+00 2.14 -1.960899601e+00 -3.485766361e+00 -1.746505979e+00 -1.567657728e+00 -3.919842323e+00 -5.019226057e+00 2.16 -1.934177454e+00 -3.483568879e+00 -1.760437691e+00 -1.600471608e+00 -3.834446151e+00 -5.048671458e+00 2.18 -1.909672744e+00 -3.477943711e+00 -1.772735272e+00 -1.629372933e+00 -3.755657983e+00 -5.072619601e+00 2.20 -1.887291412e+00 -3.469213701e+00 -1.782981280e+00 -1.654601883e+00 -3.683081680e+00 -5.091369074e+00 2.22 -1.866875262e+00 -3.457675175e+00 -1.789898319e+00 -1.676386345e+00 -3.616093188e+00 -5.105205634e+00 2.24 -1.848183241e+00 -3.443600024e+00 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